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_K 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 -0.577 174.145 174.700 0.038 0.000 1.064 2 T CA 0.300 62.434 62.100 0.057 0.000 1.008 2 T CB 1.674 70.590 68.868 0.079 0.000 1.078 2 T HN 1.254 nan 8.240 nan 0.000 0.459 3 T N 0.492 115.067 114.554 0.036 0.000 2.883 3 T HA 0.826 5.174 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 1.647 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 0.224 120.136 119.914 -0.004 0.000 2.924 4 V HA 0.830 4.948 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 33.478 31.823 -0.061 0.000 1.055 4 V HN 1.550 nan 8.190 nan 0.000 0.429 5 G N 5.365 114.156 108.800 -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 -1.499 173.388 174.900 -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 0.783 121.332 120.570 -0.035 0.000 2.686 6 I HA 0.569 4.738 4.170 -0.002 0.000 0.295 6 I C -0.711 175.381 176.117 -0.042 0.000 1.114 6 I CA -0.526 60.726 61.300 -0.080 0.000 1.038 6 I CB 2.506 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 7.513 122.042 114.554 -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 1.141 70.016 68.868 0.012 0.000 0.973 7 T HN 0.448 nan 8.240 nan 0.000 0.465 8 L N 1.482 122.752 121.223 0.078 0.000 2.591 8 L HA 0.714 5.052 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 1.039 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 2.698 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 0.242 120.629 120.400 -0.022 0.000 2.788 10 D HA 0.537 5.175 4.640 -0.002 0.000 0.289 10 D C -0.908 175.373 176.300 -0.032 0.000 1.340 10 D CA 0.723 54.703 54.000 -0.034 0.000 0.831 10 D CB 0.556 41.336 40.800 -0.033 0.000 1.103 10 D HN 0.503 nan 8.370 nan 0.000 0.476 11 A N -0.560 122.246 122.820 -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 20.834 19.000 -0.011 0.000 1.283 11 A HN 0.033 nan 8.150 nan 0.000 0.430 12 V N 0.831 120.747 119.914 0.003 0.000 2.686 12 V HA 0.766 4.885 4.120 -0.002 0.000 0.306 12 V C -1.528 174.568 176.094 0.004 0.000 1.065 12 V CA -0.537 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 6.800 127.367 120.570 -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 -0.624 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 4.284 123.871 119.600 -0.023 0.000 2.378 14 M HA 0.765 5.244 4.480 -0.002 0.000 0.289 14 M C -1.104 175.183 176.300 -0.022 0.000 1.136 14 M CA -0.399 54.898 55.300 -0.004 0.000 0.917 14 M CB 2.618 35.243 32.600 0.042 0.000 1.669 14 M HN 0.726 nan 8.290 nan 0.000 0.461 15 A N 1.284 124.093 122.820 -0.018 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 -1.624 112.915 114.554 -0.024 0.000 2.802 16 T HA 0.651 5.000 4.350 -0.002 0.000 0.311 16 T C -0.411 174.278 174.700 -0.019 0.000 1.405 16 T CA -0.305 61.785 62.100 -0.016 0.000 1.016 16 T CB 1.359 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 1.396 121.592 120.200 -0.006 0.000 3.837 17 E HA 0.622 4.970 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 0.911 nan 8.360 nan 0.000 0.728 18 R N -0.809 119.688 120.500 -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 1.634 122.146 120.500 0.020 0.000 2.254 19 R HA 0.392 4.731 4.340 -0.002 0.000 0.318 19 R C -0.579 175.740 176.300 0.032 0.000 1.031 19 R CA -0.436 55.681 56.100 0.028 0.000 0.905 19 R CB 1.823 32.139 30.300 0.026 0.000 1.050 19 R HN 0.151 nan 8.270 nan 0.000 0.456 20 V N 2.679 122.618 119.914 0.043 0.000 2.384 20 V HA 0.552 4.671 4.120 -0.002 0.000 0.287 20 V C -0.940 175.154 176.094 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 0.913 nan 8.190 nan 0.000 0.436 21 T N 6.251 120.794 114.554 -0.019 0.000 2.916 21 T HA 0.560 4.909 4.350 -0.002 0.000 0.292 21 T C -0.628 174.031 174.700 -0.069 0.000 1.055 21 T CA -0.723 61.337 62.100 -0.067 0.000 1.009 21 T CB 1.691 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 4.178 123.707 119.600 -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 55.337 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 0.687 120.909 120.200 0.035 0.000 3.125 23 E HA -0.322 4.027 4.350 -0.002 0.000 0.382 23 E C 0.099 176.739 176.600 0.068 0.000 1.439 23 E CA 1.986 58.419 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 1.091 119.851 118.700 0.099 0.000 2.273 24 N HA -0.014 4.725 4.740 -0.002 0.000 0.192 24 N C 0.359 175.972 175.510 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 0.200 nan 8.380 nan 0.000 0.490 25 F N 4.176 124.125 119.950 -0.003 0.000 2.541 25 F HA 0.296 4.821 4.527 -0.003 0.000 0.347 25 F C 0.409 176.195 175.800 -0.023 0.000 1.242 25 F CA -2.179 55.812 58.000 -0.015 0.000 1.123 25 F CB -0.232 38.757 39.000 -0.019 0.000 1.354 25 F HN -0.102 nan 8.300 nan 0.000 0.621 26 I N 8.606 129.311 120.570 0.225 0.000 2.471 26 I HA -0.067 4.101 4.170 -0.002 0.000 0.294 26 I C 0.751 176.776 176.117 -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 -0.565 0.000 2.501 27 M HA 0.078 4.557 4.480 -0.002 0.000 0.261 27 M C -0.463 175.418 176.300 -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 -1.264 0.000 1.359 27 M HN 0.494 nan 8.290 nan 0.000 0.471 28 H N 0.609 119.605 119.070 -0.123 0.000 2.744 28 H HA 0.288 4.842 4.556 -0.002 0.000 0.339 28 H C -0.316 174.994 175.328 -0.030 0.000 1.004 28 H CA -0.367 55.647 56.048 -0.057 0.000 1.257 28 H CB 1.419 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 1.536 121.993 120.400 0.095 0.000 2.314 29 K HA 0.052 4.370 4.320 -0.002 0.000 0.198 29 K C -0.129 176.499 176.600 0.047 0.000 1.045 29 K CA 0.606 56.926 56.287 0.056 0.000 0.988 29 K CB 0.368 32.893 32.500 0.043 0.000 0.783 29 K HN 0.386 nan 8.250 nan 0.000 0.484 30 N N 0.898 119.630 118.700 0.054 0.000 2.790 30 N HA 0.165 4.903 4.740 -0.002 0.000 0.256 30 N C -0.714 174.799 175.510 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 0.482 109.284 108.800 0.002 0.000 2.535 31 G HA2 0.381 4.339 3.960 -0.002 0.000 0.303 31 G HA3 0.381 4.339 3.960 -0.002 0.000 0.303 31 G C -0.740 174.133 174.900 -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 -0.431 119.933 120.400 -0.059 0.000 2.376 32 K HA 0.428 4.746 4.320 -0.002 0.000 0.257 32 K C -0.249 176.182 176.600 -0.281 0.000 0.939 32 K CA -0.609 55.562 56.287 -0.194 0.000 0.809 32 K CB 1.206 33.567 32.500 -0.232 0.000 1.121 32 K HN 0.395 nan 8.250 nan 0.000 0.425 33 K N 3.040 123.232 120.400 -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 0.657 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 0.841 121.702 121.223 -0.603 0.000 2.362 34 L HA 0.576 4.915 4.340 -0.002 0.000 0.275 34 L C -1.644 174.863 176.870 -0.605 0.000 0.998 34 L CA -0.673 53.963 54.840 -0.340 0.000 0.820 34 L CB 0.806 42.785 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 0.060 0.000 2.569 35 F HA 0.456 4.981 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 40.831 39.000 -0.041 0.000 1.211 35 F HN 0.490 nan 8.300 nan 0.000 0.446 36 Q N 3.005 122.702 119.800 -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 0.053 55.423 55.803 -0.722 0.000 0.902 36 Q CB 1.178 29.243 28.738 -1.122 0.000 1.203 36 Q HN 0.968 nan 8.270 nan 0.000 0.415 37 I N 1.892 122.328 120.570 -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 -0.119 0.000 1.322 37 I CA 0.204 61.430 61.300 -0.123 0.000 1.149 37 I CB 0.816 38.773 38.000 -0.072 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 0.937 177.160 176.300 -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 0.066 nan 8.370 nan 0.000 0.438 39 T N -0.021 114.431 114.554 -0.170 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 1.602 63.525 62.100 -0.295 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 -0.929 57.221 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 -1.565 113.097 114.554 0.180 0.000 2.885 41 T HA 0.769 5.117 4.350 -0.002 0.000 0.322 41 T C -0.533 174.202 174.700 0.058 0.000 1.387 41 T CA -0.206 61.980 62.100 0.143 0.000 1.041 41 T CB 1.434 70.358 68.868 0.094 0.000 1.287 41 T HN 0.304 nan 8.240 nan 0.000 0.491 42 G N 1.784 110.667 108.800 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 0.906 120.597 119.600 0.151 0.000 2.470 43 M HA 0.535 5.014 4.480 -0.002 0.000 0.285 43 M C -0.952 175.464 176.300 0.194 0.000 1.213 43 M CA -0.645 54.739 55.300 0.141 0.000 0.901 43 M CB 2.566 35.220 32.600 0.090 0.000 1.718 43 M HN 0.755 nan 8.290 nan 0.000 0.469 44 T N 1.909 116.552 114.554 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 2.758 123.441 120.570 0.189 0.000 2.440 45 I HA 0.654 4.823 4.170 -0.002 0.000 0.294 45 I C 0.088 176.266 176.117 0.101 0.000 0.995 45 I CA -0.415 60.976 61.300 0.152 0.000 1.306 45 I CB 1.322 39.472 38.000 0.250 0.000 1.407 45 I HN 1.045 nan 8.210 nan 0.000 0.501 46 A N 4.489 127.350 122.820 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 0.031 108.856 108.800 0.041 0.000 2.247 47 G HA2 0.491 4.449 3.960 -0.002 0.000 0.229 47 G HA3 0.491 4.449 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 4.843 4.340 -0.002 0.000 0.274 48 L C 2.035 178.920 176.870 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 3.950 123.877 119.914 0.021 0.000 2.231 49 V HA -0.205 3.914 4.120 -0.002 0.000 0.250 49 V C 2.164 178.256 176.094 -0.003 0.000 1.058 49 V CA 1.997 64.305 62.300 0.014 0.000 1.022 49 V CB -2.285 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 1.478 46.572 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 2.846 179.115 176.300 -0.053 0.000 0.992 51 D CA 1.337 55.388 54.000 0.085 0.000 0.833 51 D CB -0.693 40.223 40.800 0.193 0.000 0.954 51 D HN 0.333 nan 8.370 nan 0.000 0.455 52 A N 0.941 123.733 122.820 -0.047 0.000 1.859 52 A HA -0.293 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 2.007 53.992 52.037 -0.086 0.000 0.629 52 A CB -0.838 18.153 19.000 -0.015 0.000 0.830 52 