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 3c91_1_W 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 0.000 174.735 174.700 0.059 0.000 1.109 1 T CA 0.000 62.130 62.100 0.050 0.000 1.349 1 T CB 0.000 68.894 68.868 0.043 0.000 0.612 2 T N 2.426 117.010 114.554 0.050 0.000 3.032 2 T HA 0.766 5.116 4.350 -0.001 0.000 0.312 2 T C -0.589 174.129 174.700 0.029 0.000 1.078 2 T CA 0.279 62.411 62.100 0.054 0.000 1.028 2 T CB 1.549 70.463 68.868 0.078 0.000 1.091 2 T HN 1.224 nan 8.240 nan 0.000 0.457 3 T N 0.502 115.071 114.554 0.025 0.000 2.901 3 T HA 0.841 5.190 4.350 -0.001 0.000 0.293 3 T C -1.042 173.654 174.700 -0.006 0.000 1.084 3 T CA -0.790 61.315 62.100 0.008 0.000 1.008 3 T CB 1.696 70.574 68.868 0.017 0.000 1.170 3 T HN 1.104 nan 8.240 nan 0.000 0.509 4 V N 0.288 120.190 119.914 -0.019 0.000 2.852 4 V HA 0.788 4.908 4.120 -0.001 0.000 0.300 4 V C -0.482 175.592 176.094 -0.033 0.000 1.205 4 V CA 0.120 62.394 62.300 -0.044 0.000 0.940 4 V CB 1.662 33.444 31.823 -0.070 0.000 1.047 4 V HN 1.528 nan 8.190 nan 0.000 0.429 5 G N 5.741 114.523 108.800 -0.030 0.000 2.470 5 G HA2 0.746 4.706 3.960 -0.001 0.000 0.320 5 G HA3 0.746 4.706 3.960 -0.001 0.000 0.320 5 G C -1.368 173.517 174.900 -0.025 0.000 1.245 5 G CA -0.537 44.556 45.100 -0.011 0.000 0.935 5 G HN 1.063 nan 8.290 nan 0.000 0.476 6 I N 1.604 122.156 120.570 -0.031 0.000 2.499 6 I HA 0.473 4.643 4.170 -0.001 0.000 0.288 6 I C -0.503 175.601 176.117 -0.023 0.000 1.048 6 I CA -0.454 60.808 61.300 -0.063 0.000 1.062 6 I CB 2.228 40.157 38.000 -0.118 0.000 1.238 6 I HN 0.390 nan 8.210 nan 0.000 0.426 7 T N 8.042 122.587 114.554 -0.014 0.000 2.882 7 T HA 0.701 5.051 4.350 -0.001 0.000 0.287 7 T C -0.865 173.908 174.700 0.122 0.000 0.992 7 T CA -0.274 61.846 62.100 0.034 0.000 1.076 7 T CB 0.997 69.877 68.868 0.020 0.000 0.961 7 T HN 0.468 nan 8.240 nan 0.000 0.490 8 L N 1.481 122.755 121.223 0.086 0.000 2.591 8 L HA 0.703 5.042 4.340 -0.001 0.000 0.257 8 L C 0.343 177.231 176.870 0.029 0.000 0.935 8 L CA -1.253 53.644 54.840 0.095 0.000 0.873 8 L CB 1.175 43.302 42.059 0.112 0.000 1.397 8 L HN 0.418 nan 8.230 nan 0.000 0.414 9 K N 1.051 121.460 120.400 0.014 0.000 4.389 9 K HA -0.300 4.020 4.320 -0.001 0.000 0.336 9 K C 0.309 176.898 176.600 -0.019 0.000 0.673 9 K CA 2.723 59.005 56.287 -0.008 0.000 1.208 9 K CB -1.062 31.429 32.500 -0.014 0.000 0.819 9 K HN 1.046 nan 8.250 nan 0.000 0.767 10 D N -0.010 120.379 120.400 -0.019 0.000 2.945 10 D HA 0.558 5.197 4.640 -0.001 0.000 0.366 10 D C -1.037 175.250 176.300 -0.021 0.000 1.352 10 D CA 0.705 54.688 54.000 -0.028 0.000 0.810 10 D CB 0.598 41.382 40.800 -0.027 0.000 1.170 10 D HN 0.510 nan 8.370 nan 0.000 0.461 11 A N -0.603 122.209 122.820 -0.015 0.000 2.540 11 A HA 0.721 5.040 4.320 -0.001 0.000 0.291 11 A C -1.760 175.825 177.584 0.002 0.000 1.083 11 A CA -0.732 51.303 52.037 -0.005 0.000 0.650 11 A CB 1.842 20.840 19.000 -0.004 0.000 1.292 11 A HN 0.077 nan 8.150 nan 0.000 0.435 12 V N 0.709 120.628 119.914 0.007 0.000 2.808 12 V HA 0.758 4.877 4.120 -0.001 0.000 0.308 12 V C -1.667 174.424 176.094 -0.006 0.000 1.099 12 V CA -0.545 61.763 62.300 0.013 0.000 0.920 12 V CB 1.500 33.346 31.823 0.038 0.000 1.014 12 V HN 0.801 nan 8.190 nan 0.000 0.425 13 I N 6.919 127.481 120.570 -0.013 0.000 2.509 13 I HA 0.591 4.761 4.170 -0.001 0.000 0.293 13 I C -0.283 175.813 176.117 -0.035 0.000 1.020 13 I CA -0.526 60.751 61.300 -0.039 0.000 1.088 13 I CB 2.108 40.086 38.000 -0.036 0.000 1.267 13 I HN 0.473 nan 8.210 nan 0.000 0.430 14 M N 5.016 124.585 119.600 -0.053 0.000 2.393 14 M HA 0.799 5.278 4.480 -0.001 0.000 0.299 14 M C -0.944 175.326 176.300 -0.049 0.000 1.103 14 M CA -0.495 54.786 55.300 -0.032 0.000 0.910 14 M CB 2.586 35.189 32.600 0.005 0.000 1.659 14 M HN 0.710 nan 8.290 nan 0.000 0.445 15 A N 1.423 124.220 122.820 -0.039 0.000 2.572 15 A HA 0.985 5.305 4.320 -0.001 0.000 0.295 15 A C -0.766 176.797 177.584 -0.035 0.000 1.072 15 A CA -0.599 51.412 52.037 -0.043 0.000 0.691 15 A CB 1.929 20.904 19.000 -0.043 0.000 1.291 15 A HN 0.820 nan 8.150 nan 0.000 0.404 16 T N -1.385 113.145 114.554 -0.040 0.000 2.821 16 T HA 0.704 5.053 4.350 -0.001 0.000 0.306 16 T C -0.416 174.265 174.700 -0.031 0.000 1.313 16 T CA -0.406 61.675 62.100 -0.031 0.000 1.012 16 T CB 1.437 70.278 68.868 -0.046 0.000 1.298 16 T HN 0.975 nan 8.240 nan 0.000 0.502 17 E N 0.977 121.168 120.200 -0.016 0.000 3.262 17 E HA 0.637 4.986 4.350 -0.001 0.000 0.257 17 E C 0.371 176.960 176.600 -0.018 0.000 1.195 17 E CA -1.019 55.373 56.400 -0.013 0.000 1.160 17 E CB 0.438 30.139 29.700 0.001 0.000 1.416 17 E HN 0.885 nan 8.360 nan 0.000 0.630 18 R N -0.671 119.824 120.500 -0.009 0.000 2.522 18 R HA 0.273 4.613 4.340 -0.001 0.000 0.418 18 R C -0.563 175.743 176.300 0.011 0.000 0.973 18 R CA -0.529 55.566 56.100 -0.008 0.000 1.096 18 R CB -0.013 30.273 30.300 -0.024 0.000 1.449 18 R HN 0.435 nan 8.270 nan 0.000 0.622 19 R N 1.558 122.069 120.500 0.018 0.000 2.297 19 R HA 0.387 4.726 4.340 -0.001 0.000 0.308 19 R C -0.689 175.630 176.300 0.032 0.000 1.029 19 R CA -0.455 55.661 56.100 0.027 0.000 0.929 19 R CB 1.861 32.175 30.300 0.024 0.000 1.046 19 R HN 0.125 nan 8.270 nan 0.000 0.461 20 V N 3.349 123.290 119.914 0.045 0.000 2.417 20 V HA 0.545 4.664 4.120 -0.001 0.000 0.291 20 V C -0.957 175.143 176.094 0.009 0.000 1.024 20 V CA -0.072 62.257 62.300 0.047 0.000 0.861 20 V CB 1.576 33.448 31.823 0.082 0.000 0.985 20 V HN 0.952 nan 8.190 nan 0.000 0.436 21 T N 6.183 120.731 114.554 -0.009 0.000 2.901 21 T HA 0.569 4.919 4.350 -0.001 0.000 0.293 21 T C -0.674 173.992 174.700 -0.056 0.000 1.084 21 T CA -0.752 61.315 62.100 -0.055 0.000 1.008 21 T CB 1.713 70.576 68.868 -0.007 0.000 1.170 21 T HN 0.967 nan 8.240 nan 0.000 0.509 22 M N 3.806 123.351 119.600 -0.092 0.000 2.065 22 M HA 0.344 4.824 4.480 -0.001 0.000 0.308 