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 3c92_1_Y DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.734 174.700 0.057 0.000 1.109 1 T CA 0.000 62.130 62.100 0.050 0.000 1.349 1 T CB 0.000 68.893 68.868 0.042 0.000 0.612 2 T N 2.491 117.077 114.554 0.053 0.000 2.952 2 T HA 0.792 5.141 4.350 -0.002 0.000 0.305 2 T C -0.578 174.145 174.700 0.038 0.000 1.064 2 T CA 0.300 62.434 62.100 0.057 0.000 1.008 2 T CB 1.673 70.589 68.868 0.079 0.000 1.078 2 T HN 1.254 nan 8.240 nan 0.000 0.459 3 T N 0.494 115.069 114.554 0.036 0.000 2.883 3 T HA 0.826 5.175 4.350 -0.002 0.000 0.296 3 T C -1.135 173.572 174.700 0.011 0.000 1.117 3 T CA -0.701 61.412 62.100 0.022 0.000 1.006 3 T CB 1.648 70.534 68.868 0.031 0.000 1.191 3 T HN 1.195 nan 8.240 nan 0.000 0.508 4 V N 0.226 120.138 119.914 -0.004 0.000 2.924 4 V HA 0.830 4.949 4.120 -0.002 0.000 0.300 4 V C -0.494 175.589 176.094 -0.019 0.000 1.227 4 V CA 0.205 62.488 62.300 -0.029 0.000 0.954 4 V CB 1.691 33.477 31.823 -0.061 0.000 1.055 4 V HN 1.550 nan 8.190 nan 0.000 0.429 5 G N 5.366 114.156 108.800 -0.016 0.000 2.495 5 G HA2 0.781 4.740 3.960 -0.002 0.000 0.318 5 G HA3 0.781 4.740 3.960 -0.002 0.000 0.318 5 G C -1.499 173.387 174.900 -0.023 0.000 1.257 5 G CA -0.579 44.520 45.100 -0.002 0.000 0.962 5 G HN 1.102 nan 8.290 nan 0.000 0.483 6 I N 0.781 121.330 120.570 -0.035 0.000 2.686 6 I HA 0.569 4.738 4.170 -0.002 0.000 0.295 6 I C -0.712 175.380 176.117 -0.043 0.000 1.114 6 I CA -0.526 60.726 61.300 -0.080 0.000 1.038 6 I CB 2.507 40.414 38.000 -0.154 0.000 1.238 6 I HN 0.436 nan 8.210 nan 0.000 0.420 7 T N 7.512 122.042 114.554 -0.041 0.000 2.867 7 T HA 0.754 5.102 4.350 -0.002 0.000 0.282 7 T C -1.070 173.691 174.700 0.101 0.000 1.000 7 T CA -0.358 61.752 62.100 0.017 0.000 1.042 7 T CB 1.140 70.015 68.868 0.012 0.000 0.973 7 T HN 0.448 nan 8.240 nan 0.000 0.465 8 L N 1.484 122.754 121.223 0.078 0.000 2.591 8 L HA 0.714 5.053 4.340 -0.002 0.000 0.257 8 L C 0.324 177.212 176.870 0.030 0.000 0.935 8 L CA -1.296 53.601 54.840 0.095 0.000 0.873 8 L CB 1.040 43.168 42.059 0.116 0.000 1.397 8 L HN 0.445 nan 8.230 nan 0.000 0.414 9 K N 1.053 121.464 120.400 0.018 0.000 3.999 9 K HA -0.303 4.016 4.320 -0.002 0.000 0.269 9 K C 0.423 177.010 176.600 -0.020 0.000 0.686 9 K CA 2.697 58.981 56.287 -0.006 0.000 1.053 9 K CB -1.044 31.450 32.500 -0.010 0.000 0.744 9 K HN 1.038 nan 8.250 nan 0.000 0.793 10 D N 0.243 120.630 120.400 -0.022 0.000 2.788 10 D HA 0.537 5.176 4.640 -0.002 0.000 0.289 10 D C -0.907 175.374 176.300 -0.032 0.000 1.340 10 D CA 0.723 54.703 54.000 -0.034 0.000 0.831 10 D CB 0.557 41.337 40.800 -0.033 0.000 1.103 10 D HN 0.503 nan 8.370 nan 0.000 0.476 11 A N -0.560 122.245 122.820 -0.024 0.000 2.564 11 A HA 0.693 5.012 4.320 -0.002 0.000 0.291 11 A C -1.730 175.849 177.584 -0.007 0.000 1.102 11 A CA -0.714 51.314 52.037 -0.015 0.000 0.660 11 A CB 1.840 20.833 19.000 -0.011 0.000 1.283 11 A HN 0.033 nan 8.150 nan 0.000 0.430 12 V N 0.827 120.743 119.914 0.003 0.000 2.686 12 V HA 0.766 4.885 4.120 -0.002 0.000 0.306 12 V C -1.529 174.567 176.094 0.004 0.000 1.065 12 V CA -0.536 61.771 62.300 0.012 0.000 0.894 12 V CB 1.365 33.210 31.823 0.037 0.000 1.004 12 V HN 0.790 nan 8.190 nan 0.000 0.424 13 I N 6.798 127.364 120.570 -0.005 0.000 2.603 13 I HA 0.638 4.807 4.170 -0.002 0.000 0.300 13 I C -0.262 175.845 176.117 -0.016 0.000 1.017 13 I CA -0.625 60.661 61.300 -0.024 0.000 1.098 13 I CB 2.222 40.204 38.000 -0.030 0.000 1.279 13 I HN 0.493 nan 8.210 nan 0.000 0.437 14 M N 4.282 123.868 119.600 -0.023 0.000 2.378 14 M HA 0.765 5.244 4.480 -0.002 0.000 0.289 14 M C -1.105 175.182 176.300 -0.022 0.000 1.136 14 M CA -0.399 54.898 55.300 -0.004 0.000 0.917 14 M CB 2.617 35.242 32.600 0.042 0.000 1.669 14 M HN 0.726 nan 8.290 nan 0.000 0.461 15 A N 1.285 124.093 122.820 -0.019 0.000 2.594 15 A HA 1.029 5.348 4.320 -0.002 0.000 0.291 15 A C -0.816 176.757 177.584 -0.018 0.000 1.105 15 A CA -0.592 51.429 52.037 -0.026 0.000 0.694 15 A CB 2.009 20.990 19.000 -0.032 0.000 1.291 15 A HN 0.822 nan 8.150 nan 0.000 0.410 16 T N -1.625 112.915 114.554 -0.024 0.000 2.802 16 T HA 0.651 5.000 4.350 -0.002 0.000 0.311 16 T C -0.412 174.277 174.700 -0.019 0.000 1.405 16 T CA -0.306 61.785 62.100 -0.016 0.000 1.016 16 T CB 1.358 70.211 68.868 -0.026 0.000 1.352 16 T HN 0.994 nan 8.240 nan 0.000 0.498 17 E N 1.395 121.591 120.200 -0.006 0.000 3.837 17 E HA 0.622 4.971 4.350 -0.002 0.000 0.280 17 E C 0.507 177.100 176.600 -0.012 0.000 1.282 17 E CA -0.867 55.530 56.400 -0.005 0.000 1.431 17 E CB 0.334 30.039 29.700 0.009 0.000 1.509 17 E HN 0.912 nan 8.360 nan 0.000 0.728 18 R N -0.810 119.688 120.500 -0.004 0.000 2.481 18 R HA 0.256 4.595 4.340 -0.002 0.000 0.396 18 R C -0.673 175.634 176.300 0.011 0.000 0.950 18 R CA -0.503 55.593 56.100 -0.006 0.000 1.095 18 R CB -0.090 30.194 30.300 -0.026 0.000 1.472 18 R HN 0.413 nan 8.270 nan 0.000 0.628 19 R N 1.633 122.145 120.500 0.020 0.000 2.254 19 R HA 0.392 4.731 4.340 -0.002 0.000 0.318 19 R C -0.580 175.739 176.300 0.032 0.000 1.031 19 R CA -0.436 55.681 56.100 0.028 0.000 0.905 19 R CB 1.824 32.140 30.300 0.026 0.000 1.050 19 R HN 0.151 nan 8.270 nan 0.000 0.456 20 V N 2.676 122.616 119.914 0.043 0.000 2.384 20 V HA 0.552 4.671 4.120 -0.002 0.000 0.287 20 V C -0.941 175.153 176.094 0.000 0.000 1.020 20 V CA -0.153 62.172 62.300 0.042 0.000 0.850 20 V CB 1.566 33.433 31.823 0.074 0.000 0.987 20 V HN 0.914 nan 8.190 nan 0.000 0.436 21 T N 6.252 120.795 114.554 -0.019 0.000 2.916 21 T HA 0.561 4.909 4.350 -0.002 0.000 0.292 21 T C -0.628 174.031 174.700 -0.068 0.000 1.055 21 T CA -0.723 61.337 62.100 -0.067 0.000 1.009 21 T CB 1.692 70.549 68.868 -0.017 0.000 1.118 21 T HN 0.962 nan 8.240 nan 0.000 0.497 22 M N 4.179 123.708 119.600 -0.118 0.000 2.158 22 M HA 0.315 4.794 4.480 -0.002 0.000 0.326 22 M C 0.170 176.487 176.300 0.028 0.000 1.014 22 M CA 0.073 55.338 55.300 -0.059 0.000 0.961 22 M CB -0.746 31.782 32.600 -0.120 0.000 1.327 22 M HN 1.064 nan 8.290 nan 0.000 0.393 23 E N 0.688 120.909 120.200 0.035 0.000 3.125 23 E HA -0.322 4.027 4.350 -0.002 0.000 0.382 23 E C 0.098 176.739 176.600 0.068 0.000 1.439 23 E CA 1.985 58.418 56.400 0.055 0.000 1.240 23 E CB -1.084 28.657 29.700 0.067 0.000 1.589 23 E HN 0.905 nan 8.360 nan 0.000 0.491 24 N N 1.092 119.851 118.700 0.099 0.000 2.273 24 N HA -0.014 4.725 4.740 -0.002 0.000 0.192 24 N C 0.359 175.971 175.510 0.172 0.000 1.132 24 N CA 0.047 53.159 53.050 0.102 0.000 0.887 24 N CB 0.274 38.809 38.487 0.080 0.000 1.048 24 N HN 0.199 nan 8.380 nan 0.000 0.490 25 F N 4.176 124.124 119.950 -0.003 0.000 2.541 25 F HA 0.297 4.822 4.527 -0.003 0.000 0.347 25 F C 0.408 176.194 175.800 -0.023 0.000 1.242 25 F CA -2.180 55.811 58.000 -0.015 0.000 1.123 25 F CB -0.231 38.758 39.000 -0.019 0.000 1.354 25 F HN -0.102 nan 8.300 nan 0.000 0.621 26 I N 8.607 129.312 120.570 0.225 0.000 2.471 26 I HA -0.067 4.102 4.170 -0.002 0.000 0.294 26 I C 0.750 176.775 176.117 -0.154 0.000 1.123 26 I CA 0.412 61.710 61.300 -0.003 0.000 1.336 26 I CB 0.557 38.588 38.000 