A HN 0.246 nan 8.150 nan 0.000 0.446 53 Q N -0.970 118.739 119.800 -0.152 0.000 2.020 53 Q HA -0.128 4.210 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 1.670 57.342 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 0.661 120.418 119.914 -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 1.452 63.510 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 -0.287 120.600 121.223 -0.559 0.000 2.017 55 L HA -0.084 4.255 4.340 -0.002 0.000 0.208 55 L C 2.586 179.237 176.870 -0.364 0.000 1.073 55 L CA 2.283 56.782 54.840 -0.568 0.000 0.745 55 L CB -0.898 40.855 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 3.778 4.120 -0.002 0.000 0.248 56 V C 2.762 178.713 176.094 -0.238 0.000 1.055 56 V CA 1.949 64.041 62.300 -0.345 0.000 1.038 56 V CB -0.273 31.172 31.823 -0.629 0.000 0.651 56 V HN 0.510 nan 8.190 nan 0.000 0.450 57 R N -1.538 118.840 120.500 -0.203 0.000 2.083 57 R HA -0.179 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 2.068 58.132 56.100 -0.061 0.000 0.951 57 R CB -0.673 29.620 30.300 -0.013 0.000 0.851 57 R HN 0.487 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 4.301 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 -0.876 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 2.155 178.425 176.300 -0.050 0.000 1.071 59 M CA 1.742 57.020 55.300 -0.036 0.000 1.096 59 M CB -0.592 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 -1.096 119.270 120.400 -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 1.831 58.081 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 1.061 123.867 122.820 -0.024 0.000 1.883 61 A HA -0.244 4.075 4.320 -0.002 0.000 0.217 61 A C 2.007 179.578 177.584 -0.021 0.000 1.186 61 A CA 2.143 54.166 52.037 -0.022 0.000 0.624 61 A CB -0.752 18.234 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 1.386 57.773 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 0.583 121.785 121.223 -0.036 0.000 2.072 63 L HA -0.020 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 1.907 56.714 54.840 -0.055 0.000 0.752 63 L CB -0.693 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 -0.552 119.650 120.200 0.003 0.000 2.031 64 E HA -0.272 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 1.334 57.742 56.400 0.014 0.000 0.800 64 E CB -0.180 29.516 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 0.042 0.000 2.013 65 L HA -0.230 4.109 4.340 -0.002 0.000 0.212 65 L C 2.308 179.229 176.870 0.084 0.000 1.073 65 L CA 2.045 56.910 54.840 0.042 0.000 0.753 65 L CB -0.829 41.245 42.059 0.025 0.000 0.890 65 L HN 0.309 nan 8.230 nan 0.000 0.432 66 Y N 0.324 120.607 120.300 -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 2.239 60.325 58.100 -0.024 0.000 1.164 66 Y CB -0.357 38.088 38.460 -0.025 0.000 0.978 66 Y HN 0.223 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 1.979 178.317 176.300 0.063 0.000 1.137 67 R CA 2.034 58.245 56.100 0.185 0.000 0.943 67 R CB -0.463 29.900 30.300 0.106 0.000 0.846 67 R HN 0.359 nan 8.270 nan 0.000 0.431 68 L N 1.124 122.368 121.223 0.034 0.000 1.989 68 L HA -0.189 4.149 4.340 -0.002 0.000 0.211 68 L C 2.512 179.365 176.870 -0.029 0.000 1.071 68 L CA 1.812 56.652 54.840 0.000 0.000 0.749 68 L CB -1.063 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 -0.904 118.864 119.800 -0.053 0.000 2.050 69 Q HA -0.181 4.157 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 1.598 57.343 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 -0.264 120.107 120.500 -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 -0.785 119.689 120.500 -0.044 0.000 3.946 71 R HA -0.156 4.183 4.340 -0.002 0.000 0.329 71 R C -1.074 175.244 176.300 0.029 0.000 1.209 71 R CA 1.079 57.177 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 -0.612 119.339 119.914 0.060 0.000 3.216 72 V HA 0.503 4.622 4.120 -0.002 0.000 0.302 72 V C -0.879 175.329 176.094 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 3.269 122.075 118.700 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 52.928 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 2.736 122.304 119.600 -0.054 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 32.601 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 1.536 122.092 120.570 -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 -1.389 36.713 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 -0.230 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 1.578 57.664 56.400 -0.522 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 2.456 179.897 177.584 -0.239 0.000 1.190 78 A CA 1.601 53.519 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 0.313 nan 8.150 nan 0.000 0.443 79 V N -0.114 119.640 119.914 -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 64.606 62.300 -0.239 0.000 1.051 79 V CB -0.930 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 -0.490 122.105 122.820 -0.375 0.000 1.865 80 A HA -0.227 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 2.853 54.649 52.037 -0.400 0.000 0.623 80 A CB -1.441 17.036 19.000 -0.872 0.000 0.826 80 A HN 0.558 nan 8.150 nan 0.000 0.444 81 T N 0.254 114.655 114.554 -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 1.736 63.746 62.100 -0.150 0.000 1.156 81 T CB -0.558 68.232 68.868 -0.129 0.000 0.863 81 T HN 0.412 nan 8.240 nan 0.000 0.430 82 L N 0.924 122.079 121.223 -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 41.051 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 2.820 179.660 176.870 -0.051 0.000 1.083 83 L CA 2.011 56.807 54.840 -0.074 0.000 0.752 83 L CB -1.196 40.808 42.059 -0.092 0.000 0.899 83 L HN 0.649 nan 8.230 nan 0.000 0.433 84 S N -0.469 115.197 115.700 -0.057 0.000 2.353 84 S HA -0.246 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 1.928 60.107 58.200 -0.035 0.000 1.025 84 S CB -0.398 62.776 63.200 -0.043 0.000 0.902 84 S HN 0.621 nan 8.310 nan 0.000 0.440 85 N N 0.554 119.240 118.700 -0.024 0.000 2.061 85 N HA -0.076 4.663 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 2.060 55.104 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 0.416 nan 8.380 nan 0.000 0.424 86 M N -0.190 119.419 119.600 0.016 0.000 2.073 86 M HA -0.199 4.280 4.480 -0.002 0.000 0.258 86 M C 1.628 177.988 176.300 0.100 0.000 1.070 86 M CA 1.397 56.731 55.300 0.058 0.000 1.103 86 M CB -0.344 32.283 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 4.112 4.340 -0.002 0.000 0.208 87 L C 2.308 179.207 176.870 0.049 0.000 1.071 87 L CA 1.817 56.723 54.840 0.111 0.000 0.745 87 L CB -1.378 40.721 42.059 0.067 0.000 0.892 87 L HN 0.442 nan 8.230 nan 0.000 0.431 88 N N -0.098 118.606 118.700 0.006 0.000 2.069 88 N HA -0.291 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 1.680 54.708 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 0.068 119.860 119.800 -0.014 0.000 2.376 89 Q HA -0.092 4.246 4.340 -0.002 0.000 0.211 89 Q C 0.996 176.989 176.000 -0.011 0.000 0.986 89 Q CA 0.854 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 0.582 120.487 119.914 -0.015 0.000 2.991 90 V HA 0.053 4.171 4.120 -0.002 0.000 0.355 90 V C 1.056 177.106 176.094 -0.073 0.000 1.384 90 V CA 0.041 62.321 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 -0.648 119.669 120.400 -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 2.246 58.408 56.287 -0.208 0.000 0.930 91 K CB -0.489 31.801 32.500 -0.351 0.000 0.720 91 K HN 0.497 nan 8.250 nan 0.000 0.450 92 Y N 0.480 120.768 120.300 -0.021 0.000 2.578 92 Y HA 0.221 4.771 4.550 -0.000 0.000 0.297 92 Y C 0.779 176.655 175.900 -0.039 0.000 1.176 92 Y CA 0.327 58.412 58.100 -0.025 0.000 1.315 92 Y CB 0.203 38.652 38.460 -0.019 0.000 1.031 92 Y HN 0.051 nan 8.280 nan 0.000 0.524 93 M N 0.844 120.475 119.600 0.051 0.000 4.981 93 M HA 0.183 4.662 4.480 -0.002 0.000 0.584 93 M C -2.688 173.547 176.300 -0.108 0.000 2.270 93 M CA -1.111 54.177 55.300 -0.020 0.000 0.414 93 M CB 1.288 33.868 32.600 -0.032 0.000 1.445 93 M HN -0.192 nan 8.290 nan 0.000 0.634 94 P HA -0.068 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 0.450 63.496 63.100 -0.090 0.000 0.781 94 P CB 0.551 32.238 31.700 -0.022 0.000 0.877 95 Y N 0.743 121.030 120.300 -0.021 0.000 2.452 95 Y HA 0.238 4.787 4.550 -0.001 0.000 0.348 95 Y C 1.330 177.216 175.900 -0.024 0.000 0.985 95 Y CA -0.021 58.060 58.100 -0.031 0.000 1.214 95 Y CB 0.309 38.741 38.460 -0.047 0.000 1.136 95 Y HN 0.180 nan 8.280 nan 0.000 0.523 96 M N 4.894 124.549 119.600 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 -0.272 32.348 32.600 0.033 0.000 1.384 96 M HN 0.436 nan 8.290 nan 0.000 0.491 97 V N 2.267 122.220 119.914 0.066 0.000 3.232 97 V HA 0.482 4.601 4.120 -0.002 0.000 0.303 97 V C -1.647 174.469 176.094 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 -1.983 174.039 176.000 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 2.879 124.121 121.223 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 0.036 0.000 0.806 99 L CB 1.378 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 2.297 123.562 121.223 0.070 0.000 2.441 100 L HA 0.574 4.912 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 -0.240 54.652 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 5.033 125.024 119.914 0.129 0.000 2.407 101 V HA 0.953 5.072 4.120 -0.002 0.000 0.291 101 V C -0.045 176.168 176.094 0.199 0.000 1.018 101 V CA 0.233 62.611 62.300 0.130 0.000 0.842 101 V CB 1.370 33.233 31.823 0.066 0.000 0.996 101 V HN 0.828 nan 8.190 nan 0.000 0.426 102 G N 3.545 112.450 108.800 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 -0.275 44.943 45.100 0.198 0.000 0.964 102 G HN 1.456 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 1.095 121.744 120.570 0.131 0.000 2.512 104 I HA 0.514 4.682 4.170 -0.002 0.000 0.287 104 I C -0.544 175.585 176.117 0.021 0.000 1.069 104 I CA -0.895 60.428 61.300 0.037 0.000 1.056 104 I CB 1.805 39.778 38.000 -0.044 0.000 1.229 104 I HN 0.795 nan 8.210 nan 0.000 0.429 105 D N 3.626 124.070 120.400 0.073 0.000 3.305 105 D HA 0.058 4.696 4.640 -0.002 0.000 0.221 105 D C 1.256 177.561 176.300 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 0.063 0.000 3.007 106 T HA 0.325 4.673 4.350 -0.002 0.000 0.270 106 T C 0.395 175.088 174.700 -0.012 0.000 1.107 106 T CA 0.961 63.080 62.100 0.030 0.000 1.118 106 T CB -0.553 68.355 68.868 0.066 0.000 0.889 106 T HN 0.596 nan 8.240 nan 0.000 0.506 107 A N 0.256 123.045 122.820 -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 0.525 32.139 31.700 -0.143 0.000 0.979 109 H N -0.863 118.244 119.070 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 1.920 31.833 29.762 0.252 0.000 1.859 109 H HN 0.147 nan 8.280 nan 0.000 0.548 110 V N 3.754 123.689 119.914 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 -0.481 61.850 62.300 0.052 0.000 0.894 110 V CB 0.999 32.827 31.823 0.009 0.000 1.015 110 V HN 0.502 nan 8.190 nan 0.000 0.432 111 F N 3.888 123.861 119.950 0.037 0.000 2.508 111 F HA 0.681 5.207 4.527 -0.003 0.000 0.325 111 F C 0.516 176.323 175.800 0.011 0.000 1.090 111 F CA -0.493 57.515 58.000 0.014 0.000 0.945 111 F CB 2.349 41.347 39.000 -0.003 0.000 1.156 111 F HN 0.446 nan 8.300 nan 0.000 0.463 112 S N 4.099 119.899 115.700 0.165 0.000 2.442 112 S HA 0.741 5.210 4.470 -0.002 0.000 0.297 112 S C -0.945 173.715 174.600 0.100 0.000 1.131 112 S CA -0.589 57.672 58.200 0.102 0.000 1.092 112 S CB 0.009 63.243 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 -0.385 175.750 176.117 0.031 0.000 1.014 113 I CA -0.929 60.399 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 1.272 42.077 40.800 0.009 0.000 1.175 114 D HN 0.499 nan 8.370 nan 0.000 0.532 115 A N 0.027 122.860 122.820 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 53.464 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 -1.970 120.849 122.820 -0.003 0.000 2.423 116 A HA 0.471 4.790 4.320 -0.002 0.000 0.246 116 A C 1.583 179.153 177.584 -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 18.209 19.000 -0.043 0.000 0.997 116 A HN 1.757 nan 8.150 nan 0.000 0.510 117 G N -1.014 107.784 108.800 -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 -0.103 108.695 108.800 -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 1.033 46.136 45.100 0.004 0.000 0.897 118 G HN 1.291 nan 8.290 nan 0.000 0.499 119 S N 1.216 116.937 115.700 0.035 0.000 2.532 119 S HA 0.646 5.114 4.470 -0.002 0.000 0.299 119 S C -0.880 173.790 174.600 0.117 0.000 1.105 119 S CA -0.700 57.547 58.200 0.078 0.000 1.018 119 S CB 1.768 65.001 63.200 0.056 0.000 1.021 119 S HN 1.151 nan 8.310 nan 0.000 0.483 120 V N 4.111 124.111 119.914 0.143 0.000 2.888 120 V HA 0.627 4.746 4.120 -0.002 0.000 0.309 120 V C -1.000 175.103 176.094 0.016 0.000 1.114 120 V CA -0.600 61.754 62.300 0.089 0.000 0.940 120 V CB 1.951 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 1.758 30.869 29.700 -0.980 0.000 1.119 121 E HN 0.842 nan 8.360 nan 0.000 0.393 122 D N 1.768 122.007 120.400 -0.268 0.000 2.636 122 D HA 0.180 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 -0.842 119.651 120.570 -0.128 0.000 3.419 123 I HA 0.207 4.375 4.170 -0.002 0.000 0.286 123 I C -0.391 175.722 176.117 -0.007 0.000 1.268 123 I CA 0.584 61.872 61.300 -0.019 0.000 1.414 123 I CB -1.054 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 -0.736 119.434 120.300 -0.216 0.000 2.661 124 Y HA 0.759 5.308 4.550 -0.002 0.000 0.339 124 Y C -1.466 174.314 175.900 -0.201 0.000 1.186 124 Y CA -1.155 56.773 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 1.523 124.265 122.820 -0.130 0.000 2.605 125 A HA 0.769 5.088 4.320 -0.002 0.000 0.294 125 A C -1.517 175.984 177.584 -0.139 0.000 1.062 125 A CA -0.124 51.819 52.037 -0.156 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 -0.178 0.000 2.648 126 S HA 0.936 5.405 4.470 -0.002 0.000 0.305 126 S C -0.424 174.265 174.600 0.148 0.000 1.094 126 S CA 0.002 58.169 58.200 -0.056 0.000 0.983 126 S CB 1.983 65.078 63.200 -0.175 0.000 1.101 126 S HN 1.336 nan 8.310 nan 0.000 0.514 127 T N 0.681 115.294 114.554 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 0.660 62.819 62.100 0.097 0.000 1.016 127 T CB 1.013 69.926 68.868 0.075 0.000 1.192 127 T HN 1.785 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 0.895 175.822 174.900 0.044 0.000 1.286 128 G CA 0.530 45.661 45.100 0.052 0.000 0.871 128 G HN 1.313 nan 8.290 nan 0.000 0.568 129 S N -0.863 114.864 115.700 0.044 0.000 2.389 129 S HA -0.086 4.383 4.470 -0.002 0.000 0.231 129 S C 2.312 176.938 174.600 0.043 0.000 1.052 129 S CA 2.752 60.977 58.200 0.041 0.000 1.053 129 S CB -0.633 62.602 63.200 0.058 0.000 0.886 129 S HN 2.261 