22 M C 0.051 176.378 176.300 0.044 0.000 0.939 22 M CA 0.005 55.280 55.300 -0.042 0.000 0.890 22 M CB -0.658 31.877 32.600 -0.109 0.000 1.383 22 M HN 1.055 nan 8.290 nan 0.000 0.381 23 E N 0.768 120.996 120.200 0.046 0.000 2.967 23 E HA -0.312 4.038 4.350 -0.001 0.000 0.371 23 E C 0.012 176.658 176.600 0.077 0.000 1.444 23 E CA 1.919 58.357 56.400 0.063 0.000 1.223 23 E CB -1.040 28.705 29.700 0.074 0.000 1.674 23 E HN 0.924 nan 8.360 nan 0.000 0.528 24 N N 1.446 120.208 118.700 0.103 0.000 2.282 24 N HA -0.025 4.714 4.740 -0.001 0.000 0.185 24 N C 0.369 175.985 175.510 0.178 0.000 1.099 24 N CA 0.176 53.289 53.050 0.104 0.000 0.878 24 N CB 0.215 38.746 38.487 0.075 0.000 0.993 24 N HN 0.178 nan 8.380 nan 0.000 0.481 25 F N 3.769 123.716 119.950 -0.005 0.000 2.439 25 F HA 0.311 4.837 4.527 -0.002 0.000 0.356 25 F C 0.330 176.115 175.800 -0.025 0.000 1.161 25 F CA -2.303 55.686 58.000 -0.018 0.000 1.151 25 F CB 0.011 38.998 39.000 -0.023 0.000 1.222 25 F HN -0.113 nan 8.300 nan 0.000 0.558 26 I N 8.933 129.659 120.570 0.259 0.000 2.372 26 I HA -0.035 4.135 4.170 -0.001 0.000 0.298 26 I C 0.849 176.856 176.117 -0.184 0.000 1.137 26 I CA 0.326 61.631 61.300 0.009 0.000 1.314 26 I CB 0.506 38.543 38.000 0.061 0.000 1.444 26 I HN 0.886 nan 8.210 nan 0.000 0.541 27 M N 6.910 126.155 119.600 -0.591 0.000 2.334 27 M HA 0.020 4.499 4.480 -0.001 0.000 0.266 27 M C -0.235 175.642 176.300 -0.706 0.000 1.082 27 M CA 1.131 55.891 55.300 -0.901 0.000 1.141 27 M CB 0.189 32.070 32.600 -1.198 0.000 1.380 27 M HN 0.483 nan 8.290 nan 0.000 0.440 28 H N 0.505 119.492 119.070 -0.139 0.000 2.727 28 H HA 0.265 4.820 4.556 -0.001 0.000 0.330 28 H C -0.156 175.151 175.328 -0.035 0.000 0.986 28 H CA -0.355 55.653 56.048 -0.067 0.000 1.251 28 H CB 1.363 31.088 29.762 -0.061 0.000 1.493 28 H HN 0.158 nan 8.280 nan 0.000 0.515 29 K N 1.696 122.151 120.400 0.092 0.000 2.228 29 K HA -0.012 4.308 4.320 -0.001 0.000 0.202 29 K C -0.075 176.554 176.600 0.048 0.000 1.051 29 K CA 0.848 57.169 56.287 0.056 0.000 0.960 29 K CB 0.250 32.776 32.500 0.044 0.000 0.743 29 K HN 0.398 nan 8.250 nan 0.000 0.458 30 N N 0.778 119.512 118.700 0.056 0.000 2.918 30 N HA 0.158 4.897 4.740 -0.001 0.000 0.270 30 N C -0.577 174.939 175.510 0.010 0.000 1.536 30 N CA -0.417 52.649 53.050 0.025 0.000 0.877 30 N CB 1.722 40.220 38.487 0.019 0.000 1.190 30 N HN 0.097 nan 8.380 nan 0.000 0.492 31 G N 0.377 109.183 108.800 0.009 0.000 2.588 31 G HA2 0.321 4.280 3.960 -0.001 0.000 0.281 31 G HA3 0.321 4.280 3.960 -0.001 0.000 0.281 31 G C -0.604 174.281 174.900 -0.025 0.000 1.236 31 G CA -0.361 44.735 45.100 -0.007 0.000 0.969 31 G HN 0.207 nan 8.290 nan 0.000 0.504 32 K N -0.485 119.901 120.400 -0.024 0.000 2.426 32 K HA 0.398 4.717 4.320 -0.001 0.000 0.254 32 K C -0.212 176.243 176.600 -0.242 0.000 0.936 32 K CA -0.562 55.641 56.287 -0.140 0.000 0.801 32 K CB 1.317 33.751 32.500 -0.110 0.000 1.139 32 K HN 0.396 nan 8.250 nan 0.000 0.424 33 K N 2.568 122.755 120.400 -0.355 0.000 2.438 33 K HA 0.155 4.475 4.320 -0.001 0.000 0.206 33 K C -0.463 175.858 176.600 -0.465 0.000 1.081 33 K CA -0.336 55.779 56.287 -0.287 0.000 1.053 33 K CB 0.636 33.083 32.500 -0.089 0.000 0.908 33 K HN 0.232 nan 8.250 nan 0.000 0.556 34 L N 1.145 121.953 121.223 -0.692 0.000 2.313 34 L HA 0.532 4.871 4.340 -0.001 0.000 0.283 34 L C -1.568 174.894 176.870 -0.680 0.000 1.013 34 L CA -0.556 54.016 54.840 -0.447 0.000 0.816 34 L CB 0.572 42.521 42.059 -0.184 0.000 1.236 34 L HN -0.128 nan 8.230 nan 0.000 0.419 35 F N 2.604 122.601 119.950 0.078 0.000 2.556 35 F HA 0.471 4.997 4.527 -0.002 0.000 0.314 35 F C -0.008 175.752 175.800 -0.067 0.000 1.106 35 F CA -0.615 57.391 58.000 0.010 0.000 0.911 35 F CB 1.810 40.792 39.000 -0.029 0.000 1.190 35 F HN 0.484 nan 8.300 nan 0.000 0.448 36 Q N 2.845 122.562 119.800 -0.139 0.000 2.314 36 Q HA 0.417 4.756 4.340 -0.001 0.000 0.258 36 Q C -0.204 175.658 176.000 -0.231 0.000 0.954 36 Q CA 0.125 55.540 55.803 -0.648 0.000 0.890 36 Q CB 1.064 29.130 28.738 -1.120 0.000 1.210 36 Q HN 0.951 nan 8.270 nan 0.000 0.410 37 I N 1.739 122.205 120.570 -0.173 0.000 4.403 37 I HA 0.268 4.438 4.170 -0.001 0.000 0.331 37 I C -0.878 175.180 176.117 -0.098 0.000 1.327 37 I CA 0.179 61.423 61.300 -0.093 0.000 1.175 37 I CB 0.824 38.802 38.000 -0.036 0.000 1.165 37 I HN 0.730 nan 8.210 nan 0.000 0.413 38 D N -1.405 118.921 120.400 -0.122 0.000 2.728 38 D HA 0.047 4.686 4.640 -0.001 0.000 0.249 38 D C 0.911 177.131 176.300 -0.133 0.000 1.225 38 D CA 0.476 54.417 54.000 -0.098 0.000 0.748 38 D CB 1.162 41.934 40.800 -0.046 0.000 1.326 38 D HN 0.053 nan 8.370 nan 0.000 0.426 39 T N -0.433 114.011 114.554 -0.183 0.000 2.684 39 T HA -0.270 4.080 4.350 -0.001 0.000 0.267 39 T C 1.257 175.694 174.700 -0.439 0.000 1.032 39 T CA 1.561 63.440 62.100 -0.368 0.000 1.155 39 T CB -0.448 68.089 68.868 -0.550 0.000 0.857 39 T HN 0.444 nan 8.240 nan 0.000 0.457 40 Y N 1.685 122.026 120.300 0.068 0.000 2.736 40 Y HA 0.624 5.173 4.550 -0.001 0.000 0.293 40 Y C 0.648 176.620 175.900 0.119 0.000 1.062 40 Y CA -0.945 57.216 58.100 0.102 0.000 1.247 40 Y CB 0.379 38.886 38.460 0.079 0.000 1.200 40 Y HN 0.397 nan 8.280 nan 0.000 0.552 41 T N -1.369 113.312 114.554 0.212 0.000 2.957 41 T HA 0.731 5.080 4.350 -0.001 0.000 0.336 41 T C -0.517 174.289 174.700 0.177 0.000 1.462 41 T CA -0.224 61.994 62.100 0.198 0.000 1.073 41 T CB 1.215 70.158 68.868 0.125 0.000 1.319 41 T HN 0.334 nan 8.240 nan 0.000 0.485 42 G N 2.070 111.020 108.800 0.250 0.000 2.730 42 G HA2 0.780 4.740 3.960 -0.001 0.000 0.289 42 G HA3 0.780 4.740 3.960 -0.001 0.000 0.289 42 G C -1.513 173.499 174.900 0.187 0.000 1.341 42 G CA -0.832 44.431 45.100 0.271 0.000 0.932 42 G HN 0.912 nan 8.290 nan 0.000 0.481 43 M N 0.706 120.421 119.600 0.193 0.000 2.470 43 M HA 0.562 5.041 4.480 -0.001 0.000 0.285 43 M C -1.061 175.347 