0.052 0.000 1.430 26 I HN 0.852 nan 8.210 nan 0.000 0.533 27 M N 7.107 126.368 119.600 -0.564 0.000 2.501 27 M HA 0.078 4.557 4.480 -0.002 0.000 0.261 27 M C -0.464 175.418 176.300 -0.698 0.000 1.129 27 M CA 0.718 55.529 55.300 -0.815 0.000 1.126 27 M CB 0.236 32.078 32.600 -1.263 0.000 1.359 27 M HN 0.494 nan 8.290 nan 0.000 0.471 28 H N 0.608 119.604 119.070 -0.123 0.000 2.744 28 H HA 0.288 4.843 4.556 -0.002 0.000 0.339 28 H C -0.316 174.993 175.328 -0.030 0.000 1.004 28 H CA -0.367 55.647 56.048 -0.057 0.000 1.257 28 H CB 1.420 31.149 29.762 -0.054 0.000 1.552 28 H HN 0.133 nan 8.280 nan 0.000 0.522 29 K N 1.535 121.992 120.400 0.095 0.000 2.314 29 K HA 0.052 4.371 4.320 -0.002 0.000 0.198 29 K C -0.130 176.499 176.600 0.047 0.000 1.045 29 K CA 0.604 56.925 56.287 0.056 0.000 0.988 29 K CB 0.368 32.894 32.500 0.043 0.000 0.783 29 K HN 0.387 nan 8.250 nan 0.000 0.484 30 N N 0.898 119.631 118.700 0.054 0.000 2.790 30 N HA 0.165 4.904 4.740 -0.002 0.000 0.256 30 N C -0.713 174.800 175.510 0.005 0.000 1.409 30 N CA -0.451 52.612 53.050 0.022 0.000 0.799 30 N CB 1.775 40.271 38.487 0.015 0.000 1.170 30 N HN 0.091 nan 8.380 nan 0.000 0.507 31 G N 0.482 109.283 108.800 0.002 0.000 2.535 31 G HA2 0.381 4.340 3.960 -0.002 0.000 0.303 31 G HA3 0.381 4.340 3.960 -0.002 0.000 0.303 31 G C -0.741 174.133 174.900 -0.044 0.000 1.237 31 G CA -0.357 44.733 45.100 -0.017 0.000 0.986 31 G HN 0.222 nan 8.290 nan 0.000 0.494 32 K N -0.433 119.931 120.400 -0.059 0.000 2.376 32 K HA 0.428 4.747 4.320 -0.002 0.000 0.257 32 K C -0.248 176.183 176.600 -0.281 0.000 0.939 32 K CA -0.609 55.562 56.287 -0.194 0.000 0.809 32 K CB 1.207 33.568 32.500 -0.232 0.000 1.121 32 K HN 0.395 nan 8.250 nan 0.000 0.425 33 K N 3.039 123.231 120.400 -0.346 0.000 2.483 33 K HA 0.165 4.484 4.320 -0.002 0.000 0.206 33 K C -0.632 175.776 176.600 -0.320 0.000 1.086 33 K CA -0.399 55.753 56.287 -0.224 0.000 1.052 33 K CB 0.658 33.128 32.500 -0.049 0.000 0.904 33 K HN 0.239 nan 8.250 nan 0.000 0.557 34 L N 0.842 121.702 121.223 -0.604 0.000 2.362 34 L HA 0.576 4.915 4.340 -0.002 0.000 0.275 34 L C -1.645 174.862 176.870 -0.606 0.000 0.998 34 L CA -0.674 53.962 54.840 -0.340 0.000 0.820 34 L CB 0.807 42.786 42.059 -0.134 0.000 1.270 34 L HN -0.091 nan 8.230 nan 0.000 0.415 35 F N 2.542 122.528 119.950 0.059 0.000 2.569 35 F HA 0.456 4.982 4.527 -0.002 0.000 0.312 35 F C -0.126 175.601 175.800 -0.122 0.000 1.109 35 F CA -0.583 57.412 58.000 -0.009 0.000 0.919 35 F CB 1.856 40.832 39.000 -0.041 0.000 1.211 35 F HN 0.490 nan 8.300 nan 0.000 0.446 36 Q N 3.003 122.701 119.800 -0.171 0.000 2.288 36 Q HA 0.424 4.763 4.340 -0.002 0.000 0.254 36 Q C -0.205 175.632 176.000 -0.272 0.000 0.932 36 Q CA 0.052 55.422 55.803 -0.721 0.000 0.902 36 Q CB 1.180 29.245 28.738 -1.121 0.000 1.203 36 Q HN 0.968 nan 8.270 nan 0.000 0.415 37 I N 1.890 122.326 120.570 -0.224 0.000 4.288 37 I HA 0.249 4.418 4.170 -0.002 0.000 0.331 37 I C -0.852 175.194 176.117 -0.118 0.000 1.322 37 I CA 0.204 61.431 61.300 -0.123 0.000 1.149 37 I CB 0.816 38.773 38.000 -0.071 0.000 1.112 37 I HN 0.745 nan 8.210 nan 0.000 0.403 38 D N -1.491 118.824 120.400 -0.141 0.000 2.720 38 D HA 0.034 4.673 4.640 -0.002 0.000 0.239 38 D C 0.937 177.159 176.300 -0.129 0.000 1.218 38 D CA 0.429 54.364 54.000 -0.108 0.000 0.748 38 D CB 1.115 41.877 40.800 -0.064 0.000 1.387 38 D HN 0.067 nan 8.370 nan 0.000 0.438 39 T N -0.020 114.432 114.554 -0.169 0.000 2.701 39 T HA -0.300 4.049 4.350 -0.002 0.000 0.265 39 T C 1.242 175.776 174.700 -0.276 0.000 1.032 39 T CA 1.601 63.525 62.100 -0.294 0.000 1.158 39 T CB -0.496 68.077 68.868 -0.491 0.000 0.854 39 T HN 0.453 nan 8.240 nan 0.000 0.463 40 Y N 1.849 122.177 120.300 0.047 0.000 2.734 40 Y HA 0.620 5.169 4.550 -0.002 0.000 0.278 40 Y C 0.758 176.713 175.900 0.092 0.000 1.108 40 Y CA -0.930 57.220 58.100 0.083 0.000 1.211 40 Y CB 0.258 38.759 38.460 0.068 0.000 1.182 40 Y HN 0.471 nan 8.280 nan 0.000 0.547 41 T N -1.564 113.098 114.554 0.180 0.000 2.885 41 T HA 0.769 5.118 4.350 -0.002 0.000 0.322 41 T C -0.532 174.203 174.700 0.058 0.000 1.387 41 T CA -0.206 61.980 62.100 0.143 0.000 1.041 41 T CB 1.435 70.359 68.868 0.094 0.000 1.287 41 T HN 0.304 nan 8.240 nan 0.000 0.491 42 G N 1.784 110.668 108.800 0.139 0.000 2.725 42 G HA2 0.752 4.711 3.960 -0.002 0.000 0.288 42 G HA3 0.752 4.711 3.960 -0.002 0.000 0.288 42 G C -1.675 173.306 174.900 0.134 0.000 1.399 42 G CA -0.818 44.359 45.100 0.128 0.000 0.859 42 G HN 0.917 nan 8.290 nan 0.000 0.479 43 M N 0.907 120.598 119.600 0.151 0.000 2.470 43 M HA 0.535 5.014 4.480 -0.002 0.000 0.285 43 M C -0.952 175.465 176.300 0.194 0.000 1.213 43 M CA -0.645 54.740 55.300 0.141 0.000 0.901 43 M CB 2.566 35.219 32.600 0.090 0.000 1.718 43 M HN 0.755 nan 8.290 nan 0.000 0.469 44 T N 1.911 116.554 114.554 0.149 0.000 2.792 44 T HA 0.643 4.992 4.350 -0.002 0.000 0.280 44 T C -0.541 174.243 174.700 0.140 0.000 0.990 44 T CA -0.641 61.543 62.100 0.140 0.000 0.960 44 T CB 0.978 69.896 68.868 0.084 0.000 0.939 44 T HN 0.603 nan 8.240 nan 0.000 0.439 45 I N 2.757 123.440 120.570 0.189 0.000 2.440 45 I HA 0.655 4.823 4.170 -0.002 0.000 0.294 45 I C 0.088 176.265 176.117 0.101 0.000 0.995 45 I CA -0.416 60.975 61.300 0.152 0.000 1.306 45 I CB 1.323 39.473 38.000 0.250 0.000 1.407 45 I HN 1.045 nan 8.210 nan 0.000 0.501 46 A N 4.488 127.350 122.820 0.069 0.000 2.512 46 A HA 0.774 5.093 4.320 -0.002 0.000 0.294 46 A C -0.375 177.236 177.584 0.045 0.000 1.054 46 A CA 0.262 52.332 52.037 0.056 0.000 0.756 46 A CB 1.082 20.114 19.000 0.053 0.000 1.293 46 A HN 1.064 nan 8.150 nan 0.000 0.395 47 G N 0.032 108.856 108.800 0.041 0.000 2.247 47 G HA2 0.491 4.450 3.960 -0.002 0.000 0.229 47 G HA3 0.491 4.450 3.960 -0.002 0.000 0.229 47 G C -1.252 173.668 174.900 0.033 0.000 1.345 47 G CA -0.188 44.933 45.100 0.036 0.000 1.100 47 G HN 2.100 nan 8.290 nan 0.000 0.473 48 L N 2.138 123.381 121.223 0.033 0.000 2.418 48 L HA 0.505 4.844 4.340 -0.002 0.000 0.274 48 L C 2.036 178.921 176.870 0.025 0.000 1.135 48 L CA 0.680 55.537 54.840 0.028 0.000 0.870 48 L CB 0.759 42.836 42.059 0.029 0.000 1.154 48 L HN 1.393 nan 8.230 nan 0.000 0.462 49 V N 3.951 123.878 119.914 0.021 0.000 2.231 49 V HA -0.205 3.913 4.120 -0.002 0.000 0.250 49 V C 2.163 178.256 176.094 -0.003 0.000 1.058 49 V CA 1.997 64.306 62.300 0.014 0.000 1.022 49 V CB -2.286 29.545 31.823 0.013 0.000 0.640 49 V HN 0.895 nan 8.190 nan 0.000 0.445 50 G N 0.578 109.377 108.800 -0.001 0.000 2.599 50 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.219 50 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.219 50 G C 1.214 176.105 174.900 -0.015 0.000 1.193 50 G CA 1.479 46.573 45.100 -0.010 0.000 0.778 50 G HN 0.585 nan 8.290 nan 0.000 0.589 51 D N 0.932 121.348 120.400 0.027 0.000 2.123 51 D HA -0.045 4.594 4.640 -0.002 0.000 0.196 51 D C 2.846 179.114 176.300 -0.053 0.000 0.992 51 D CA 1.337 55.388 54.000 0.085 0.000 0.833 51 D CB -0.692 40.224 40.800 0.193 0.000 0.954 51 D HN 0.333 nan 8.370 nan 0.000 0.455 52 A N 0.940 123.732 122.820 -0.047 0.000 1.859 52 A HA -0.292 4.026 4.320 -0.002 0.000 0.217 52 A C 2.180 179.660 177.584 -0.173 0.000 1.198 52 A CA 2.004 53.989 52.037 -0.086 0.000 0.629 52 A CB -0.836 18.155 19.000 -0.015 0.000 0.830 52 A HN 0.245 nan 8.150 nan 0.000 0.446 53 Q N -0.969 118.739 119.800 -0.152 0.000 2.020 53 Q HA -0.128 4.211 4.340 -0.002 0.000 0.202 53 Q C 2.193 178.028 176.000 -0.274 0.000 0.982 53 Q CA 1.669 57.341 55.803 -0.218 0.000 0.838 53 Q CB -0.567 28.091 28.738 -0.133 0.000 0.899 53 Q HN 0.527 nan 8.270 nan 0.000 0.423 54 V N 0.662 120.418 119.914 -0.263 0.000 2.392 54 V HA -0.240 3.878 4.120 -0.002 0.000 0.249 54 V C 2.001 177.712 176.094 -0.639 0.000 1.059 54 V CA 1.453 63.511 62.300 -0.403 0.000 1.051 54 V CB -0.316 31.286 31.823 -0.368 0.000 0.658 54 V HN 0.317 nan 8.190 nan 0.000 0.455 55 L N -0.288 120.600 121.223 -0.559 0.000 2.017 55 L HA -0.083 4.255 4.340 -0.002 0.000 0.208 55 L C 2.585 179.237 176.870 -0.364 0.000 1.073 55 L CA 2.283 56.782 54.840 -0.568 0.000 0.745 55 L CB -0.897 40.856 42.059 -0.510 0.000 0.894 55 L HN 0.249 nan 8.230 nan 0.000 0.432 56 V N -0.280 119.424 119.914 -0.350 0.000 2.332 56 V HA -0.340 3.779 4.120 -0.002 0.000 0.248 56 V C 2.761 178.712 176.094 -0.238 0.000 1.055 56 V CA 1.948 64.040 62.300 -0.345 0.000 1.038 56 V CB -0.273 31.172 31.823 -0.630 0.000 0.651 56 V HN 0.510 nan 8.190 nan 0.000 0.450 57 R N -1.539 118.839 120.500 -0.203 0.000 2.083 57 R HA -0.178 4.160 4.340 -0.002 0.000 0.237 57 R C 2.280 178.634 176.300 0.090 0.000 1.137 57 R CA 2.067 58.130 56.100 -0.061 0.000 0.951 57 R CB -0.672 29.621 30.300 -0.013 0.000 0.851 57 R HN 0.486 nan 8.270 nan 0.000 0.434 58 Y N 0.715 120.936 120.300 -0.133 0.000 2.053 58 Y HA -0.247 4.302 4.550 -0.002 0.000 0.277 58 Y C 2.420 178.252 175.900 -0.113 0.000 1.159 58 Y CA 1.085 59.119 58.100 -0.110 0.000 1.125 58 Y CB -0.875 37.511 38.460 -0.122 0.000 0.969 58 Y HN -0.014 nan 8.280 nan 0.000 0.492 59 M N 0.295 119.922 119.600 0.046 0.000 2.089 59 M HA -0.245 4.234 4.480 -0.002 0.000 0.257 59 M C 2.155 178.424 176.300 -0.050 0.000 1.071 59 M CA 1.741 57.019 55.300 -0.036 0.000 1.096 59 M CB -0.591 31.956 32.600 -0.087 0.000 1.330 59 M HN 0.136 nan 8.290 nan 0.000 0.403 60 K N -1.095 119.271 120.400 -0.057 0.000 1.978 60 K HA -0.179 4.140 4.320 -0.002 0.000 0.214 60 K C 1.869 178.445 176.600 -0.041 0.000 1.049 60 K CA 1.832 58.082 56.287 -0.062 0.000 0.939 60 K CB -0.419 32.038 32.500 -0.073 0.000 0.721 60 K HN 0.389 nan 8.250 nan 0.000 0.441 61 A N 1.060 123.865 122.820 -0.024 0.000 1.883 61 A HA -0.243 4.075 4.320 -0.002 0.000 0.217 61 A C 2.006 179.578 177.584 -0.021 0.000 1.186 61 A CA 2.142 54.165 52.037 -0.022 0.000 0.624 61 A CB -0.751 18.235 19.000 -0.023 0.000 0.822 61 A HN 0.508 nan 8.150 nan 0.000 0.444 62 E N -0.439 119.745 120.200 -0.027 0.000 2.130 62 E HA -0.202 4.147 4.350 -0.002 0.000 0.196 62 E C 1.657 178.254 176.600 -0.005 0.000 0.998 62 E CA 1.384 57.771 56.400 -0.022 0.000 0.806 62 E CB -0.346 29.334 29.700 -0.033 0.000 0.738 62 E HN 0.404 nan 8.360 nan 0.000 0.459 63 L N 0.585 121.786 121.223 -0.036 0.000 2.072 63 L HA -0.021 4.318 4.340 -0.002 0.000 0.205 63 L C 2.376 179.252 176.870 0.010 0.000 1.079 63 L CA 1.908 56.715 54.840 -0.055 0.000 0.752 63 L CB -0.694 41.313 42.059 -0.088 0.000 0.906 63 L HN 0.248 nan 8.230 nan 0.000 0.436 64 E N -0.552 119.651 120.200 0.003 0.000 2.031 64 E HA -0.273 4.076 4.350 -0.002 0.000 0.193 64 E C 2.242 178.869 176.600 0.044 0.000 0.994 64 E CA 1.338 57.746 56.400 0.014 0.000 0.800 64 E CB -0.180 29.515 29.700 -0.007 0.000 0.752 64 E HN 0.281 nan 8.360 nan 0.000 0.447 65 L N 0.387 121.635 121.223 0.041 0.000 2.013 65 L HA -0.230 4.109 4.340 -0.002 0.000 0.212 65 L C 2.309 179.229 176.870 0.084 0.000 1.073 65 L CA 2.046 56.911 54.840 0.042 0.000 0.753 65 L CB -0.830 41.244 42.059 0.025 0.000 0.890 65 L HN 0.310 nan 8.230 nan 0.000 0.432 66 Y N 0.325 120.608 120.300 -0.029 0.000 2.165 66 Y HA -0.297 4.252 4.550 -0.002 0.000 0.286 66 Y C 2.871 178.761 175.900 -0.018 0.000 1.155 66 Y CA 2.240 60.326 58.100 -0.024 0.000 1.164 66 Y CB -0.358 38.087 38.460 -0.025 0.000 0.978 66 Y HN 0.224 nan 8.280 nan 0.000 0.513 67 R N -0.407 120.272 120.500 0.298 0.000 2.080 67 R HA -0.203 4.136 4.340 -0.002 0.000 0.236 67 R C 1.980 178.317 176.300 0.063 0.000 1.137 67 R CA 2.035 58.246 56.100 0.185 0.000 0.943 67 R CB -0.464 29.899 30.300 0.106 0.000 0.846 67 R HN 0.359 nan 8.270 nan 0.000 0.431 68 L N 1.123 122.366 121.223 0.034 0.000 1.989 68 L HA -0.189 4.150 4.340 -0.002 0.000 0.211 68 L C 2.513 179.365 176.870 -0.029 0.000 1.071 68 L CA 1.812 56.652 54.840 0.000 0.000 0.749 68 L CB -1.062 40.995 42.059 -0.002 0.000 0.890 68 L HN 0.272 nan 8.230 nan 0.000 0.431 69 Q N -0.905 118.863 119.800 -0.053 0.000 2.050 69 Q HA -0.181 4.158 4.340 -0.002 0.000 0.202 69 Q C 2.204 178.121 176.000 -0.139 0.000 0.980 69 Q CA 1.597 57.342 55.803 -0.096 0.000 0.840 69 Q CB -0.146 28.520 28.738 -0.119 0.000 0.898 69 Q HN 0.355 nan 8.270 nan 0.000 0.424 70 R N -0.263 120.108 120.500 -0.216 0.000 2.310 70 R HA 0.082 4.421 4.340 -0.002 0.000 0.202 70 R C 0.260 176.505 176.300 -0.092 0.000 0.933 70 R CA -0.011 55.953 56.100 -0.227 0.000 1.054 70 R CB 0.325 30.335 30.300 -0.484 0.000 0.985 70 R HN 0.026 nan 8.270 nan 0.000 0.489 71 R N -0.784 119.690 120.500 -0.044 0.000 3.946 71 R HA -0.156 4.183 4.340 -0.002 0.000 0.329 71 R C -1.073 175.244 176.300 0.029 0.000 1.209 71 R CA 1.079 57.176 56.100 -0.004 0.000 0.909 71 R CB -1.760 28.534 30.300 -0.011 0.000 1.355 71 R HN 0.149 nan 8.270 nan 0.000 0.539 72 V N -0.612 119.338 119.914 0.060 0.000 3.216 72 V HA 0.503 4.622 4.120 -0.002 0.000 0.302 72 V C -0.879 175.330 176.094 0.191 0.000 1.286 72 V CA -0.891 61.475 62.300 0.110 0.000 1.048 72 V CB 2.369 34.253 31.823 0.101 0.000 1.081 72 V HN 0.348 nan 8.190 nan 0.000 0.442 73 N N 3.268 122.074 118.700 0.176 0.000 2.529 73 N HA 0.427 5.166 4.740 -0.002 0.000 0.278 73 N C -0.181 175.416 175.510 0.145 0.000 1.146 73 N CA -0.217 52.929 53.050 0.160 0.000 0.980 73 N CB 1.062 39.640 38.487 0.152 0.000 1.124 73 N HN 0.782 nan 8.380 nan 0.000 0.458 74 M N 2.737 122.305 119.600 -0.055 0.000 2.219 74 M HA 0.225 4.704 4.480 -0.002 0.000 0.353 74 M C -2.268 173.953 176.300 -0.131 0.000 1.304 74 M CA -1.163 53.942 55.300 -0.325 0.000 1.115 74 M CB 0.561 32.602 32.600 -0.932 0.000 1.664 74 M HN 0.318 nan 8.290 nan 0.000 0.459 75 P HA -0.002 nan 4.420 nan 0.000 0.269 75 P C 0.695 177.946 177.300 -0.082 0.000 1.215 75 P CA -0.450 62.637 63.100 -0.021 0.000 0.780 75 P CB 0.442 32.140 31.700 -0.004 0.000 0.898 76 I N 1.536 122.093 120.570 -0.023 0.000 2.127 76 I HA -0.228 3.941 4.170 -0.002 0.000 0.241 76 I C 2.079 177.988 176.117 -0.346 0.000 1.075 76 I CA 1.862 63.117 61.300 -0.075 0.000 1.334 76 I CB -1.388 36.714 38.000 0.170 0.000 1.040 76 I HN 0.579 nan 8.210 nan 0.000 0.405 77 E N 0.907 120.886 120.200 -0.369 0.000 2.130 77 E HA -0.229 4.119 4.350 -0.002 0.000 0.196 77 E C 2.259 178.625 176.600 -0.390 0.000 0.998 77 E CA 1.575 57.662 56.400 -0.523 0.000 0.806 77 E CB 0.027 29.594 29.700 -0.222 0.000 0.738 77 E HN 0.465 