nan 8.310 nan 0.000 0.456 130 G N -0.365 108.487 108.800 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 1.792 117.519 115.700 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 0.183 0.000 1.044 131 S CA 1.792 60.074 58.200 0.136 0.000 1.062 131 S CB -0.571 62.726 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 1.037 178.339 177.300 0.003 0.000 1.163 132 P CA 1.074 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 -0.333 119.683 119.950 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 1.267 59.314 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 -0.550 119.515 119.914 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 1.834 64.201 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 1.821 122.179 120.300 0.097 0.000 2.298 135 Y HA -0.038 4.511 4.550 -0.002 0.000 0.287 135 Y C 2.486 178.457 175.900 0.117 0.000 1.164 135 Y CA 1.811 59.981 58.100 0.116 0.000 1.229 135 Y CB -0.915 37.577 38.460 0.053 0.000 0.977 135 Y HN 0.405 nan 8.280 nan 0.000 0.538 136 G N -0.615 108.325 108.800 0.234 0.000 2.464 136 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.214 136 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.214 136 G C 1.839 176.815 174.900 0.127 0.000 1.218 136 G CA 1.463 46.670 45.100 0.178 0.000 0.794 136 G HN 0.376 nan 8.290 nan 0.000 0.542 137 V N -0.325 119.649 119.914 0.101 0.000 2.469 137 V HA -0.093 4.026 4.120 -0.002 0.000 0.251 137 V C 2.606 178.713 176.094 0.022 0.000 1.064 137 V CA 1.794 64.126 62.300 0.053 0.000 1.066 137 V CB -0.419 31.427 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 0.009 4.348 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 2.308 57.083 54.840 -0.109 0.000 0.745 138 L CB -1.197 40.727 42.059 -0.225 0.000 0.898 138 L HN 0.487 nan 8.230 nan 0.000 0.433 139 E N -1.226 119.054 120.200 0.135 0.000 2.209 139 E HA -0.198 4.151 4.350 -0.002 0.000 0.196 139 E C 2.416 179.085 176.600 0.114 0.000 0.993 139 E CA 1.355 57.874 56.400 0.200 0.000 0.819 139 E CB -0.122 29.712 29.700 0.224 0.000 0.745 139 E HN 0.368 nan 8.360 nan 0.000 0.477 140 S N -1.028 114.717 115.700 0.075 0.000 2.388 140 S HA -0.026 4.443 4.470 -0.002 0.000 0.223 140 S C 1.457 176.069 174.600 0.019 0.000 1.034 140 S CA 0.894 59.122 58.200 0.047 0.000 0.963 140 S CB 0.028 63.253 63.200 0.042 0.000 0.827 140 S HN 0.314 nan 8.310 nan 0.000 0.481 141 Q N -0.804 119.000 119.800 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 0.717 29.444 28.738 -0.017 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 -0.228 57.735 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 4.264 119.327 115.700 -1.063 0.000 2.677 143 S HA 0.273 4.742 4.470 -0.002 0.000 0.283 143 S C 0.108 174.152 174.600 -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 63.660 63.200 -0.369 0.000 1.032 143 S HN 0.762 nan 8.310 nan 0.000 0.487 144 E N 3.763 123.527 120.200 -0.726 0.000 2.331 144 E HA -0.092 4.256 4.350 -0.002 0.000 0.199 144 E C 0.683 177.189 176.600 -0.156 0.000 1.008 144 E CA 1.135 57.362 56.400 -0.287 0.000 0.843 144 E CB -0.237 29.426 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 0.137 176.678 176.600 -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 32.384 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 55.236 55.300 -0.079 0.000 1.151 146 M CB 0.873 33.425 32.600 -0.080 0.000 1.422 146 M HN 0.052 nan 8.290 nan 0.000 0.471 147 T N -1.883 112.653 114.554 -0.031 0.000 2.934 147 T HA 0.248 4.596 4.350 -0.002 0.000 0.283 147 T C 0.768 175.461 174.700 -0.013 0.000 1.005 147 T CA -1.034 61.053 62.100 -0.021 0.000 1.041 147 T CB 1.348 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 2.055 178.139 176.094 -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 30.988 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 -0.130 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 1.321 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 2.076 178.667 176.600 -0.014 0.000 0.988 150 E CA 0.861 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 1.220 110.016 108.800 -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 45.936 45.100 0.004 0.000 0.782 151 G HN 0.265 nan 8.290 nan 0.000 0.554 152 V N 0.928 120.830 119.914 -0.019 0.000 2.546 152 V HA -0.194 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 -0.476 31.328 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 1.360 55.348 54.000 -0.021 0.000 0.839 153 D CB -0.319 40.470 40.800 -0.019 0.000 0.996 153 D HN 0.395 nan 8.370 nan 0.000 0.464 154 L N 0.847 122.059 121.223 -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 41.304 42.059 -0.014 0.000 0.892 154 L HN -0.005 nan 8.230 nan 0.000 0.436 155 V N 0.021 119.914 119.914 -0.034 0.000 2.252 155 V HA -0.360 3.759 4.120 -0.002 0.000 0.249 155 V C 2.576 178.654 176.094 -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 31.186 