176.300 0.180 0.000 1.213 43 M CA -0.655 54.742 55.300 0.161 0.000 0.901 43 M CB 2.600 35.281 32.600 0.135 0.000 1.718 43 M HN 0.758 nan 8.290 nan 0.000 0.469 44 T N 1.934 116.569 114.554 0.134 0.000 2.812 44 T HA 0.647 4.996 4.350 -0.001 0.000 0.282 44 T C -0.682 174.090 174.700 0.120 0.000 0.990 44 T CA -0.638 61.524 62.100 0.105 0.000 0.960 44 T CB 0.950 69.851 68.868 0.054 0.000 0.948 44 T HN 0.613 nan 8.240 nan 0.000 0.438 45 I N 2.813 123.475 120.570 0.154 0.000 2.428 45 I HA 0.698 4.867 4.170 -0.001 0.000 0.296 45 I C 0.103 176.277 176.117 0.096 0.000 0.985 45 I CA -0.595 60.794 61.300 0.149 0.000 1.260 45 I CB 1.502 39.661 38.000 0.265 0.000 1.389 45 I HN 1.048 nan 8.210 nan 0.000 0.484 46 A N 4.201 127.067 122.820 0.076 0.000 2.532 46 A HA 0.780 5.100 4.320 -0.001 0.000 0.296 46 A C -0.321 177.296 177.584 0.056 0.000 1.058 46 A CA 0.264 52.338 52.037 0.062 0.000 0.729 46 A CB 1.233 20.267 19.000 0.056 0.000 1.285 46 A HN 1.089 nan 8.150 nan 0.000 0.396 47 G N -0.065 108.766 108.800 0.052 0.000 2.250 47 G HA2 0.441 4.401 3.960 -0.001 0.000 0.189 47 G HA3 0.441 4.401 3.960 -0.001 0.000 0.189 47 G C -1.089 173.837 174.900 0.044 0.000 1.298 47 G CA -0.135 44.993 45.100 0.047 0.000 1.246 47 G HN 2.129 nan 8.290 nan 0.000 0.513 48 L N 2.230 123.479 121.223 0.043 0.000 2.361 48 L HA 0.532 4.871 4.340 -0.001 0.000 0.278 48 L C 2.049 178.941 176.870 0.035 0.000 1.113 48 L CA 0.680 55.542 54.840 0.036 0.000 0.849 48 L CB 0.953 43.031 42.059 0.032 0.000 1.155 48 L HN 1.343 nan 8.230 nan 0.000 0.452 49 V N 3.819 123.751 119.914 0.029 0.000 2.282 49 V HA -0.182 3.937 4.120 -0.001 0.000 0.249 49 V C 2.135 178.233 176.094 0.006 0.000 1.057 49 V CA 1.941 64.254 62.300 0.023 0.000 1.032 49 V CB -2.246 29.586 31.823 0.016 0.000 0.645 49 V HN 0.890 nan 8.190 nan 0.000 0.447 50 G N 0.658 109.461 108.800 0.004 0.000 2.628 50 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.217 50 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.217 50 G C 1.202 176.102 174.900 0.001 0.000 1.240 50 G CA 1.364 46.460 45.100 -0.006 0.000 0.792 50 G HN 0.550 nan 8.290 nan 0.000 0.593 51 D N 0.974 121.402 120.400 0.045 0.000 2.123 51 D HA -0.060 4.580 4.640 -0.001 0.000 0.196 51 D C 2.800 179.133 176.300 0.054 0.000 0.992 51 D CA 1.338 55.423 54.000 0.142 0.000 0.833 51 D CB -0.616 40.312 40.800 0.213 0.000 0.954 51 D HN 0.329 nan 8.370 nan 0.000 0.455 52 A N 0.895 123.722 122.820 0.013 0.000 1.835 52 A HA -0.266 4.053 4.320 -0.001 0.000 0.215 52 A C 2.181 179.692 177.584 -0.122 0.000 1.199 52 A CA 1.846 53.862 52.037 -0.034 0.000 0.615 52 A CB -0.884 18.130 19.000 0.023 0.000 0.838 52 A HN 0.194 nan 8.150 nan 0.000 0.444 53 Q N -0.883 118.845 119.800 -0.119 0.000 2.062 53 Q HA -0.193 4.146 4.340 -0.001 0.000 0.209 53 Q C 2.180 178.023 176.000 -0.262 0.000 0.996 53 Q CA 2.074 57.755 55.803 -0.204 0.000 0.859 53 Q CB -0.599 28.056 28.738 -0.139 0.000 0.920 53 Q HN 0.560 nan 8.270 nan 0.000 0.415 54 V N 0.370 120.135 119.914 -0.248 0.000 2.392 54 V HA -0.233 3.886 4.120 -0.001 0.000 0.249 54 V C 1.976 177.711 176.094 -0.599 0.000 1.059 54 V CA 1.514 63.564 62.300 -0.416 0.000 1.051 54 V CB -0.317 31.278 31.823 -0.380 0.000 0.658 54 V HN 0.332 nan 8.190 nan 0.000 0.455 55 L N -0.232 120.726 121.223 -0.442 0.000 2.046 55 L HA -0.064 4.275 4.340 -0.001 0.000 0.208 55 L C 2.607 179.307 176.870 -0.283 0.000 1.077 55 L CA 2.267 56.854 54.840 -0.421 0.000 0.747 55 L CB -0.941 40.893 42.059 -0.374 0.000 0.896 55 L HN 0.286 nan 8.230 nan 0.000 0.432 56 V N -0.356 119.383 119.914 -0.291 0.000 2.343 56 V HA -0.305 3.814 4.120 -0.001 0.000 0.247 56 V C 2.748 178.702 176.094 -0.233 0.000 1.051 56 V CA 1.750 63.872 62.300 -0.298 0.000 1.036 56 V CB -0.238 31.251 31.823 -0.558 0.000 0.654 56 V HN 0.499 nan 8.190 nan 0.000 0.451 57 R N -1.458 118.903 120.500 -0.231 0.000 2.073 57 R HA -0.162 4.177 4.340 -0.001 0.000 0.234 57 R C 2.302 178.633 176.300 0.052 0.000 1.134 57 R CA 1.987 58.022 56.100 -0.109 0.000 0.952 57 R CB -0.626 29.616 30.300 -0.096 0.000 0.850 57 R HN 0.493 nan 8.270 nan 0.000 0.433 58 Y N 0.665 120.894 120.300 -0.118 0.000 2.097 58 Y HA -0.231 4.318 4.550 -0.001 0.000 0.282 58 Y C 2.390 178.229 175.900 -0.101 0.000 1.152 58 Y CA 1.058 59.099 58.100 -0.099 0.000 1.136 58 Y CB -0.802 37.592 38.460 -0.110 0.000 0.975 58 Y HN -0.013 nan 8.280 nan 0.000 0.498 59 M N 0.290 119.924 119.600 0.055 0.000 2.082 59 M HA -0.225 4.254 4.480 -0.001 0.000 0.258 59 M C 2.215 178.493 176.300 -0.037 0.000 1.069 59 M CA 1.713 56.999 55.300 -0.024 0.000 1.102 59 M CB -0.656 31.905 32.600 -0.064 0.000 1.336 59 M HN 0.105 nan 8.290 nan 0.000 0.404 60 K N -1.005 119.366 120.400 -0.049 0.000 2.020 60 K HA -0.208 4.112 4.320 -0.001 0.000 0.212 60 K C 1.828 178.407 176.600 -0.034 0.000 1.050 60 K CA 1.867 58.121 56.287 -0.056 0.000 0.929 60 K CB -0.313 32.141 32.500 -0.077 0.000 0.714 60 K HN 0.395 nan 8.250 nan 0.000 0.443 61 A N 0.875 123.687 122.820 -0.014 0.000 1.855 61 A HA -0.202 4.117 4.320 -0.001 0.000 0.215 61 A C 1.987 179.568 177.584 -0.006 0.000 1.191 61 A CA 1.910 53.942 52.037 -0.008 0.000 0.613 61 A CB -0.718 18.283 19.000 0.001 0.000 0.829 61 A HN 0.475 nan 8.150 nan 0.000 0.442 62 E N -0.426 119.768 120.200 -0.010 0.000 2.187 62 E HA -0.210 4.139 4.350 -0.001 0.000 0.199 62 E C 1.624 178.235 176.600 0.018 0.000 1.004 62 E CA 1.350 57.746 56.400 -0.006 0.000 0.813 62 E CB -0.316 29.368 29.700 -0.025 0.000 0.736 62 E HN 0.388 nan 8.360 nan 0.000 0.468 63 L N 0.631 121.846 121.223 -0.012 0.000 2.044 63 L HA -0.016 4.323 4.340 -0.001 0.000 0.205 63 L C 2.402 179.299 176.870 0.045 0.000 1.075 63 L CA 2.033 56.862 54.840 -0.018 0.000 0.747 63 L CB -0.897 41.124 42.059 -0.064 0.000 0.903 63 L HN 0.265 nan 8.230 nan 0.000 0.435 64 E N -0.576 119.637 120.200 0.021 0.000 2.085 64 E HA -0.273 4.076 4.350 -0.001 0.000 0.194 64 E C 