nan 8.360 nan 0.000 0.459 78 A N 0.568 123.239 122.820 -0.249 0.000 1.858 78 A HA -0.172 4.147 4.320 -0.002 0.000 0.216 78 A C 2.456 179.896 177.584 -0.239 0.000 1.190 78 A CA 1.601 53.518 52.037 -0.199 0.000 0.617 78 A CB -1.112 17.791 19.000 -0.162 0.000 0.827 78 A HN 0.312 nan 8.150 nan 0.000 0.443 79 V N -0.115 119.639 119.914 -0.266 0.000 2.392 79 V HA -0.183 3.936 4.120 -0.002 0.000 0.249 79 V C 2.693 178.639 176.094 -0.246 0.000 1.059 79 V CA 2.449 64.605 62.300 -0.239 0.000 1.051 79 V CB -0.931 30.772 31.823 -0.201 0.000 0.658 79 V HN 0.634 nan 8.190 nan 0.000 0.455 80 A N -0.488 122.107 122.820 -0.375 0.000 1.865 80 A HA -0.228 4.091 4.320 -0.002 0.000 0.217 80 A C 2.372 179.803 177.584 -0.255 0.000 1.191 80 A CA 2.855 54.652 52.037 -0.400 0.000 0.623 80 A CB -1.443 17.034 19.000 -0.871 0.000 0.826 80 A HN 0.558 nan 8.150 nan 0.000 0.444 81 T N 0.254 114.654 114.554 -0.256 0.000 2.635 81 T HA -0.205 4.144 4.350 -0.002 0.000 0.267 81 T C 1.873 176.509 174.700 -0.107 0.000 1.040 81 T CA 1.738 63.748 62.100 -0.150 0.000 1.156 81 T CB -0.559 68.231 68.868 -0.129 0.000 0.863 81 T HN 0.412 nan 8.240 nan 0.000 0.430 82 L N 0.923 122.078 121.223 -0.113 0.000 2.013 82 L HA -0.058 4.281 4.340 -0.002 0.000 0.212 82 L C 2.175 179.005 176.870 -0.067 0.000 1.073 82 L CA 1.669 56.462 54.840 -0.079 0.000 0.753 82 L CB -0.955 41.050 42.059 -0.090 0.000 0.890 82 L HN 0.131 nan 8.230 nan 0.000 0.432 83 L N -0.559 120.611 121.223 -0.088 0.000 2.083 83 L HA -0.170 4.169 4.340 -0.002 0.000 0.209 83 L C 2.821 179.660 176.870 -0.051 0.000 1.083 83 L CA 2.012 56.807 54.840 -0.074 0.000 0.752 83 L CB -1.197 40.807 42.059 -0.092 0.000 0.899 83 L HN 0.649 nan 8.230 nan 0.000 0.433 84 S N -0.467 115.199 115.700 -0.057 0.000 2.353 84 S HA -0.247 4.222 4.470 -0.002 0.000 0.222 84 S C 1.856 176.443 174.600 -0.021 0.000 1.035 84 S CA 1.930 60.108 58.200 -0.035 0.000 1.025 84 S CB -0.399 62.775 63.200 -0.043 0.000 0.902 84 S HN 0.621 nan 8.310 nan 0.000 0.440 85 N N 0.556 119.241 118.700 -0.024 0.000 2.061 85 N HA -0.077 4.662 4.740 -0.002 0.000 0.193 85 N C 2.021 177.536 175.510 0.008 0.000 1.030 85 N CA 2.062 55.105 53.050 -0.011 0.000 0.856 85 N CB -0.276 38.203 38.487 -0.014 0.000 1.023 85 N HN 0.417 nan 8.380 nan 0.000 0.424 86 M N -0.191 119.419 119.600 0.016 0.000 2.073 86 M HA -0.199 4.280 4.480 -0.002 0.000 0.258 86 M C 1.628 177.989 176.300 0.100 0.000 1.070 86 M CA 1.397 56.732 55.300 0.058 0.000 1.103 86 M CB -0.345 32.282 32.600 0.045 0.000 1.321 86 M HN 0.156 nan 8.290 nan 0.000 0.405 87 L N 0.566 121.836 121.223 0.078 0.000 1.994 87 L HA -0.226 4.113 4.340 -0.002 0.000 0.208 87 L C 2.307 179.207 176.870 0.049 0.000 1.071 87 L CA 1.816 56.723 54.840 0.111 0.000 0.745 87 L CB -1.379 40.720 42.059 0.067 0.000 0.892 87 L HN 0.442 nan 8.230 nan 0.000 0.431 88 N N -0.097 118.606 118.700 0.006 0.000 2.069 88 N HA -0.292 4.447 4.740 -0.002 0.000 0.191 88 N C 1.903 177.384 175.510 -0.049 0.000 1.031 88 N CA 1.682 54.710 53.050 -0.036 0.000 0.852 88 N CB -0.083 38.382 38.487 -0.037 0.000 1.018 88 N HN 0.505 nan 8.380 nan 0.000 0.423 89 Q N 0.067 119.859 119.800 -0.014 0.000 2.376 89 Q HA -0.092 4.246 4.340 -0.002 0.000 0.211 89 Q C 0.996 176.990 176.000 -0.011 0.000 0.986 89 Q CA 0.855 56.653 55.803 -0.008 0.000 0.886 89 Q CB 0.163 28.912 28.738 0.018 0.000 0.927 89 Q HN 0.219 nan 8.270 nan 0.000 0.457 90 V N 0.580 120.485 119.914 -0.015 0.000 2.991 90 V HA 0.052 4.171 4.120 -0.002 0.000 0.355 90 V C 1.056 177.107 176.094 -0.073 0.000 1.384 90 V CA 0.042 62.322 62.300 -0.032 0.000 1.171 90 V CB 0.137 31.939 31.823 -0.035 0.000 1.190 90 V HN 0.385 nan 8.190 nan 0.000 0.540 91 K N -0.646 119.671 120.400 -0.139 0.000 2.160 91 K HA -0.217 4.102 4.320 -0.002 0.000 0.206 91 K C 1.273 177.760 176.600 -0.189 0.000 1.047 91 K CA 2.248 58.410 56.287 -0.208 0.000 0.930 91 K CB -0.490 31.800 32.500 -0.351 0.000 0.720 91 K HN 0.496 nan 8.250 nan 0.000 0.450 92 Y N 0.480 120.767 120.300 -0.021 0.000 2.578 92 Y HA 0.221 4.770 4.550 -0.000 0.000 0.297 92 Y C 0.778 176.655 175.900 -0.039 0.000 1.176 92 Y CA 0.328 58.413 58.100 -0.025 0.000 1.315 92 Y CB 0.202 38.651 38.460 -0.019 0.000 1.031 92 Y HN 0.051 nan 8.280 nan 0.000 0.524 93 M N 0.843 120.474 119.600 0.051 0.000 4.981 93 M HA 0.183 4.662 4.480 -0.002 0.000 0.584 93 M C -2.689 173.546 176.300 -0.108 0.000 2.270 93 M CA -1.110 54.178 55.300 -0.020 0.000 0.414 93 M CB 1.288 33.869 32.600 -0.032 0.000 1.445 93 M HN -0.192 nan 8.290 nan 0.000 0.634 94 P HA -0.067 nan 4.420 nan 0.000 0.269 94 P C -1.262 175.953 177.300 -0.141 0.000 1.211 94 P CA 0.449 63.495 63.100 -0.091 0.000 0.781 94 P CB 0.551 32.238 31.700 -0.022 0.000 0.877 95 Y N 0.742 121.029 120.300 -0.021 0.000 2.452 95 Y HA 0.238 4.787 4.550 -0.001 0.000 0.348 95 Y C 1.330 177.215 175.900 -0.024 0.000 0.985 95 Y CA -0.021 58.060 58.100 -0.031 0.000 1.214 95 Y CB 0.308 38.740 38.460 -0.047 0.000 1.136 95 Y HN 0.180 nan 8.280 nan 0.000 0.523 96 M N 4.893 124.548 119.600 0.092 0.000 2.869 96 M HA 0.251 4.730 4.480 -0.002 0.000 0.299 96 M C -0.752 175.587 176.300 0.065 0.000 1.508 96 M CA 0.441 55.777 55.300 0.060 0.000 1.551 96 M CB -0.271 32.349 32.600 0.033 0.000 1.384 96 M HN 0.436 nan 8.290 nan 0.000 0.491 97 V N 2.268 122.222 119.914 0.066 0.000 3.232 97 V HA 0.482 4.601 4.120 -0.002 0.000 0.303 97 V C -1.647 174.468 176.094 0.036 0.000 1.311 97 V CA -0.560 61.767 62.300 0.046 0.000 1.061 97 V CB 2.978 34.822 31.823 0.035 0.000 1.085 97 V HN 0.664 nan 8.190 nan 0.000 0.447 98 Q N 2.243 122.062 119.800 0.031 0.000 2.350 98 Q HA 0.608 4.947 4.340 -0.002 0.000 0.255 98 Q C -1.982 174.040 176.000 0.036 0.000 0.951 98 Q CA -0.354 55.468 55.803 0.032 0.000 0.751 98 Q CB 1.679 30.438 28.738 0.035 0.000 1.296 98 Q HN 0.686 nan 8.270 nan 0.000 0.453 99 L N 2.877 124.119 121.223 0.031 0.000 2.352 99 L HA 0.652 4.991 4.340 -0.002 0.000 0.269 99 L C -0.866 176.038 176.870 0.056 0.000 1.034 99 L CA -1.124 53.738 54.840 0.037 0.000 0.806 99 L CB 1.379 43.443 42.059 0.009 0.000 1.244 99 L HN 0.482 nan 8.230 nan 0.000 0.447 100 L N 2.292 123.557 121.223 0.070 0.000 2.441 100 L HA 0.574 4.913 4.340 -0.002 0.000 0.270 100 L C -1.140 175.791 176.870 0.101 0.000 0.973 100 L CA -0.241 54.651 54.840 0.087 0.000 0.842 100 L CB 1.889 43.994 42.059 0.076 0.000 1.239 100 L HN 0.291 nan 8.230 nan 0.000 0.406 101 V N 5.031 125.023 119.914 0.129 0.000 2.407 101 V HA 0.953 5.072 4.120 -0.002 0.000 0.291 101 V C -0.046 176.167 176.094 0.199 0.000 1.018 101 V CA 0.233 62.611 62.300 0.130 0.000 0.842 101 V CB 1.372 33.235 31.823 0.066 0.000 0.996 101 V HN 0.828 nan 8.190 nan 0.000 0.426 102 G N 3.544 112.449 108.800 0.176 0.000 2.533 102 G HA2 0.911 4.870 3.960 -0.002 0.000 0.304 102 G HA3 0.911 4.870 3.960 -0.002 0.000 0.304 102 G C -0.334 174.682 174.900 0.193 0.000 1.263 102 G CA -0.276 44.943 45.100 0.198 0.000 0.964 102 G HN 1.457 nan 8.290 nan 0.000 0.479 103 G N -1.112 107.810 108.800 0.203 0.000 2.320 103 G HA2 0.503 4.461 3.960 -0.002 0.000 0.296 103 G HA3 0.503 4.461 3.960 -0.002 0.000 0.296 103 G C -1.900 173.099 174.900 