31.823 -0.041 0.000 0.641 155 V HN 0.510 nan 8.190 nan 0.000 0.445 156 I N -0.512 120.043 120.570 -0.025 0.000 2.208 156 I HA -0.301 3.868 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 1.766 63.054 61.300 -0.020 0.000 1.363 156 I CB -0.460 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 0.829 121.320 120.500 -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 57.655 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 1.782 124.598 122.820 -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 -0.907 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 -0.243 3.926 4.170 -0.002 0.000 0.251 159 I C 2.636 178.762 176.117 0.016 0.000 1.129 159 I CA 1.486 62.798 61.300 0.020 0.000 1.402 159 I CB -0.400 37.605 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 -0.161 4.308 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 59.531 58.200 -0.008 0.000 0.999 160 S CB -0.294 62.898 63.200 -0.013 0.000 0.844 160 S HN 0.562 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 0.062 4.381 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 1.798 53.815 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 -0.261 122.580 122.820 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 1.945 54.057 52.037 0.124 0.000 0.636 162 A CB -0.473 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 -0.757 119.644 120.400 0.001 0.000 2.209 163 K HA -0.120 4.199 4.320 -0.002 0.000 0.204 163 K C 2.189 178.756 176.600 -0.054 0.000 1.048 163 K CA 1.204 57.485 56.287 -0.009 0.000 0.940 163 K CB -0.073 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 0.232 119.968 119.800 -0.108 0.000 2.083 164 Q HA -0.058 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 28.799 28.738 -0.141 0.000 0.900 164 Q HN 0.051 nan 8.270 nan 0.000 0.436 165 R N 0.664 120.923 120.500 -0.401 0.000 2.362 165 R HA 0.091 4.430 4.340 -0.002 0.000 0.227 165 R C -0.637 175.527 176.300 -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 29.834 30.300 -1.328 0.000 1.078 165 R HN 0.053 nan 8.270 nan 0.000 0.516 166 D N -1.087 119.299 120.400 -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 53.863 54.000 0.167 0.000 0.939 166 D CB 1.257 42.266 40.800 0.349 0.000 1.221 166 D HN -0.043 nan 8.370 nan 0.000 0.567 167 S N 2.463 118.206 115.700 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 58.996 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 0.969 123.831 122.820 0.070 0.000 2.066 168 A HA 0.301 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 0.526 52.600 52.037 0.061 0.000 0.670 168 A CB -0.322 18.717 19.000 0.065 0.000 0.804 168 A HN 0.500 nan 8.150 nan 0.000 0.453 169 S N -1.523 114.216 115.700 0.064 0.000 2.651 169 S HA 0.714 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 -0.027 58.205 58.200 0.054 0.000 1.027 169 S CB 1.693 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 -0.665 108.153 108.800 0.029 0.000 2.320 170 G HA2 0.594 4.553 3.960 -0.002 0.000 0.296 170 G HA3 0.594 4.553 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 -1.236 107.571 108.800 0.012 0.000 2.796 171 G HA2 0.299 4.257 3.960 -0.002 0.000 0.571 171 G HA3 0.299 4.257 3.960 -0.002 0.000 0.571 171 G C 0.228 175.129 174.900 0.002 0.000 1.370 171 G CA 0.545 45.650 45.100 0.009 0.000 0.856 171 G HN 2.269 nan 8.290 nan 0.000 0.538 172 M N 1.089 120.688 119.600 -0.002 0.000 2.303 172 M HA 0.401 4.880 4.480 -0.002 0.000 0.350 172 M C 0.690 176.982 176.300 -0.013 0.000 1.518 172 M CA -0.628 54.667 55.300 -0.008 0.000 1.070 172 M CB 0.149 32.744 32.600 -0.009 0.000 1.910 172 M HN 0.966 nan 8.290 nan 0.000 0.458 173 I N 6.001 126.563 120.570 -0.013 0.000 2.474 173 I HA 0.347 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 -0.068 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 6.593 126.973 120.400 -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 42.921 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 4.076 126.810 122.820 -0.144 0.000 2.427 176 A HA 0.772 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 -0.174 51.691 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 1.873 nan 8.150 nan 0.000 0.412 177 V N 4.605 124.374 119.914 -0.242 0.000 2.513 177 V HA 0.809 4.928 4.120 -0.002 0.000 0.299 177 V C -0.649 175.355 176.094 -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 5.877 126.412 120.570 -0.059 0.000 2.418 178 I HA 0.731 4.900 4.170 -0.002 0.000 0.287 178 I C -0.720 175.424 176.117 0.046 0.000 1.008 178 I CA 0.116 61.434 61.300 0.029 0.000 1.104 178 I CB 1.824 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 4.501 119.090 114.554 0.059 0.000 2.906 179 T HA 0.388 4.737 4.350 -0.002 0.000 0.295 179 T C 0.661 175.375 174.700 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 -0.026 0.000 1.111 180 R CA 1.859 57.843 56.100 -0.193 0.000 0.976 180 R CB -0.399 29.767 30.300 -0.224 0.000 