2.251 178.880 176.600 0.048 0.000 0.994 64 E CA 1.240 57.655 56.400 0.025 0.000 0.801 64 E CB -0.110 29.589 29.700 -0.001 0.000 0.743 64 E HN 0.273 nan 8.360 nan 0.000 0.453 65 L N 0.236 121.488 121.223 0.048 0.000 2.017 65 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 65 L C 2.259 179.174 176.870 0.074 0.000 1.073 65 L CA 1.892 56.756 54.840 0.041 0.000 0.745 65 L CB -0.825 41.249 42.059 0.025 0.000 0.894 65 L HN 0.273 nan 8.230 nan 0.000 0.432 66 Y N 0.422 120.706 120.300 -0.026 0.000 2.128 66 Y HA -0.322 4.227 4.550 -0.001 0.000 0.284 66 Y C 2.903 178.795 175.900 -0.014 0.000 1.154 66 Y CA 2.328 60.415 58.100 -0.021 0.000 1.149 66 Y CB -0.337 38.109 38.460 -0.023 0.000 0.976 66 Y HN 0.223 nan 8.280 nan 0.000 0.505 67 R N -0.300 120.375 120.500 0.292 0.000 2.097 67 R HA -0.223 4.116 4.340 -0.001 0.000 0.236 67 R C 2.026 178.359 176.300 0.054 0.000 1.135 67 R CA 2.246 58.456 56.100 0.183 0.000 0.934 67 R CB -0.600 29.770 30.300 0.116 0.000 0.846 67 R HN 0.379 nan 8.270 nan 0.000 0.431 68 L N 1.181 122.421 121.223 0.027 0.000 2.012 68 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 68 L C 2.506 179.353 176.870 -0.037 0.000 1.073 68 L CA 1.853 56.690 54.840 -0.005 0.000 0.748 68 L CB -0.860 41.197 42.059 -0.004 0.000 0.891 68 L HN 0.321 nan 8.230 nan 0.000 0.431 69 Q N -1.312 118.446 119.800 -0.070 0.000 2.172 69 Q HA -0.106 4.233 4.340 -0.001 0.000 0.200 69 Q C 2.085 177.995 176.000 -0.151 0.000 0.964 69 Q CA 1.020 56.759 55.803 -0.107 0.000 0.855 69 Q CB -0.040 28.621 28.738 -0.129 0.000 0.918 69 Q HN 0.387 nan 8.270 nan 0.000 0.444 70 R N -0.464 119.908 120.500 -0.213 0.000 2.362 70 R HA 0.133 4.472 4.340 -0.001 0.000 0.227 70 R C 0.304 176.552 176.300 -0.086 0.000 0.905 70 R CA -0.070 55.898 56.100 -0.221 0.000 1.067 70 R CB 0.490 30.506 30.300 -0.474 0.000 1.078 70 R HN -0.037 nan 8.270 nan 0.000 0.516 71 R N -0.939 119.536 120.500 -0.042 0.000 4.016 71 R HA -0.152 4.187 4.340 -0.001 0.000 0.385 71 R C -1.028 175.294 176.300 0.037 0.000 1.158 71 R CA 1.186 57.286 56.100 0.000 0.000 1.117 71 R CB -1.740 28.556 30.300 -0.007 0.000 1.635 71 R HN 0.134 nan 8.270 nan 0.000 0.560 72 V N -0.008 119.946 119.914 0.066 0.000 3.049 72 V HA 0.513 4.632 4.120 -0.001 0.000 0.309 72 V C -0.692 175.519 176.094 0.195 0.000 1.148 72 V CA -0.898 61.471 62.300 0.115 0.000 0.990 72 V CB 2.209 34.094 31.823 0.103 0.000 1.039 72 V HN 0.354 nan 8.190 nan 0.000 0.430 73 N N 3.892 122.698 118.700 0.178 0.000 2.492 73 N HA 0.313 5.052 4.740 -0.001 0.000 0.260 73 N C -0.062 175.534 175.510 0.144 0.000 1.215 73 N CA 0.041 53.193 53.050 0.170 0.000 0.923 73 N CB 0.649 39.242 38.487 0.176 0.000 1.092 73 N HN 0.791 nan 8.380 nan 0.000 0.448 74 M N 2.558 122.143 119.600 -0.026 0.000 2.239 74 M HA 0.188 4.668 4.480 -0.001 0.000 0.348 74 M C -2.243 173.981 176.300 -0.127 0.000 1.239 74 M CA -1.085 54.026 55.300 -0.314 0.000 1.114 74 M CB 0.573 32.710 32.600 -0.772 0.000 1.641 74 M HN 0.335 nan 8.290 nan 0.000 0.453 75 P HA 0.052 nan 4.420 nan 0.000 0.272 75 P C 0.597 177.840 177.300 -0.095 0.000 1.223 75 P CA -0.513 62.564 63.100 -0.038 0.000 0.784 75 P CB 0.483 32.167 31.700 -0.026 0.000 0.923 76 I N 1.279 121.825 120.570 -0.040 0.000 2.179 76 I HA -0.202 3.967 4.170 -0.001 0.000 0.242 76 I C 1.997 177.898 176.117 -0.360 0.000 1.088 76 I CA 1.807 63.051 61.300 -0.092 0.000 1.357 76 I CB -1.266 36.813 38.000 0.131 0.000 1.051 76 I HN 0.589 nan 8.210 nan 0.000 0.409 77 E N 0.831 120.816 120.200 -0.359 0.000 2.204 77 E HA -0.184 4.166 4.350 -0.001 0.000 0.195 77 E C 2.248 178.612 176.600 -0.394 0.000 0.990 77 E CA 1.148 57.244 56.400 -0.506 0.000 0.821 77 E CB 0.148 29.752 29.700 -0.161 0.000 0.750 77 E HN 0.461 nan 8.360 nan 0.000 0.477 78 A N 0.575 123.237 122.820 -0.264 0.000 1.855 78 A HA -0.130 4.189 4.320 -0.001 0.000 0.215 78 A C 2.381 179.807 177.584 -0.262 0.000 1.191 78 A CA 1.293 53.199 52.037 -0.218 0.000 0.613 78 A CB -0.989 17.899 19.000 -0.187 0.000 0.829 78 A HN 0.274 nan 8.150 nan 0.000 0.442 79 V N 0.098 119.839 119.914 -0.288 0.000 2.324 79 V HA -0.259 3.860 4.120 -0.001 0.000 0.250 79 V C 2.774 178.704 176.094 -0.273 0.000 1.060 79 V CA 2.601 64.746 62.300 -0.259 0.000 1.042 79 V CB -0.900 30.796 31.823 -0.212 0.000 0.650 79 V HN 0.618 nan 8.190 nan 0.000 0.450 80 A N -1.020 121.549 122.820 -0.419 0.000 1.902 80 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 80 A C 2.341 179.748 177.584 -0.295 0.000 1.181 80 A CA 2.650 54.410 52.037 -0.461 0.000 0.623 80 A CB -1.134 17.264 19.000 -1.003 0.000 0.818 80 A HN 0.577 nan 8.150 nan 0.000 0.443 81 T N 0.116 114.507 114.554 -0.272 0.000 2.777 81 T HA -0.104 4.245 4.350 -0.001 0.000 0.266 81 T C 1.837 176.466 174.700 -0.119 0.000 1.040 81 T CA 1.333 63.339 62.100 -0.158 0.000 1.141 81 T CB -0.420 68.373 68.868 -0.125 0.000 0.868 81 T HN 0.337 nan 8.240 nan 0.000 0.444 82 L N 1.416 122.561 121.223 -0.130 0.000 1.956 82 L HA -0.091 4.249 4.340 -0.001 0.000 0.216 82 L C 2.186 179.003 176.870 -0.088 0.000 1.073 82 L CA 1.715 56.497 54.840 -0.098 0.000 0.762 82 L CB -1.182 40.809 42.059 -0.114 0.000 0.889 82 L HN 0.113 nan 8.230 nan 0.000 0.433 83 L N -0.366 120.792 121.223 -0.108 0.000 1.990 83 L HA -0.255 4.084 4.340 -0.001 0.000 0.213 83 L C 2.910 179.735 176.870 -0.075 0.000 1.072 83 L CA 2.224 57.007 54.840 -0.096 0.000 0.755 83 L CB -1.522 40.473 42.059 -0.107 0.000 0.889 83 L HN 0.667 nan 8.230 nan 0.000 0.432 84 S N -0.713 114.941 115.700 -0.076 0.000 2.365 84 S HA -0.272 4.198 4.470 -0.001 0.000 0.225 84 S C 1.842 176.420 174.600 -0.037 0.000 1.039 84 S CA 2.055 60.225 58.200 -0.051 0.000 1.033 84 S CB -0.384 62.785 63.200 -0.052 0.000 0.887 84 S HN 0.647 nan 8.310 nan 0.000 0.447 85 N N 0.310 118.986 118.700 -0.040 0.000 2.043 85 N HA -0.040 4.699 4.740 -0.001 0.000 0.193 85 N C 1.995 177.498 175.510 -0.011 0.000 1.037 85 N CA 1.980 