0.165 0.000 1.306 103 G CA -0.394 44.822 45.100 0.193 0.000 0.836 103 G HN 1.233 nan 8.290 nan 0.000 0.517 104 I N 1.097 121.745 120.570 0.131 0.000 2.512 104 I HA 0.513 4.682 4.170 -0.002 0.000 0.287 104 I C -0.544 175.586 176.117 0.021 0.000 1.069 104 I CA -0.895 60.428 61.300 0.037 0.000 1.056 104 I CB 1.804 39.777 38.000 -0.044 0.000 1.229 104 I HN 0.795 nan 8.210 nan 0.000 0.429 105 D N 3.627 124.071 120.400 0.073 0.000 3.305 105 D HA 0.058 4.696 4.640 -0.002 0.000 0.221 105 D C 1.256 177.562 176.300 0.009 0.000 1.187 105 D CA 0.543 54.581 54.000 0.063 0.000 1.276 105 D CB -0.251 40.637 40.800 0.146 0.000 0.924 105 D HN 0.351 nan 8.370 nan 0.000 0.189 106 T N -1.344 113.248 114.554 0.064 0.000 3.007 106 T HA 0.325 4.674 4.350 -0.002 0.000 0.270 106 T C 0.395 175.087 174.700 -0.012 0.000 1.107 106 T CA 0.961 63.079 62.100 0.030 0.000 1.118 106 T CB -0.553 68.354 68.868 0.066 0.000 0.889 106 T HN 0.596 nan 8.240 nan 0.000 0.506 107 A N 0.257 123.046 122.820 -0.052 0.000 2.581 107 A HA 0.718 5.037 4.320 -0.002 0.000 0.290 107 A C -3.122 174.242 177.584 -0.368 0.000 1.119 107 A CA -1.498 50.427 52.037 -0.185 0.000 0.670 107 A CB 0.689 19.577 19.000 -0.188 0.000 1.280 107 A HN 0.095 nan 8.150 nan 0.000 0.425 108 P HA 0.567 nan 4.420 nan 0.000 0.277 108 P C -1.105 175.862 177.300 -0.555 0.000 1.240 108 P CA 0.235 63.160 63.100 -0.292 0.000 0.798 108 P CB 0.524 32.139 31.700 -0.143 0.000 0.979 109 H N -0.864 118.243 119.070 0.062 0.000 3.046 109 H HA 0.535 5.090 4.556 -0.002 0.000 0.361 109 H C -1.454 173.908 175.328 0.058 0.000 1.235 109 H CA -0.618 55.460 56.048 0.049 0.000 1.146 109 H CB 1.919 31.832 29.762 0.252 0.000 1.859 109 H HN 0.147 nan 8.280 nan 0.000 0.548 110 V N 3.753 123.689 119.914 0.035 0.000 2.610 110 V HA 0.463 4.582 4.120 -0.002 0.000 0.298 110 V C -1.762 174.256 176.094 -0.127 0.000 1.067 110 V CA -0.480 61.851 62.300 0.052 0.000 0.894 110 V CB 0.999 32.828 31.823 0.009 0.000 1.015 110 V HN 0.502 nan 8.190 nan 0.000 0.432 111 F N 3.888 123.860 119.950 0.037 0.000 2.508 111 F HA 0.681 5.207 4.527 -0.002 0.000 0.325 111 F C 0.516 176.322 175.800 0.011 0.000 1.090 111 F CA -0.492 57.516 58.000 0.014 0.000 0.945 111 F CB 2.349 41.348 39.000 -0.003 0.000 1.156 111 F HN 0.446 nan 8.300 nan 0.000 0.463 112 S N 4.099 119.898 115.700 0.165 0.000 2.442 112 S HA 0.741 5.210 4.470 -0.002 0.000 0.297 112 S C -0.946 173.714 174.600 0.100 0.000 1.131 112 S CA -0.589 57.672 58.200 0.102 0.000 1.092 112 S CB 0.010 63.244 63.200 0.057 0.000 0.998 112 S HN 0.396 nan 8.310 nan 0.000 0.478 113 I N 4.554 125.168 120.570 0.073 0.000 2.465 113 I HA 0.418 4.587 4.170 -0.002 0.000 0.291 113 I C -0.385 175.751 176.117 0.031 0.000 1.014 113 I CA -0.928 60.400 61.300 0.046 0.000 1.093 113 I CB 1.563 39.578 38.000 0.026 0.000 1.267 113 I HN 0.683 nan 8.210 nan 0.000 0.431 114 D N 3.810 124.223 120.400 0.022 0.000 2.384 114 D HA 0.516 5.155 4.640 -0.002 0.000 0.250 114 D C 0.888 177.199 176.300 0.018 0.000 1.029 114 D CA -0.730 53.280 54.000 0.017 0.000 0.990 114 D CB 1.271 42.076 40.800 0.009 0.000 1.175 114 D HN 0.499 nan 8.370 nan 0.000 0.532 115 A N 0.026 122.860 122.820 0.022 0.000 2.234 115 A HA 0.151 4.470 4.320 -0.002 0.000 0.216 115 A C 1.706 179.301 177.584 0.018 0.000 1.167 115 A CA 1.406 53.463 52.037 0.034 0.000 0.698 115 A CB -0.988 18.035 19.000 0.038 0.000 0.779 115 A HN 0.671 nan 8.150 nan 0.000 0.475 116 A N -1.968 120.850 122.820 -0.003 0.000 2.423 116 A HA 0.471 4.790 4.320 -0.002 0.000 0.246 116 A C 1.582 179.152 177.584 -0.023 0.000 1.278 116 A CA 0.886 52.906 52.037 -0.028 0.000 0.903 116 A CB -0.766 18.208 19.000 -0.043 0.000 0.997 116 A HN 1.757 nan 8.150 nan 0.000 0.510 117 G N -1.012 107.785 108.800 -0.005 0.000 2.148 117 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.254 117 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.254 117 G C 0.708 175.604 174.900 -0.006 0.000 0.981 117 G CA 0.234 45.330 45.100 -0.006 0.000 0.670 117 G HN 1.471 nan 8.290 nan 0.000 0.528 118 G N -0.104 108.694 108.800 -0.003 0.000 2.361 118 G HA2 0.536 4.495 3.960 -0.002 0.000 0.260 118 G HA3 0.536 4.495 3.960 -0.002 0.000 0.260 118 G C 0.109 175.021 174.900 0.021 0.000 1.261 118 G CA 1.032 46.135 45.100 0.004 0.000 0.897 118 G HN 1.291 nan 8.290 nan 0.000 0.499 119 S N 1.218 116.939 115.700 0.035 0.000 2.532 119 S HA 0.645 5.114 4.470 -0.002 0.000 0.299 119 S C -0.879 173.792 174.600 0.117 0.000 1.105 119 S CA -0.700 57.547 58.200 0.078 0.000 1.018 119 S CB 1.766 64.999 63.200 0.056 0.000 1.021 119 S HN 1.150 nan 8.310 nan 0.000 0.483 120 V N 4.113 124.113 119.914 0.143 0.000 2.888 120 V HA 0.627 4.746 4.120 -0.002 0.000 0.309 120 V C -1.000 175.104 176.094 0.016 0.000 1.114 120 V CA -0.600 61.753 62.300 0.089 0.000 0.940 120 V CB 1.952 33.785 31.823 0.018 0.000 1.021 120 V HN 1.010 nan 8.190 nan 0.000 0.426 121 E N 3.660 123.759 120.200 -0.168 0.000 2.204 121 E HA 0.509 4.858 4.350 -0.002 0.000 0.276 121 E C -1.435 174.990 176.600 -0.292 0.000 0.974 121 E CA -0.444 55.627 56.400 -0.549 0.000 0.815 121 E CB 1.757 30.869 29.700 -0.981 0.000 1.119 121 E HN 0.842 nan 8.360 nan 0.000 0.393 122 D N 1.769 122.008 120.400 -0.268 0.000 2.636 122 D HA 0.181 4.819 4.640 -0.002 0.000 0.275 122 D C 0.831 177.034 176.300 -0.162 0.000 1.130 122 D CA -0.595 53.291 54.000 -0.190 0.000 1.031 122 D CB 1.143 41.822 40.800 -0.203 0.000 1.451 122 D HN 0.398 nan 8.370 nan 0.000 0.505 123 I N -0.843 119.650 120.570 -0.128 0.000 3.419 123 I HA 0.207 4.376 4.170 -0.002 0.000 0.286 123 I C -0.391 175.721 176.117 -0.007 0.000 1.268 123 I CA 0.582 61.871 61.300 -0.019 0.000 1.414 123 I CB -1.055 37.023 38.000 0.130 0.000 1.074 123 I HN 0.407 nan 8.210 nan 0.000 0.457 124 Y N -0.735 119.435 120.300 -0.216 0.000 2.661 124 Y HA 0.759 5.308 4.550 -0.002 0.000 0.339 124 Y C -1.466 174.313 175.900 -0.201 0.000 1.186 124 Y CA -1.155 56.774 58.100 -0.285 0.000 1.137 124 Y CB 0.133 38.270 38.460 -0.537 0.000 1.354 124 Y HN 0.232 nan 8.280 nan 0.000 0.469 125 A N 1.524 124.266 122.820 -0.130 0.000 2.605 125 A HA 0.769 5.088 4.320 -0.002 0.000 0.294 125 A C -1.516 175.984 177.584 -0.139 0.000 1.062 125 A CA -0.124 51.819 52.037 -0.155 0.000 0.682 125 A CB 1.467 20.456 19.000 -0.018 0.000 1.278 125 A HN 1.404 nan 8.150 nan 0.000 0.410 126 S N -0.318 115.275 115.700 -0.177 0.000 2.689 126 S HA 0.936 5.405 4.470 -0.002 0.000 0.306 126 S C -0.424 174.265 174.600 0.148 0.000 1.104 126 S CA 0.003 58.169 58.200 -0.056 0.000 0.973 126 S CB 1.984 65.079 63.200 -0.175 0.000 1.121 126 S HN 1.337 nan 8.310 nan 0.000 0.523 127 T N 0.678 115.291 114.554 0.099 0.000 2.894 127 T HA 0.731 5.080 4.350 -0.002 0.000 0.309 127 T C -0.368 174.377 174.700 0.075 0.000 1.208 127 T CA 0.661 62.819 62.100 0.097 0.000 1.016 127 T CB 1.013 69.925 68.868 0.075 0.000 1.192 127 T HN 1.786 nan 8.240 nan 0.000 0.491 128 G N 1.160 109.997 108.800 0.063 0.000 2.603 128 G HA2 -0.038 3.921 3.960 -0.002 0.000 0.686 128 G HA3 -0.038 3.921 3.960 -0.002 0.000 0.686 128 G C 0.896 175.822 174.900 0.044 0.000 1.286 128 G CA 0.531 45.662 45.100 0.052 0.000 0.871 