0.870 180 R HN 0.577 nan 8.270 nan 0.000 0.445 181 K N 0.406 120.814 120.400 0.013 0.000 1.984 181 K HA -0.083 4.236 4.320 -0.002 0.000 0.209 181 K C 0.947 177.600 176.600 0.089 0.000 1.046 181 K CA 2.272 58.585 56.287 0.044 0.000 0.934 181 K CB -0.100 32.413 32.500 0.022 0.000 0.717 181 K HN 0.197 nan 8.250 nan 0.000 0.438 182 D N -0.761 119.694 120.400 0.093 0.000 2.392 182 D HA 0.156 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 54.921 54.000 0.099 0.000 0.865 182 D CB 0.666 41.499 40.800 0.056 0.000 0.969 182 D HN 0.430 nan 8.370 nan 0.000 0.509 183 G N 1.249 110.200 108.800 0.251 0.000 2.568 183 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.222 183 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.222 183 G C -0.717 174.339 174.900 0.260 0.000 1.321 183 G CA -0.488 44.830 45.100 0.362 0.000 0.893 183 G HN 0.255 nan 8.290 nan 0.000 0.569 184 Y N 0.555 120.923 120.300 0.112 0.000 2.480 184 Y HA 0.495 5.043 4.550 -0.002 0.000 0.341 184 Y C 0.566 176.491 175.900 0.042 0.000 1.031 184 Y CA 0.227 58.371 58.100 0.073 0.000 1.295 184 Y CB 0.801 39.293 38.460 0.053 0.000 1.162 184 Y HN 1.080 nan 8.280 nan 0.000 0.523 185 V N 7.835 127.618 119.914 -0.218 0.000 2.483 185 V HA 0.373 4.492 4.120 -0.002 0.000 0.297 185 V C -1.110 174.796 176.094 -0.313 0.000 1.027 185 V CA -0.612 61.591 62.300 -0.162 0.000 0.855 185 V CB 1.657 33.442 31.823 -0.063 0.000 0.995 185 V HN 0.841 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 0.477 4.816 4.340 -0.002 0.000 0.257 186 Q C -0.961 174.985 176.000 -0.090 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 0.782 nan 8.270 nan 0.000 0.437 187 L N 6.455 127.624 121.223 -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 2.451 116.995 114.554 -0.017 0.000 2.620 189 T HA -0.290 4.058 4.350 -0.002 0.000 0.267 189 T C 1.266 175.958 174.700 -0.014 0.000 1.044 189 T CA 2.622 64.713 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 0.136 120.529 120.400 -0.011 0.000 2.092 190 D HA -0.212 4.427 4.640 -0.002 0.000 0.193 190 D C 2.294 178.587 176.300 -0.012 0.000 0.994 190 D CA 1.674 55.669 54.000 -0.010 0.000 0.828 190 D CB -0.886 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 -0.028 119.764 119.800 -0.014 0.000 2.112 191 Q HA -0.193 4.145 4.340 -0.002 0.000 0.206 191 Q C 2.258 178.247 176.000 -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 0.874 121.433 120.570 -0.020 0.000 2.133 192 I HA -0.298 3.870 4.170 -0.002 0.000 0.238 192 I C 2.443 178.550 176.117 -0.017 0.000 1.074 192 I CA 1.734 63.021 61.300 -0.021 0.000 1.342 192 I CB -0.504 37.482 38.000 -0.024 0.000 1.053 192 I HN 0.385 nan 8.210 nan 0.000 0.404 193 E N 0.401 120.592 120.200 -0.015 0.000 2.209 193 E HA -0.255 4.093 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 1.599 57.992 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 0.373 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 59.247 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 0.203 120.694 120.500 -0.014 0.000 2.105 195 R HA -0.033 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 1.675 57.766 56.100 -0.015 0.000 0.967 195 R CB -0.567 29.722 30.300 -0.017 0.000 0.861 195 R HN 0.501 nan 8.270 nan 0.000 0.442 196 I N 0.228 120.789 120.570 -0.014 0.000 2.099 196 I HA -0.367 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 1.466 62.758 61.300 -0.013 0.000 1.324 196 I CB -0.394 37.599 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 2.344 58.438 56.100 -0.010 0.000 0.952 197 R CB -0.377 29.918 30.300 -0.009 0.000 0.854 197 R HN 0.316 nan 8.270 nan 0.000 0.436 198 K N 0.667 121.061 120.400 -0.011 0.000 2.097 198 K HA -0.140 4.178 4.320 -0.002 0.000 0.206 198 K C 1.932 178.526 176.600 -0.011 0.000 1.049 198 K CA 1.555 57.836 56.287 -0.011 0.000 0.933 198 K CB -0.160 32.333 32.500 -0.011 0.000 0.717 198 K HN 0.328 nan 8.250 nan 0.000 0.442 199 L N 0.166 121.381 121.223 -0.012 0.000 2.552 199 L HA 0.079 4.418 4.340 -0.002 0.000 0.227 199 L C 1.148 178.011 176.870 -0.012 0.000 1.146 199 L CA 0.629 55.462 54.840 -0.013 0.000 0.858 199 L CB -0.112 41.939 42.059 -0.014 0.000 0.969 199 L HN 0.651 nan 8.230 nan 0.000 0.451 200 G N -0.257 108.536 108.800 -0.012 0.000 2.143 200 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.248 200 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.248 200 G C 0.018 174.910 174.900 -0.012 0.000 0.991 200 G CA -0.110 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 5.199 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 -0.895 53.937 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 -0.190 120.371 120.570 -0.014 0.000 2.894 202 I HA 0.528 4.696 4.170 -0.002 0.000 0.302 202 I C -1.208 174.902 176.117 -0.011 0.000 1.188 202 I CA -0.740 60.553 61.300 -0.013 0.000 1.014 202 I CB 1.693 39.684 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