55.015 53.050 -0.025 0.000 0.851 85 N CB -0.258 38.214 38.487 -0.026 0.000 1.027 85 N HN 0.408 nan 8.380 nan 0.000 0.422 86 M N -0.102 119.490 119.600 -0.014 0.000 2.082 86 M HA -0.203 4.276 4.480 -0.001 0.000 0.258 86 M C 1.615 177.946 176.300 0.052 0.000 1.071 86 M CA 1.414 56.721 55.300 0.012 0.000 1.103 86 M CB -0.331 32.256 32.600 -0.021 0.000 1.307 86 M HN 0.139 nan 8.290 nan 0.000 0.409 87 L N 0.429 121.668 121.223 0.027 0.000 2.017 87 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 87 L C 2.277 179.176 176.870 0.047 0.000 1.073 87 L CA 1.771 56.654 54.840 0.073 0.000 0.745 87 L CB -1.319 40.758 42.059 0.030 0.000 0.894 87 L HN 0.457 nan 8.230 nan 0.000 0.432 88 N N -0.290 118.412 118.700 0.003 0.000 2.188 88 N HA -0.238 4.501 4.740 -0.001 0.000 0.184 88 N C 1.877 177.363 175.510 -0.039 0.000 1.018 88 N CA 0.993 54.023 53.050 -0.034 0.000 0.858 88 N CB 0.059 38.523 38.487 -0.039 0.000 0.989 88 N HN 0.499 nan 8.380 nan 0.000 0.426 89 Q N 0.123 119.920 119.800 -0.004 0.000 2.368 89 Q HA -0.073 4.266 4.340 -0.001 0.000 0.210 89 Q C 0.900 176.909 176.000 0.016 0.000 0.982 89 Q CA 0.818 56.625 55.803 0.007 0.000 0.884 89 Q CB 0.227 28.981 28.738 0.026 0.000 0.933 89 Q HN 0.153 nan 8.270 nan 0.000 0.460 90 V N 0.741 120.671 119.914 0.027 0.000 2.909 90 V HA 0.063 4.183 4.120 -0.001 0.000 0.362 90 V C 0.955 177.039 176.094 -0.016 0.000 1.356 90 V CA -0.059 62.258 62.300 0.028 0.000 1.195 90 V CB 0.132 31.997 31.823 0.071 0.000 1.256 90 V HN 0.367 nan 8.190 nan 0.000 0.567 91 K N -0.721 119.615 120.400 -0.107 0.000 2.160 91 K HA -0.203 4.117 4.320 -0.001 0.000 0.206 91 K C 1.269 177.766 176.600 -0.171 0.000 1.047 91 K CA 2.170 58.341 56.287 -0.193 0.000 0.930 91 K CB -0.459 31.822 32.500 -0.365 0.000 0.720 91 K HN 0.505 nan 8.250 nan 0.000 0.450 92 Y N 0.489 120.790 120.300 0.003 0.000 2.583 92 Y HA 0.214 4.764 4.550 0.000 0.000 0.293 92 Y C 0.880 176.768 175.900 -0.020 0.000 1.157 92 Y CA 0.364 58.460 58.100 -0.006 0.000 1.315 92 Y CB 0.236 38.694 38.460 -0.005 0.000 1.021 92 Y HN 0.033 nan 8.280 nan 0.000 0.536 93 M N 0.957 120.605 119.600 0.080 0.000 4.568 93 M HA 0.196 4.675 4.480 -0.001 0.000 0.533 93 M C -2.734 173.520 176.300 -0.076 0.000 2.143 93 M CA -1.171 54.131 55.300 0.002 0.000 0.483 93 M CB 1.367 33.961 32.600 -0.011 0.000 1.438 93 M HN -0.202 nan 8.290 nan 0.000 0.591 94 P HA -0.038 nan 4.420 nan 0.000 0.269 94 P C -1.215 176.030 177.300 -0.093 0.000 1.217 94 P CA 0.366 63.446 63.100 -0.033 0.000 0.783 94 P CB 0.515 32.224 31.700 0.015 0.000 0.898 95 Y N 1.012 121.310 120.300 -0.004 0.000 2.539 95 Y HA 0.199 4.749 4.550 0.000 0.000 0.352 95 Y C 1.428 177.323 175.900 -0.007 0.000 1.004 95 Y CA -0.002 58.091 58.100 -0.010 0.000 1.278 95 Y CB -0.005 38.444 38.460 -0.019 0.000 1.136 95 Y HN 0.177 nan 8.280 nan 0.000 0.528 96 M N 4.762 124.414 119.600 0.087 0.000 2.922 96 M HA 0.192 4.671 4.480 -0.001 0.000 0.294 96 M C -0.649 175.698 176.300 0.078 0.000 1.556 96 M CA 0.607 55.947 55.300 0.066 0.000 1.568 96 M CB -0.340 32.281 32.600 0.035 0.000 1.462 96 M HN 0.455 nan 8.290 nan 0.000 0.489 97 V N 2.496 122.460 119.914 0.083 0.000 3.232 97 V HA 0.502 4.622 4.120 -0.001 0.000 0.303 97 V C -1.685 174.440 176.094 0.052 0.000 1.311 97 V CA -0.567 61.773 62.300 0.067 0.000 1.061 97 V CB 2.913 34.776 31.823 0.068 0.000 1.085 97 V HN 0.679 nan 8.190 nan 0.000 0.447 98 Q N 2.343 122.170 119.800 0.047 0.000 2.295 98 Q HA 0.609 4.948 4.340 -0.001 0.000 0.259 98 Q C -2.131 173.897 176.000 0.047 0.000 0.966 98 Q CA -0.422 55.407 55.803 0.044 0.000 0.763 98 Q CB 1.788 30.553 28.738 0.045 0.000 1.283 98 Q HN 0.703 nan 8.270 nan 0.000 0.445 99 L N 3.211 124.458 121.223 0.041 0.000 2.331 99 L HA 0.626 4.965 4.340 -0.001 0.000 0.275 99 L C -0.916 175.990 176.870 0.060 0.000 1.022 99 L CA -1.073 53.794 54.840 0.046 0.000 0.812 99 L CB 1.550 43.622 42.059 0.021 0.000 1.257 99 L HN 0.476 nan 8.230 nan 0.000 0.435 100 L N 2.978 124.245 121.223 0.072 0.000 2.372 100 L HA 0.563 4.902 4.340 -0.001 0.000 0.274 100 L C -0.910 176.020 176.870 0.101 0.000 0.988 100 L CA -0.271 54.622 54.840 0.087 0.000 0.833 100 L CB 1.865 43.967 42.059 0.072 0.000 1.236 100 L HN 0.318 nan 8.230 nan 0.000 0.410 101 V N 5.180 125.170 119.914 0.126 0.000 2.378 101 V HA 0.915 5.034 4.120 -0.001 0.000 0.288 101 V C 0.079 176.288 176.094 0.191 0.000 1.016 101 V CA 0.094 62.468 62.300 0.125 0.000 0.840 101 V CB 1.253 33.110 31.823 0.056 0.000 0.994 101 V HN 0.788 nan 8.190 nan 0.000 0.431 102 G N 3.773 112.676 108.800 0.172 0.000 2.454 102 G HA2 0.888 4.848 3.960 -0.001 0.000 0.329 102 G HA3 0.888 4.848 3.960 -0.001 0.000 0.329 102 G C -0.202 174.817 174.900 0.198 0.000 1.177 102 G CA -0.251 44.964 45.100 0.190 0.000 0.951 102 G HN 1.504 nan 8.290 nan 0.000 0.485 103 G N -1.071 107.856 108.800 0.212 0.000 2.322 103 G HA2 0.482 4.441 3.960 -0.001 0.000 0.295 103 G HA3 0.482 4.441 3.960 -0.001 0.000 0.295 103 G C -1.897 173.123 174.900 0.201 0.000 1.369 103 G CA -0.486 44.741 45.100 0.212 0.000 0.821 103 G HN 1.185 nan 8.290 nan 0.000 0.536 104 I N 1.284 121.963 120.570 0.182 0.000 2.534 104 I HA 0.437 4.607 4.170 -0.001 0.000 0.286 104 I C -0.512 175.642 176.117 0.061 0.000 1.094 104 I CA -0.872 60.488 61.300 0.100 0.000 1.055 104 I CB 1.682 39.693 38.000 0.017 0.000 1.225 104 I HN 0.788 nan 8.210 nan 0.000 0.435 105 D N 3.675 124.135 120.400 0.099 0.000 3.016 105 D HA 0.050 4.690 4.640 -0.001 0.000 0.237 105 D C 1.286 177.589 176.300 0.004 0.000 1.275 105 D CA 0.635 54.671 54.000 0.060 0.000 1.231 105 D CB -0.247 40.630 40.800 0.129 0.000 0.924 105 D HN 0.334 nan 8.370 nan 0.000 0.200 106 T N -1.350 113.236 114.554 0.054 0.000 2.915 106 T HA 0.322 4.671 4.350 -0.001 0.000 0.269 106 T C 0.446 175.138 174.700 -0.013 0.000 1.071 106 T CA 1.001 63.116 62.100 0.024 0.000 1.132 106 T CB -0.493 68.411 68.868 0.061 0.000 0.878 106 T HN 