128 G HN 1.313 nan 8.290 nan 0.000 0.568 129 S N -0.862 114.864 115.700 0.044 0.000 2.389 129 S HA -0.085 4.383 4.470 -0.002 0.000 0.231 129 S C 2.313 176.938 174.600 0.043 0.000 1.052 129 S CA 2.752 60.976 58.200 0.041 0.000 1.053 129 S CB -0.633 62.601 63.200 0.058 0.000 0.886 129 S HN 2.261 nan 8.310 nan 0.000 0.456 130 G N -0.363 108.488 108.800 0.086 0.000 3.314 130 G HA2 0.277 4.236 3.960 -0.002 0.000 0.238 130 G HA3 0.277 4.236 3.960 -0.002 0.000 0.238 130 G C 1.190 176.136 174.900 0.078 0.000 1.184 130 G CA 0.442 45.627 45.100 0.142 0.000 0.806 130 G HN 0.498 nan 8.290 nan 0.000 0.536 131 S N 1.792 117.520 115.700 0.046 0.000 2.368 131 S HA -0.137 4.332 4.470 -0.002 0.000 0.226 131 S C 0.215 174.925 174.600 0.184 0.000 1.044 131 S CA 1.793 60.075 58.200 0.136 0.000 1.062 131 S CB -0.572 62.725 63.200 0.162 0.000 0.931 131 S HN 0.343 nan 8.310 nan 0.000 0.440 132 P HA -0.089 nan 4.420 nan 0.000 0.214 132 P C 1.038 178.339 177.300 0.003 0.000 1.163 132 P CA 1.075 64.111 63.100 -0.106 0.000 0.889 132 P CB -0.159 31.308 31.700 -0.389 0.000 0.790 133 F N -0.335 119.681 119.950 0.110 0.000 2.043 133 F HA -0.187 4.339 4.527 -0.002 0.000 0.297 133 F C 2.500 178.347 175.800 0.079 0.000 1.121 133 F CA 1.266 59.313 58.000 0.079 0.000 1.199 133 F CB -1.946 37.086 39.000 0.053 0.000 0.968 133 F HN -0.190 nan 8.300 nan 0.000 0.478 134 V N -0.551 119.514 119.914 0.252 0.000 2.332 134 V HA -0.339 3.780 4.120 -0.002 0.000 0.248 134 V C 2.177 178.314 176.094 0.072 0.000 1.055 134 V CA 1.833 64.200 62.300 0.112 0.000 1.038 134 V CB -0.892 30.953 31.823 0.036 0.000 0.651 134 V HN 0.361 nan 8.190 nan 0.000 0.450 135 Y N 1.823 122.181 120.300 0.097 0.000 2.298 135 Y HA -0.038 4.511 4.550 -0.001 0.000 0.287 135 Y C 2.486 178.457 175.900 0.117 0.000 1.164 135 Y CA 1.810 59.980 58.100 0.116 0.000 1.229 135 Y CB -0.915 37.576 38.460 0.053 0.000 0.977 135 Y HN 0.405 nan 8.280 nan 0.000 0.538 136 G N -0.614 108.326 108.800 0.234 0.000 2.464 136 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.214 136 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.214 136 G C 1.839 176.816 174.900 0.127 0.000 1.218 136 G CA 1.464 46.671 45.100 0.178 0.000 0.794 136 G HN 0.376 nan 8.290 nan 0.000 0.542 137 V N -0.323 119.652 119.914 0.101 0.000 2.469 137 V HA -0.093 4.026 4.120 -0.002 0.000 0.251 137 V C 2.607 178.714 176.094 0.022 0.000 1.064 137 V CA 1.796 64.128 62.300 0.053 0.000 1.066 137 V CB -0.419 31.426 31.823 0.037 0.000 0.667 137 V HN 0.142 nan 8.190 nan 0.000 0.461 138 L N 0.502 121.726 121.223 0.001 0.000 2.027 138 L HA 0.008 4.347 4.340 -0.002 0.000 0.206 138 L C 2.658 179.516 176.870 -0.020 0.000 1.074 138 L CA 2.309 57.084 54.840 -0.109 0.000 0.745 138 L CB -1.198 40.726 42.059 -0.225 0.000 0.898 138 L HN 0.487 nan 8.230 nan 0.000 0.433 139 E N -1.227 119.054 120.200 0.135 0.000 2.209 139 E HA -0.198 4.151 4.350 -0.002 0.000 0.196 139 E C 2.416 179.084 176.600 0.114 0.000 0.993 139 E CA 1.354 57.874 56.400 0.200 0.000 0.819 139 E CB -0.121 29.713 29.700 0.224 0.000 0.745 139 E HN 0.369 nan 8.360 nan 0.000 0.477 140 S N -1.028 114.716 115.700 0.075 0.000 2.388 140 S HA -0.026 4.443 4.470 -0.002 0.000 0.223 140 S C 1.458 176.069 174.600 0.019 0.000 1.034 140 S CA 0.892 59.120 58.200 0.047 0.000 0.963 140 S CB 0.028 63.254 63.200 0.042 0.000 0.827 140 S HN 0.314 nan 8.310 nan 0.000 0.481 141 Q N -0.803 119.000 119.800 0.006 0.000 2.164 141 Q HA 0.281 4.620 4.340 -0.002 0.000 0.226 141 Q C -0.895 175.081 176.000 -0.040 0.000 0.813 141 Q CA -0.361 55.431 55.803 -0.019 0.000 0.978 141 Q CB 0.716 29.444 28.738 -0.018 0.000 1.149 141 Q HN 0.644 nan 8.270 nan 0.000 0.489 142 Y N 1.203 121.403 120.300 -0.167 0.000 2.377 142 Y HA 0.386 4.935 4.550 -0.002 0.000 0.330 142 Y C -0.561 175.255 175.900 -0.141 0.000 1.108 142 Y CA -0.230 57.733 58.100 -0.228 0.000 1.308 142 Y CB 1.163 39.326 38.460 -0.496 0.000 1.216 142 Y HN -0.181 nan 8.280 nan 0.000 0.518 143 S N 4.265 119.327 115.700 -1.063 0.000 2.677 143 S HA 0.274 4.742 4.470 -0.002 0.000 0.283 143 S C 0.108 174.153 174.600 -0.926 0.000 1.159 143 S CA -0.776 56.926 58.200 -0.830 0.000 1.001 143 S CB 0.681 63.659 63.200 -0.369 0.000 1.032 143 S HN 0.762 nan 8.310 nan 0.000 0.487 144 E N 3.763 123.528 120.200 -0.726 0.000 2.331 144 E HA -0.092 4.256 4.350 -0.002 0.000 0.199 144 E C 0.682 177.189 176.600 -0.156 0.000 1.008 144 E CA 1.135 57.362 56.400 -0.287 0.000 0.843 144 E CB -0.238 29.425 29.700 -0.062 0.000 0.761 144 E HN 0.621 nan 8.360 nan 0.000 0.507 145 K N 0.136 120.429 120.400 -0.178 0.000 2.504 145 K HA 0.210 4.529 4.320 -0.002 0.000 0.199 145 K C 0.136 176.677 176.600 -0.098 0.000 1.028 145 K CA -0.141 56.082 56.287 -0.106 0.000 1.164 145 K CB -0.060 32.385 32.500 -0.092 0.000 0.877 145 K HN 0.203 nan 8.250 nan 0.000 0.508 146 M N 0.935 120.466 119.600 -0.116 0.000 2.202 146 M HA 0.036 4.515 4.480 -0.002 0.000 0.316 146 M C 0.827 177.103 176.300 -0.040 0.000 1.138 146 M CA -0.017 55.235 55.300 -0.079 0.000 1.151 146 M CB 0.874 33.426 32.600 -0.080 0.000 1.422 146 M HN 0.051 nan 8.290 nan 0.000 0.471 147 T N -1.882 112.653 114.554 -0.031 0.000 2.934 147 T HA 0.248 4.597 4.350 -0.002 0.000 0.283 147 T C 0.768 175.460 174.700 -0.013 0.000 1.005 147 T CA -1.034 61.053 62.100 -0.021 0.000 1.041 147 T CB 1.349 70.203 68.868 -0.022 0.000 1.042 147 T HN 0.519 nan 8.240 nan 0.000 0.505 148 V N 0.806 120.713 119.914 -0.012 0.000 2.568 148 V HA -0.150 3.968 4.120 -0.002 0.000 0.253 148 V C 2.055 178.140 176.094 -0.015 0.000 1.072 148 V CA 2.388 64.682 62.300 -0.011 0.000 1.084 148 V CB -0.826 30.989 31.823 -0.014 0.000 0.676 148 V HN 1.033 nan 8.190 nan 0.000 0.469 149 D N -0.743 119.647 120.400 -0.017 0.000 2.137 149 D HA -0.131 4.508 4.640 -0.002 0.000 0.202 149 D C 2.069 178.358 176.300 -0.018 0.000 0.970 149 D CA 1.322 55.310 54.000 -0.018 0.000 0.837 149 D CB 0.154 40.943 40.800 -0.018 0.000 0.981 149 D HN 0.659 nan 8.370 nan 0.000 0.475 150 E N 0.150 120.338 120.200 -0.019 0.000 2.110 150 E HA -0.123 4.226 4.350 -0.002 0.000 0.193 150 E C 2.075 178.667 176.600 -0.014 0.000 0.988 150 E CA 0.860 57.248 56.400 -0.020 0.000 0.804 150 E CB -0.174 29.509 29.700 -0.028 0.000 0.745 150 E HN 0.246 nan 8.360 nan 0.000 0.458 151 G N 1.221 110.017 108.800 -0.006 0.000 2.480 151 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.216 151 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.216 151 G C 1.711 176.603 174.900 -0.013 0.000 1.200 151 G CA 0.834 45.937 45.100 0.004 0.000 0.782 151 G HN 0.265 nan 8.290 nan 0.000 0.554 152 V N 0.929 120.832 119.914 -0.019 0.000 2.546 152 V HA -0.195 3.924 4.120 -0.002 0.000 0.254 152 V C 2.319 178.398 176.094 -0.025 0.000 1.076 152 V CA 2.978 65.262 62.300 -0.027 0.000 1.087 152 V CB -0.477 31.327 31.823 -0.031 0.000 0.674 152 V HN 0.422 nan 8.190 nan 0.000 0.470 153 D N -0.613 119.774 120.400 -0.021 0.000 2.110 153 D HA -0.102 4.537 4.640 -0.002 0.000 0.202 153 D C 1.880 178.168 176.300 -0.021 0.000 0.975 153 D CA 1.361 55.348 54.000 -0.021 0.000 0.839 153 D CB -0.319 40.469 40.800 -0.019 0.000 0.996 153 D HN 