0.579 nan 8.240 nan 0.000 0.479 107 A N 0.288 123.083 122.820 -0.041 0.000 2.581 107 A HA 0.729 5.048 4.320 -0.001 0.000 0.290 107 A C -3.094 174.293 177.584 -0.329 0.000 1.119 107 A CA -1.535 50.401 52.037 -0.170 0.000 0.670 107 A CB 0.768 19.654 19.000 -0.191 0.000 1.280 107 A HN 0.097 nan 8.150 nan 0.000 0.425 108 P HA 0.551 nan 4.420 nan 0.000 0.277 108 P C -0.959 176.044 177.300 -0.496 0.000 1.240 108 P CA 0.247 63.191 63.100 -0.260 0.000 0.798 108 P CB 0.554 32.179 31.700 -0.125 0.000 0.979 109 H N -0.759 118.349 119.070 0.063 0.000 2.990 109 H HA 0.662 5.217 4.556 -0.001 0.000 0.343 109 H C -1.376 173.988 175.328 0.059 0.000 1.270 109 H CA -0.736 55.340 56.048 0.047 0.000 1.118 109 H CB 2.030 31.930 29.762 0.230 0.000 1.861 109 H HN 0.200 nan 8.280 nan 0.000 0.544 110 V N 2.277 122.249 119.914 0.096 0.000 2.775 110 V HA 0.407 4.527 4.120 -0.001 0.000 0.295 110 V C -2.014 174.055 176.094 -0.041 0.000 1.226 110 V CA -0.511 61.853 62.300 0.106 0.000 0.934 110 V CB 0.931 32.768 31.823 0.024 0.000 1.056 110 V HN 0.500 nan 8.190 nan 0.000 0.436 111 F N 3.847 123.816 119.950 0.031 0.000 2.522 111 F HA 0.752 5.278 4.527 -0.002 0.000 0.324 111 F C 0.528 176.332 175.800 0.007 0.000 1.077 111 F CA -0.569 57.436 58.000 0.009 0.000 0.944 111 F CB 2.337 41.332 39.000 -0.008 0.000 1.175 111 F HN 0.495 nan 8.300 nan 0.000 0.468 112 S N 3.742 119.553 115.700 0.185 0.000 2.442 112 S HA 0.769 5.238 4.470 -0.001 0.000 0.297 112 S C -0.997 173.667 174.600 0.106 0.000 1.131 112 S CA -0.560 57.706 58.200 0.111 0.000 1.092 112 S CB 0.027 63.266 63.200 0.065 0.000 0.998 112 S HN 0.402 nan 8.310 nan 0.000 0.478 113 I N 4.446 125.060 120.570 0.075 0.000 2.498 113 I HA 0.404 4.573 4.170 -0.001 0.000 0.290 113 I C -0.492 175.645 176.117 0.033 0.000 1.032 113 I CA -0.914 60.414 61.300 0.046 0.000 1.073 113 I CB 1.557 39.570 38.000 0.022 0.000 1.251 113 I HN 0.705 nan 8.210 nan 0.000 0.426 114 D N 3.800 124.214 120.400 0.025 0.000 2.384 114 D HA 0.532 5.171 4.640 -0.001 0.000 0.250 114 D C 0.967 177.280 176.300 0.022 0.000 1.029 114 D CA -0.706 53.307 54.000 0.022 0.000 0.990 114 D CB 1.314 42.123 40.800 0.015 0.000 1.175 114 D HN 0.507 nan 8.370 nan 0.000 0.532 115 A N 0.105 122.942 122.820 0.029 0.000 2.186 115 A HA 0.101 4.421 4.320 -0.001 0.000 0.219 115 A C 1.758 179.357 177.584 0.025 0.000 1.159 115 A CA 1.564 53.627 52.037 0.043 0.000 0.680 115 A CB -1.016 18.012 19.000 0.046 0.000 0.787 115 A HN 0.680 nan 8.150 nan 0.000 0.467 116 A N -2.088 120.732 122.820 0.001 0.000 2.430 116 A HA 0.474 4.794 4.320 -0.001 0.000 0.243 116 A C 1.512 179.081 177.584 -0.025 0.000 1.254 116 A CA 0.897 52.917 52.037 -0.027 0.000 0.914 116 A CB -0.628 18.346 19.000 -0.043 0.000 0.998 116 A HN 1.814 nan 8.150 nan 0.000 0.515 117 G N -0.865 107.931 108.800 -0.008 0.000 2.160 117 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.244 117 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.244 117 G C 0.564 175.458 174.900 -0.010 0.000 1.022 117 G CA 0.124 45.217 45.100 -0.012 0.000 0.741 117 G HN 1.382 nan 8.290 nan 0.000 0.508 118 G N -0.409 108.390 108.800 -0.002 0.000 2.339 118 G HA2 0.596 4.555 3.960 -0.001 0.000 0.287 118 G HA3 0.596 4.555 3.960 -0.001 0.000 0.287 118 G C -0.004 174.910 174.900 0.023 0.000 1.163 118 G CA 0.763 45.867 45.100 0.006 0.000 0.872 118 G HN 1.197 nan 8.290 nan 0.000 0.464 119 S N 0.996 116.719 115.700 0.038 0.000 2.532 119 S HA 0.656 5.126 4.470 -0.001 0.000 0.299 119 S C -0.960 173.715 174.600 0.126 0.000 1.105 119 S CA -0.692 57.558 58.200 0.084 0.000 1.018 119 S CB 1.673 64.907 63.200 0.056 0.000 1.021 119 S HN 1.198 nan 8.310 nan 0.000 0.483 120 V N 4.565 124.572 119.914 0.156 0.000 2.777 120 V HA 0.585 4.704 4.120 -0.001 0.000 0.306 120 V C -0.955 175.146 176.094 0.012 0.000 1.112 120 V CA -0.571 61.782 62.300 0.089 0.000 0.917 120 V CB 1.852 33.688 31.823 0.022 0.000 1.018 120 V HN 1.003 nan 8.190 nan 0.000 0.426 121 E N 4.106 124.195 120.200 -0.186 0.000 2.231 121 E HA 0.505 4.854 4.350 -0.001 0.000 0.277 121 E C -1.320 175.106 176.600 -0.290 0.000 0.999 121 E CA -0.408 55.666 56.400 -0.543 0.000 0.827 121 E CB 1.678 30.756 29.700 -1.036 0.000 1.101 121 E HN 0.840 nan 8.360 nan 0.000 0.393 122 D N 1.780 122.024 120.400 -0.260 0.000 2.636 122 D HA 0.187 4.826 4.640 -0.001 0.000 0.275 122 D C 0.841 177.041 176.300 -0.166 0.000 1.130 122 D CA -0.593 53.289 54.000 -0.195 0.000 1.031 122 D CB 1.145 41.814 40.800 -0.217 0.000 1.451 122 D HN 0.408 nan 8.370 nan 0.000 0.505 123 I N -1.034 119.457 120.570 -0.132 0.000 3.226 123 I HA 0.207 4.376 4.170 -0.001 0.000 0.277 123 I C -0.302 175.808 176.117 -0.011 0.000 1.243 123 I CA 0.590 61.877 61.300 -0.020 0.000 1.459 123 I CB -1.099 36.974 38.000 0.123 0.000 1.093 123 I HN 0.403 nan 8.210 nan 0.000 0.453 124 Y N -0.710 119.454 120.300 -0.226 0.000 2.687 124 Y HA 0.779 5.328 4.550 -0.001 0.000 0.338 124 Y C -1.368 174.408 175.900 -0.207 0.000 1.189 124 Y CA -1.207 56.720 58.100 -0.287 0.000 1.097 124 Y CB 0.185 38.329 38.460 -0.526 0.000 1.342 124 Y HN 0.248 nan 8.280 nan 0.000 0.461 125 A N 1.271 123.975 122.820 -0.194 0.000 2.597 125 A HA 0.761 5.080 4.320 -0.001 0.000 0.292 125 A C -1.567 175.868 177.584 -0.248 0.000 1.057 125 A CA -0.137 51.747 52.037 -0.255 0.000 0.674 125 A CB 1.261 20.227 19.000 -0.056 0.000 1.278 125 A HN 1.499 nan 8.150 nan 0.000 0.416 126 S N -0.489 115.003 115.700 -0.347 0.000 2.638 126 S HA 0.917 5.386 4.470 -0.001 0.000 0.302 126 S C -0.595 174.056 174.600 0.085 0.000 1.096 126 S CA -0.055 58.051 58.200 -0.155 0.000 0.953 126 S CB 1.984 65.019 63.200 -0.274 0.000 1.107 126 S HN 1.266 nan 8.310 nan 0.000 0.503 127 T N 1.252 115.845 114.554 0.065 0.000 2.933 127 T HA 0.757 5.107 4.350 -0.001 0.000 0.305 127 T C -0.299 174.444 174.700 0.071 0.000 1.092 127 T CA 0.649 62.799 62.100 0.083 0.000 1.008 127 T CB 1.037 69.944 