0.395 nan 8.370 nan 0.000 0.464 154 L N 0.848 122.059 121.223 -0.020 0.000 2.010 154 L HA -0.232 4.107 4.340 -0.002 0.000 0.219 154 L C 2.043 178.895 176.870 -0.029 0.000 1.077 154 L CA 1.690 56.517 54.840 -0.022 0.000 0.773 154 L CB -0.747 41.303 42.059 -0.014 0.000 0.892 154 L HN -0.005 nan 8.230 nan 0.000 0.436 155 V N 0.020 119.914 119.914 -0.034 0.000 2.252 155 V HA -0.360 3.759 4.120 -0.002 0.000 0.249 155 V C 2.577 178.654 176.094 -0.028 0.000 1.056 155 V CA 2.385 64.661 62.300 -0.039 0.000 1.022 155 V CB -0.612 31.187 31.823 -0.041 0.000 0.641 155 V HN 0.510 nan 8.190 nan 0.000 0.445 156 I N -0.513 120.042 120.570 -0.025 0.000 2.208 156 I HA -0.300 3.869 4.170 -0.002 0.000 0.245 156 I C 2.789 178.897 176.117 -0.016 0.000 1.097 156 I CA 1.763 63.051 61.300 -0.020 0.000 1.363 156 I CB -0.459 37.528 38.000 -0.020 0.000 1.051 156 I HN 0.296 nan 8.210 nan 0.000 0.413 157 R N 0.830 121.320 120.500 -0.016 0.000 2.070 157 R HA -0.150 4.189 4.340 -0.002 0.000 0.232 157 R C 2.521 178.817 176.300 -0.007 0.000 1.138 157 R CA 1.563 57.656 56.100 -0.013 0.000 0.936 157 R CB -0.723 29.570 30.300 -0.013 0.000 0.839 157 R HN 0.351 nan 8.270 nan 0.000 0.429 158 A N 1.781 124.597 122.820 -0.008 0.000 1.870 158 A HA -0.238 4.081 4.320 -0.002 0.000 0.219 158 A C 2.250 179.846 177.584 0.019 0.000 1.224 158 A CA 1.906 53.945 52.037 0.004 0.000 0.650 158 A CB -0.906 18.082 19.000 -0.019 0.000 0.836 158 A HN 0.267 nan 8.150 nan 0.000 0.454 159 I N -0.232 120.343 120.570 0.009 0.000 2.335 159 I HA -0.242 3.927 4.170 -0.002 0.000 0.251 159 I C 2.634 178.761 176.117 0.016 0.000 1.129 159 I CA 1.484 62.796 61.300 0.020 0.000 1.402 159 I CB -0.399 37.606 38.000 0.008 0.000 1.069 159 I HN 0.274 nan 8.210 nan 0.000 0.424 160 S N 0.755 116.456 115.700 0.002 0.000 2.368 160 S HA -0.160 4.309 4.470 -0.002 0.000 0.225 160 S C 2.280 176.869 174.600 -0.017 0.000 1.030 160 S CA 1.335 59.530 58.200 -0.008 0.000 0.999 160 S CB -0.293 62.899 63.200 -0.013 0.000 0.844 160 S HN 0.561 nan 8.310 nan 0.000 0.459 161 A N 1.770 124.583 122.820 -0.011 0.000 1.858 161 A HA 0.063 4.382 4.320 -0.002 0.000 0.216 161 A C 2.394 179.938 177.584 -0.067 0.000 1.190 161 A CA 1.797 53.813 52.037 -0.034 0.000 0.617 161 A CB -1.274 17.727 19.000 0.002 0.000 0.827 161 A HN 0.528 nan 8.150 nan 0.000 0.443 162 A N -0.260 122.581 122.820 0.035 0.000 1.978 162 A HA -0.201 4.118 4.320 -0.002 0.000 0.220 162 A C 2.052 179.651 177.584 0.026 0.000 1.170 162 A CA 1.946 54.057 52.037 0.124 0.000 0.636 162 A CB -0.474 18.663 19.000 0.227 0.000 0.810 162 A HN 0.592 nan 8.150 nan 0.000 0.448 163 K N -0.758 119.643 120.400 0.001 0.000 2.209 163 K HA -0.120 4.199 4.320 -0.002 0.000 0.204 163 K C 2.188 178.755 176.600 -0.054 0.000 1.048 163 K CA 1.202 57.484 56.287 -0.009 0.000 0.940 163 K CB -0.072 32.424 32.500 -0.006 0.000 0.729 163 K HN 0.445 nan 8.250 nan 0.000 0.451 164 Q N 0.232 119.967 119.800 -0.108 0.000 2.083 164 Q HA -0.057 4.281 4.340 -0.002 0.000 0.198 164 Q C 1.566 177.443 176.000 -0.205 0.000 0.969 164 Q CA 1.287 57.008 55.803 -0.137 0.000 0.838 164 Q CB 0.146 28.800 28.738 -0.141 0.000 0.900 164 Q HN 0.051 nan 8.270 nan 0.000 0.436 165 R N 0.663 120.923 120.500 -0.401 0.000 2.362 165 R HA 0.091 4.430 4.340 -0.002 0.000 0.227 165 R C -0.637 175.528 176.300 -0.226 0.000 0.905 165 R CA 0.113 55.883 56.100 -0.550 0.000 1.067 165 R CB 0.331 29.835 30.300 -1.327 0.000 1.078 165 R HN 0.053 nan 8.270 nan 0.000 0.516 166 D N -1.087 119.298 120.400 -0.024 0.000 2.476 166 D HA 0.054 4.693 4.640 -0.002 0.000 0.251 166 D C 0.562 176.915 176.300 0.089 0.000 1.291 166 D CA -0.238 53.862 54.000 0.167 0.000 0.939 166 D CB 1.258 42.268 40.800 0.349 0.000 1.221 166 D HN -0.043 nan 8.370 nan 0.000 0.567 167 S N 2.463 118.207 115.700 0.073 0.000 2.469 167 S HA -0.132 4.337 4.470 -0.002 0.000 0.238 167 S C 1.909 176.543 174.600 0.057 0.000 0.998 167 S CA 0.764 58.995 58.200 0.052 0.000 0.957 167 S CB -0.153 63.076 63.200 0.049 0.000 0.764 167 S HN 0.455 nan 8.310 nan 0.000 0.514 168 A N 0.971 123.833 122.820 0.070 0.000 2.066 168 A HA 0.300 4.619 4.320 -0.002 0.000 0.218 168 A C 1.323 178.940 177.584 0.056 0.000 1.157 168 A CA 0.528 52.601 52.037 0.061 0.000 0.670 168 A CB -0.323 18.716 19.000 0.065 0.000 0.804 168 A HN 0.500 nan 8.150 nan 0.000 0.453 169 S N -1.521 114.217 115.700 0.064 0.000 2.651 169 S HA 0.713 5.182 4.470 -0.002 0.000 0.291 169 S C 0.177 174.800 174.600 0.038 0.000 1.141 169 S CA -0.028 58.205 58.200 0.054 0.000 1.027 169 S CB 1.692 64.935 63.200 0.071 0.000 1.043 169 S HN 1.070 nan 8.310 nan 0.000 0.530 170 G N -0.663 108.155 108.800 0.029 0.000 2.320 170 G HA2 0.595 4.554 3.960 -0.002 0.000 0.296 170 G HA3 0.595 4.554 3.960 -0.002 0.000 0.296 170 G C -0.329 174.580 174.900 0.016 0.000 1.306 170 G CA 0.324 45.436 45.100 0.020 0.000 0.836 170 G HN 1.476 nan 8.290 nan 0.000 0.517 171 G N -1.236 107.572 108.800 0.012 0.000 2.828 171 G HA2 0.298 4.257 3.960 -0.002 0.000 0.463 171 G HA3 0.298 4.257 3.960 -0.002 0.000 0.463 171 G C 0.228 175.130 174.900 0.002 0.000 1.394 171 G CA 0.545 45.651 45.100 0.009 0.000 0.862 171 G HN 2.269 nan 8.290 nan 0.000 0.540 172 M N 1.088 120.687 119.600 -0.002 0.000 2.303 172 M HA 0.401 4.880 4.480 -0.002 0.000 0.350 172 M C 0.690 176.983 176.300 -0.013 0.000 1.518 172 M CA -0.628 54.668 55.300 -0.008 0.000 1.070 172 M CB 0.150 32.744 32.600 -0.009 0.000 1.910 172 M HN 0.965 nan 8.290 nan 0.000 0.458 173 I N 6.000 126.562 120.570 -0.013 0.000 2.474 173 I HA 0.346 4.515 4.170 -0.002 0.000 0.287 173 I C -1.183 174.919 176.117 -0.025 0.000 1.048 173 I CA -0.067 61.222 61.300 -0.017 0.000 1.383 173 I CB 0.505 38.497 38.000 -0.014 0.000 1.412 173 I HN 0.933 nan 8.210 nan 0.000 0.531 174 D N 6.592 126.972 120.400 -0.033 0.000 2.879 174 D HA 0.478 5.117 4.640 -0.002 0.000 0.236 174 D C -0.932 175.339 176.300 -0.048 0.000 1.171 174 D CA -0.581 53.394 54.000 -0.041 0.000 0.868 174 D CB 2.148 42.920 40.800 -0.045 0.000 1.598 174 D HN 0.354 nan 8.370 nan 0.000 0.497 175 V N 0.172 120.053 119.914 -0.055 0.000 2.919 175 V HA 0.952 5.071 4.120 -0.002 0.000 0.316 175 V C -1.309 174.721 176.094 -0.106 0.000 1.077 175 V CA -0.575 61.685 62.300 -0.067 0.000 0.977 175 V CB 1.464 33.252 31.823 -0.058 0.000 1.039 175 V HN 1.151 nan 8.190 nan 0.000 0.441 176 A N 4.080 126.814 122.820 -0.144 0.000 2.427 176 A HA 0.773 5.091 4.320 -0.002 0.000 0.298 176 A C -1.137 176.298 177.584 -0.249 0.000 1.036 176 A CA -0.175 51.690 52.037 -0.287 0.000 0.701 176 A CB 1.713 20.431 19.000 -0.470 0.000 1.250 176 A HN 1.874 nan 8.150 nan 0.000 0.412 177 V N 4.606 124.375 119.914 -0.242 0.000 2.513 177 V HA 0.809 4.928 4.120 -0.002 0.000 0.299 177 V C -0.650 175.355 176.094 -0.149 0.000 1.035 177 V CA -0.722 61.492 62.300 -0.144 0.000 0.889 177 V CB 1.324 33.094 31.823 -0.088 0.000 0.988 177 V HN 1.038 nan 8.190 nan 0.000 0.440 178 I N 5.878 126.412 120.570 -0.059 0.000 2.418 178 I HA 0.731 4.900 4.170 -0.002 0.000 0.287 178 I C -0.720 175.425 176.117 0.046 0.000 1.008 178 I CA 0.116 61.434 61.300 0.029 0.000 1.104 178 I CB 1.823 39.912 38.000 0.148 