68.868 0.065 0.000 1.102 127 T HN 1.671 nan 8.240 nan 0.000 0.469 128 G N 1.391 110.233 108.800 0.070 0.000 2.541 128 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.686 128 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.686 128 G C 0.850 175.790 174.900 0.066 0.000 1.286 128 G CA 0.386 45.524 45.100 0.063 0.000 0.894 128 G HN 1.005 nan 8.290 nan 0.000 0.575 129 S N -0.895 114.844 115.700 0.066 0.000 2.381 129 S HA -0.092 4.377 4.470 -0.001 0.000 0.230 129 S C 2.357 177.017 174.600 0.099 0.000 1.052 129 S CA 2.831 61.075 58.200 0.074 0.000 1.068 129 S CB -0.693 62.556 63.200 0.081 0.000 0.918 129 S HN 2.205 nan 8.310 nan 0.000 0.448 130 G N -0.305 108.580 108.800 0.141 0.000 3.233 130 G HA2 0.232 4.191 3.960 -0.001 0.000 0.227 130 G HA3 0.232 4.191 3.960 -0.001 0.000 0.227 130 G C 1.237 176.235 174.900 0.163 0.000 1.175 130 G CA 0.482 45.727 45.100 0.243 0.000 0.781 130 G HN 0.499 nan 8.290 nan 0.000 0.542 131 S N 1.709 117.467 115.700 0.096 0.000 2.368 131 S HA -0.131 4.338 4.470 -0.001 0.000 0.226 131 S C 0.292 174.990 174.600 0.162 0.000 1.044 131 S CA 1.756 60.043 58.200 0.146 0.000 1.062 131 S CB -0.564 62.746 63.200 0.183 0.000 0.931 131 S HN 0.322 nan 8.310 nan 0.000 0.440 132 P HA -0.135 nan 4.420 nan 0.000 0.215 132 P C 1.036 178.282 177.300 -0.090 0.000 1.163 132 P CA 1.253 64.256 63.100 -0.162 0.000 0.894 132 P CB -0.178 31.224 31.700 -0.498 0.000 0.791 133 F N -0.682 119.329 119.950 0.103 0.000 2.065 133 F HA -0.185 4.342 4.527 -0.001 0.000 0.298 133 F C 2.503 178.351 175.800 0.079 0.000 1.112 133 F CA 1.420 59.466 58.000 0.076 0.000 1.212 133 F CB -1.868 37.162 39.000 0.050 0.000 0.975 133 F HN -0.176 nan 8.300 nan 0.000 0.476 134 V N -0.685 119.370 119.914 0.235 0.000 2.295 134 V HA -0.318 3.801 4.120 -0.001 0.000 0.246 134 V C 2.173 178.323 176.094 0.094 0.000 1.049 134 V CA 1.761 64.129 62.300 0.112 0.000 1.024 134 V CB -0.821 31.020 31.823 0.030 0.000 0.648 134 V HN 0.336 nan 8.190 nan 0.000 0.447 135 Y N 1.929 122.281 120.300 0.086 0.000 2.298 135 Y HA -0.062 4.487 4.550 -0.001 0.000 0.287 135 Y C 2.505 178.463 175.900 0.097 0.000 1.164 135 Y CA 1.816 59.978 58.100 0.103 0.000 1.229 135 Y CB -1.016 37.470 38.460 0.043 0.000 0.977 135 Y HN 0.397 nan 8.280 nan 0.000 0.538 136 G N -0.588 108.347 108.800 0.225 0.000 2.484 136 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.215 136 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.215 136 G C 1.874 176.853 174.900 0.132 0.000 1.219 136 G CA 1.628 46.827 45.100 0.165 0.000 0.791 136 G HN 0.394 nan 8.290 nan 0.000 0.550 137 V N -0.249 119.731 119.914 0.111 0.000 2.490 137 V HA -0.059 4.060 4.120 -0.001 0.000 0.250 137 V C 2.626 178.741 176.094 0.034 0.000 1.061 137 V CA 1.828 64.167 62.300 0.065 0.000 1.064 137 V CB -0.366 31.486 31.823 0.048 0.000 0.670 137 V HN 0.152 nan 8.190 nan 0.000 0.461 138 L N 0.574 121.807 121.223 0.016 0.000 2.056 138 L HA -0.020 4.320 4.340 -0.001 0.000 0.207 138 L C 2.630 179.487 176.870 -0.022 0.000 1.078 138 L CA 2.329 57.114 54.840 -0.092 0.000 0.749 138 L CB -1.115 40.815 42.059 -0.215 0.000 0.901 138 L HN 0.523 nan 8.230 nan 0.000 0.433 139 E N -1.193 119.086 120.200 0.131 0.000 2.160 139 E HA -0.212 4.137 4.350 -0.001 0.000 0.195 139 E C 2.440 179.107 176.600 0.111 0.000 0.991 139 E CA 1.502 58.016 56.400 0.190 0.000 0.810 139 E CB -0.194 29.632 29.700 0.209 0.000 0.742 139 E HN 0.371 nan 8.360 nan 0.000 0.466 140 S N -1.091 114.655 115.700 0.077 0.000 2.406 140 S HA -0.041 4.428 4.470 -0.001 0.000 0.224 140 S C 1.400 176.016 174.600 0.025 0.000 1.030 140 S CA 1.019 59.250 58.200 0.050 0.000 0.958 140 S CB 0.011 63.239 63.200 0.047 0.000 0.811 140 S HN 0.342 nan 8.310 nan 0.000 0.489 141 Q N -0.791 119.017 119.800 0.014 0.000 2.127 141 Q HA 0.278 4.617 4.340 -0.001 0.000 0.222 141 Q C -0.880 175.103 176.000 -0.029 0.000 0.794 141 Q CA -0.369 55.427 55.803 -0.011 0.000 1.010 141 Q CB 0.792 29.523 28.738 -0.013 0.000 1.170 141 Q HN 0.669 nan 8.270 nan 0.000 0.479 142 Y N 0.967 121.169 120.300 -0.164 0.000 2.309 142 Y HA 0.455 5.004 4.550 -0.001 0.000 0.327 142 Y C -0.504 175.309 175.900 -0.146 0.000 1.172 142 Y CA -0.134 57.832 58.100 -0.224 0.000 1.280 142 Y CB 1.329 39.502 38.460 -0.478 0.000 1.234 142 Y HN -0.150 nan 8.280 nan 0.000 0.512 143 S N 3.566 118.577 115.700 -1.148 0.000 2.575 143 S HA 0.267 4.736 4.470 -0.001 0.000 0.278 143 S C -0.159 173.817 174.600 -1.040 0.000 1.139 143 S CA -0.770 56.886 58.200 -0.906 0.000 0.954 143 S CB 0.868 63.828 63.200 -0.399 0.000 1.054 143 S HN 0.766 nan 8.310 nan 0.000 0.483 144 E N 3.269 123.041 120.200 -0.712 0.000 2.463 144 E HA -0.009 4.340 4.350 -0.001 0.000 0.201 144 E C 0.496 176.991 176.600 -0.175 0.000 1.045 144 E CA 0.896 57.119 56.400 -0.295 0.000 0.872 144 E CB -0.220 29.448 29.700 -0.052 0.000 0.797 144 E HN 0.574 nan 8.360 nan 0.000 0.538 145 K N 0.281 120.561 120.400 -0.201 0.000 2.570 145 K HA 0.266 4.586 4.320 -0.001 0.000 0.210 145 K C -0.101 176.430 176.600 -0.116 0.000 1.048 145 K CA -0.164 56.050 56.287 -0.122 0.000 1.167 145 K CB 0.079 32.519 32.500 -0.101 0.000 0.892 145 K HN 0.177 nan 8.250 nan 0.000 0.480 146 M N 0.875 120.393 119.600 -0.136 0.000 2.359 146 M HA 0.105 4.584 4.480 -0.001 0.000 0.322 146 M C 0.708 176.976 176.300 -0.054 0.000 1.166 146 M CA -0.422 54.819 55.300 -0.098 0.000 1.067 146 M CB 1.244 33.778 32.600 -0.110 0.000 1.523 146 M HN 0.038 nan 8.290 nan 0.000 0.467 147 T N -1.728 112.801 114.554 -0.041 0.000 2.918 147 T HA 0.234 4.583 4.350 -0.001 0.000 0.283 147 T C 0.835 175.524 174.700 -0.020 0.000 1.001 147 T CA -0.997 61.086 62.100 -0.028 0.000 1.041 147 T CB 1.358 70.210 68.868 -0.027 0.000 1.028 147 T HN 0.512 nan 8.240 nan 0.000 0.511 148 V N 1.003 120.908 119.914 -0.015 0.000 2.546 148 V HA -0.171 3.949 4.120 -0.001 0.000 0.254 148 V C 2.168 178.252 176.094 -0.016 0.000 1.076 148 