0.000 1.264 178 I HN 0.788 nan 8.210 nan 0.000 0.438 179 T N 4.502 119.091 114.554 0.059 0.000 2.906 179 T HA 0.388 4.737 4.350 -0.002 0.000 0.295 179 T C 0.661 175.374 174.700 0.022 0.000 1.075 179 T CA -0.566 61.547 62.100 0.022 0.000 1.005 179 T CB 2.052 70.926 68.868 0.010 0.000 1.136 179 T HN 0.792 nan 8.240 nan 0.000 0.498 180 R N 1.740 122.193 120.500 -0.078 0.000 2.115 180 R HA 0.084 4.423 4.340 -0.002 0.000 0.230 180 R C 2.026 178.311 176.300 -0.025 0.000 1.111 180 R CA 1.856 57.840 56.100 -0.193 0.000 0.976 180 R CB -0.398 29.768 30.300 -0.224 0.000 0.870 180 R HN 0.577 nan 8.270 nan 0.000 0.445 181 K N 0.406 120.813 120.400 0.013 0.000 1.984 181 K HA -0.083 4.236 4.320 -0.002 0.000 0.209 181 K C 0.946 177.599 176.600 0.089 0.000 1.046 181 K CA 2.271 58.585 56.287 0.044 0.000 0.934 181 K CB -0.100 32.414 32.500 0.022 0.000 0.717 181 K HN 0.196 nan 8.250 nan 0.000 0.438 182 D N -0.762 119.694 120.400 0.093 0.000 2.392 182 D HA 0.157 4.795 4.640 -0.002 0.000 0.206 182 D C 0.873 177.265 176.300 0.154 0.000 1.046 182 D CA 0.862 54.922 54.000 0.099 0.000 0.865 182 D CB 0.667 41.500 40.800 0.056 0.000 0.969 182 D HN 0.430 nan 8.370 nan 0.000 0.509 183 G N 1.248 110.199 108.800 0.251 0.000 2.568 183 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.222 183 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.222 183 G C -0.718 174.338 174.900 0.260 0.000 1.321 183 G CA -0.488 44.829 45.100 0.362 0.000 0.893 183 G HN 0.255 nan 8.290 nan 0.000 0.569 184 Y N 0.555 120.922 120.300 0.112 0.000 2.480 184 Y HA 0.494 5.043 4.550 -0.002 0.000 0.341 184 Y C 0.567 176.492 175.900 0.042 0.000 1.031 184 Y CA 0.230 58.374 58.100 0.073 0.000 1.295 184 Y CB 0.799 39.291 38.460 0.053 0.000 1.162 184 Y HN 1.080 nan 8.280 nan 0.000 0.523 185 V N 7.834 127.617 119.914 -0.217 0.000 2.483 185 V HA 0.373 4.492 4.120 -0.002 0.000 0.297 185 V C -1.111 174.796 176.094 -0.313 0.000 1.027 185 V CA -0.612 61.591 62.300 -0.162 0.000 0.855 185 V CB 1.658 33.443 31.823 -0.063 0.000 0.995 185 V HN 0.840 nan 8.190 nan 0.000 0.424 186 Q N 4.762 124.440 119.800 -0.203 0.000 2.303 186 Q HA 0.478 4.816 4.340 -0.002 0.000 0.257 186 Q C -0.962 174.984 176.000 -0.089 0.000 0.941 186 Q CA -0.835 54.865 55.803 -0.171 0.000 0.931 186 Q CB 1.458 30.163 28.738 -0.055 0.000 1.215 186 Q HN 0.781 nan 8.270 nan 0.000 0.437 187 L N 6.456 127.624 121.223 -0.091 0.000 2.485 187 L HA 0.172 4.511 4.340 -0.002 0.000 0.275 187 L C -2.044 174.802 176.870 -0.040 0.000 1.207 187 L CA -0.973 53.832 54.840 -0.058 0.000 0.855 187 L CB -0.114 41.911 42.059 -0.057 0.000 1.114 187 L HN 0.608 nan 8.230 nan 0.000 0.485 188 P HA 0.064 nan 4.420 nan 0.000 0.271 188 P C 0.842 178.131 177.300 -0.019 0.000 1.220 188 P CA -0.143 62.946 63.100 -0.019 0.000 0.768 188 P CB 0.709 32.401 31.700 -0.014 0.000 0.848 189 T N 2.449 116.993 114.554 -0.017 0.000 2.620 189 T HA -0.290 4.059 4.350 -0.002 0.000 0.267 189 T C 1.267 175.958 174.700 -0.014 0.000 1.044 189 T CA 2.621 64.712 62.100 -0.016 0.000 1.161 189 T CB -0.959 67.901 68.868 -0.012 0.000 0.862 189 T HN 0.651 nan 8.240 nan 0.000 0.438 190 D N 0.137 120.530 120.400 -0.011 0.000 2.092 190 D HA -0.212 4.427 4.640 -0.002 0.000 0.193 190 D C 2.294 178.586 176.300 -0.012 0.000 0.994 190 D CA 1.676 55.670 54.000 -0.010 0.000 0.828 190 D CB -0.887 39.909 40.800 -0.008 0.000 0.963 190 D HN 0.584 nan 8.370 nan 0.000 0.450 191 Q N -0.029 119.763 119.800 -0.014 0.000 2.112 191 Q HA -0.193 4.146 4.340 -0.002 0.000 0.206 191 Q C 2.258 178.248 176.000 -0.018 0.000 0.987 191 Q CA 1.492 57.286 55.803 -0.016 0.000 0.858 191 Q CB -0.152 28.576 28.738 -0.018 0.000 0.905 191 Q HN 0.504 nan 8.270 nan 0.000 0.420 192 I N 0.875 121.433 120.570 -0.020 0.000 2.133 192 I HA -0.298 3.870 4.170 -0.002 0.000 0.238 192 I C 2.443 178.549 176.117 -0.017 0.000 1.074 192 I CA 1.734 63.022 61.300 -0.021 0.000 1.342 192 I CB -0.503 37.483 38.000 -0.024 0.000 1.053 192 I HN 0.385 nan 8.210 nan 0.000 0.404 193 E N 0.399 120.590 120.200 -0.015 0.000 2.209 193 E HA -0.255 4.094 4.350 -0.002 0.000 0.196 193 E C 2.080 178.673 176.600 -0.012 0.000 0.993 193 E CA 1.598 57.991 56.400 -0.012 0.000 0.819 193 E CB -0.341 29.353 29.700 -0.010 0.000 0.745 193 E HN 0.372 nan 8.360 nan 0.000 0.477 194 S N 0.840 116.533 115.700 -0.012 0.000 2.345 194 S HA -0.131 4.338 4.470 -0.002 0.000 0.220 194 S C 2.118 176.710 174.600 -0.012 0.000 1.031 194 S CA 1.053 59.246 58.200 -0.011 0.000 0.996 194 S CB -0.181 63.012 63.200 -0.011 0.000 0.882 194 S HN 0.291 nan 8.310 nan 0.000 0.445 195 R N 0.203 120.695 120.500 -0.014 0.000 2.105 195 R HA -0.034 4.305 4.340 -0.002 0.000 0.239 195 R C 2.278 178.570 176.300 -0.014 0.000 1.135 195 R CA 1.676 57.767 56.100 -0.015 0.000 0.967 195 R CB -0.568 29.721 30.300 -0.017 0.000 0.861 195 R HN 0.501 nan 8.270 nan 0.000 0.442 196 I N 0.228 120.790 120.570 -0.014 0.000 2.099 196 I HA -0.368 3.801 4.170 -0.002 0.000 0.239 196 I C 2.828 178.938 176.117 -0.012 0.000 1.066 196 I CA 1.468 62.760 61.300 -0.013 0.000 1.324 196 I CB -0.395 37.598 38.000 -0.012 0.000 1.037 196 I HN 0.198 nan 8.210 nan 0.000 0.401 197 R N 1.738 122.232 120.500 -0.011 0.000 2.096 197 R HA -0.277 4.062 4.340 -0.002 0.000 0.240 197 R C 2.386 178.680 176.300 -0.010 0.000 1.139 197 R CA 2.346 58.440 56.100 -0.010 0.000 0.952 197 R CB -0.378 29.917 30.300 -0.009 0.000 0.854 197 R HN 0.317 nan 8.270 nan 0.000 0.436 198 K N 0.667 121.060 120.400 -0.011 0.000 2.103 198 K HA -0.141 4.178 4.320 -0.002 0.000 0.207 198 K C 1.932 178.525 176.600 -0.011 0.000 1.048 198 K CA 1.557 57.838 56.287 -0.011 0.000 0.930 198 K CB -0.160 32.333 32.500 -0.011 0.000 0.716 198 K HN 0.329 nan 8.250 nan 0.000 0.444 199 L N 0.165 121.380 121.223 -0.012 0.000 2.552 199 L HA 0.080 4.418 4.340 -0.002 0.000 0.227 199 L C 1.147 178.009 176.870 -0.012 0.000 1.146 199 L CA 0.628 55.461 54.840 -0.013 0.000 0.858 199 L CB -0.110 41.940 42.059 -0.014 0.000 0.969 199 L HN 0.651 nan 8.230 nan 0.000 0.451 200 G N -0.255 108.539 108.800 -0.012 0.000 2.143 200 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.248 200 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.248 200 G C 0.017 174.910 174.900 -0.012 0.000 0.991 200 G CA -0.111 44.983 45.100 -0.011 0.000 0.689 200 G HN 0.096 nan 8.290 nan 0.000 0.522 201 L N -0.399 120.816 121.223 -0.013 0.000 2.642 201 L HA 0.861 5.200 4.340 -0.002 0.000 0.229 201 L C 0.972 177.834 176.870 -0.013 0.000 1.179 201 L CA -0.894 53.938 54.840 -0.014 0.000 0.834 201 L CB 0.776 42.826 42.059 -0.014 0.000 1.515 201 L HN 0.332 nan 8.230 nan 0.000 0.512 202 I N -0.192 120.369 120.570 -0.014 0.000 2.894 202 I HA 0.528 4.696 4.170 -0.002 0.000 0.302 202 I C -1.209 174.902 176.117 -0.011 0.000 1.188 202 I CA -0.740 60.552 61.300 -0.013 0.000 1.014 202 I CB 1.693 39.685 38.000 -0.014 0.000 1.242 202 I HN 0.531 nan 8.210 nan 0.000 0.430 203 L N 0.000 121.218 121.223 -0.009 0.000 2.949 203 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 203 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 203 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502