V CA 2.458 64.750 62.300 -0.013 0.000 1.087 148 V CB -0.790 31.024 31.823 -0.014 0.000 0.674 148 V HN 1.050 nan 8.190 nan 0.000 0.470 149 D N -0.822 119.567 120.400 -0.018 0.000 2.137 149 D HA -0.140 4.499 4.640 -0.001 0.000 0.202 149 D C 2.085 178.373 176.300 -0.020 0.000 0.970 149 D CA 1.368 55.356 54.000 -0.019 0.000 0.837 149 D CB 0.121 40.910 40.800 -0.018 0.000 0.981 149 D HN 0.655 nan 8.370 nan 0.000 0.475 150 E N 0.166 120.353 120.200 -0.022 0.000 2.058 150 E HA -0.146 4.203 4.350 -0.001 0.000 0.194 150 E C 2.104 178.694 176.600 -0.018 0.000 0.997 150 E CA 0.946 57.331 56.400 -0.024 0.000 0.801 150 E CB -0.246 29.433 29.700 -0.035 0.000 0.746 150 E HN 0.264 nan 8.360 nan 0.000 0.450 151 G N 1.290 110.084 108.800 -0.010 0.000 2.514 151 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.217 151 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.217 151 G C 1.724 176.618 174.900 -0.010 0.000 1.198 151 G CA 0.957 46.060 45.100 0.004 0.000 0.780 151 G HN 0.269 nan 8.290 nan 0.000 0.565 152 V N 0.999 120.902 119.914 -0.018 0.000 2.453 152 V HA -0.219 3.900 4.120 -0.001 0.000 0.252 152 V C 2.407 178.487 176.094 -0.024 0.000 1.068 152 V CA 3.061 65.346 62.300 -0.026 0.000 1.070 152 V CB -0.511 31.295 31.823 -0.029 0.000 0.664 152 V HN 0.452 nan 8.190 nan 0.000 0.461 153 D N -0.574 119.814 120.400 -0.020 0.000 2.091 153 D HA -0.121 4.518 4.640 -0.001 0.000 0.199 153 D C 1.895 178.184 176.300 -0.019 0.000 0.980 153 D CA 1.415 55.403 54.000 -0.019 0.000 0.831 153 D CB -0.332 40.457 40.800 -0.019 0.000 0.987 153 D HN 0.420 nan 8.370 nan 0.000 0.460 154 L N 0.759 121.972 121.223 -0.017 0.000 2.021 154 L HA -0.210 4.129 4.340 -0.001 0.000 0.215 154 L C 1.977 178.833 176.870 -0.023 0.000 1.074 154 L CA 1.635 56.465 54.840 -0.017 0.000 0.760 154 L CB -0.691 41.364 42.059 -0.007 0.000 0.889 154 L HN -0.017 nan 8.230 nan 0.000 0.433 155 V N 0.108 120.005 119.914 -0.027 0.000 2.233 155 V HA -0.356 3.763 4.120 -0.001 0.000 0.247 155 V C 2.584 178.662 176.094 -0.026 0.000 1.050 155 V CA 2.411 64.690 62.300 -0.034 0.000 1.010 155 V CB -0.587 31.214 31.823 -0.037 0.000 0.637 155 V HN 0.501 nan 8.190 nan 0.000 0.444 156 I N -0.479 120.077 120.570 -0.024 0.000 2.145 156 I HA -0.345 3.824 4.170 -0.001 0.000 0.244 156 I C 2.799 178.907 176.117 -0.015 0.000 1.075 156 I CA 1.893 63.181 61.300 -0.020 0.000 1.332 156 I CB -0.506 37.482 38.000 -0.020 0.000 1.033 156 I HN 0.297 nan 8.210 nan 0.000 0.410 157 R N 0.723 121.214 120.500 -0.014 0.000 2.080 157 R HA -0.179 4.161 4.340 -0.001 0.000 0.236 157 R C 2.510 178.808 176.300 -0.004 0.000 1.137 157 R CA 1.656 57.750 56.100 -0.010 0.000 0.943 157 R CB -0.665 29.630 30.300 -0.010 0.000 0.846 157 R HN 0.389 nan 8.270 nan 0.000 0.431 158 A N 1.365 124.182 122.820 -0.005 0.000 1.892 158 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 158 A C 2.207 179.803 177.584 0.020 0.000 1.188 158 A CA 1.578 53.618 52.037 0.007 0.000 0.631 158 A CB -0.626 18.364 19.000 -0.017 0.000 0.822 158 A HN 0.234 nan 8.150 nan 0.000 0.447 159 I N -0.539 120.035 120.570 0.005 0.000 2.286 159 I HA -0.178 3.992 4.170 -0.001 0.000 0.245 159 I C 2.566 178.687 176.117 0.006 0.000 1.104 159 I CA 1.370 62.677 61.300 0.011 0.000 1.397 159 I CB -0.389 37.610 38.000 -0.001 0.000 1.072 159 I HN 0.227 nan 8.210 nan 0.000 0.417 160 S N 0.971 116.667 115.700 -0.006 0.000 2.400 160 S HA -0.159 4.311 4.470 -0.001 0.000 0.232 160 S C 2.195 176.777 174.600 -0.030 0.000 1.025 160 S CA 1.288 59.478 58.200 -0.017 0.000 0.993 160 S CB -0.292 62.897 63.200 -0.018 0.000 0.808 160 S HN 0.542 nan 8.310 nan 0.000 0.478 161 A N 1.679 124.487 122.820 -0.020 0.000 1.855 161 A HA 0.197 4.516 4.320 -0.001 0.000 0.215 161 A C 2.393 179.916 177.584 -0.101 0.000 1.191 161 A CA 1.526 53.538 52.037 -0.042 0.000 0.613 161 A CB -1.173 17.832 19.000 0.009 0.000 0.829 161 A HN 0.511 nan 8.150 nan 0.000 0.442 162 A N -0.118 122.698 122.820 -0.007 0.000 1.972 162 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 162 A C 2.053 179.597 177.584 -0.067 0.000 1.169 162 A CA 1.854 53.909 52.037 0.030 0.000 0.635 162 A CB -0.457 18.664 19.000 0.203 0.000 0.810 162 A HN 0.560 nan 8.150 nan 0.000 0.446 163 K N -0.663 119.711 120.400 -0.043 0.000 2.152 163 K HA -0.157 4.162 4.320 -0.001 0.000 0.206 163 K C 2.252 178.797 176.600 -0.092 0.000 1.048 163 K CA 1.370 57.631 56.287 -0.044 0.000 0.933 163 K CB -0.093 32.391 32.500 -0.026 0.000 0.721 163 K HN 0.447 nan 8.250 nan 0.000 0.447 164 Q N 0.229 119.941 119.800 -0.147 0.000 2.049 164 Q HA -0.072 4.267 4.340 -0.001 0.000 0.198 164 Q C 1.681 177.531 176.000 -0.249 0.000 0.971 164 Q CA 1.338 57.039 55.803 -0.169 0.000 0.833 164 Q CB 0.062 28.703 28.738 -0.162 0.000 0.896 164 Q HN 0.047 nan 8.270 nan 0.000 0.434 165 R N 0.779 120.984 120.500 -0.492 0.000 2.359 165 R HA 0.090 4.430 4.340 -0.001 0.000 0.231 165 R C -0.637 175.412 176.300 -0.419 0.000 0.913 165 R CA 0.104 55.794 56.100 -0.682 0.000 1.075 165 R CB 0.200 29.583 30.300 -1.529 0.000 1.087 165 R HN 0.054 nan 8.270 nan 0.000 0.515 166 D N -1.126 119.164 120.400 -0.182 0.000 2.476 166 D HA 0.066 4.705 4.640 -0.001 0.000 0.251 166 D C 0.564 176.887 176.300 0.038 0.000 1.291 166 D CA -0.179 53.859 54.000 0.063 0.000 0.939 166 D CB 1.168 42.108 40.800 0.233 0.000 1.221 166 D HN -0.030 nan 8.370 nan 0.000 0.567 167 S N 2.318 118.043 115.700 0.041 0.000 2.440 167 S HA -0.173 4.296 4.470 -0.001 0.000 0.238 167 S C 1.942 176.568 174.600 0.044 0.000 1.010 167 S CA 0.833 59.053 58.200 0.034 0.000 0.972 167 S CB -0.171 63.051 63.200 0.036 0.000 0.774 167 S HN 0.444 nan 8.310 nan 0.000 0.501 168 A N 0.946 123.801 122.820 0.059 0.000 2.119 168 A HA 0.310 4.629 4.320 -0.001 0.000 0.217 168 A C 1.320 178.933 177.584 0.050 0.000 1.153 168 A CA 0.454 52.525 52.037 0.056 0.000 0.692 168 A CB -0.295 18.744 19.000 0.064 0.000 0.799 168 A HN 0.471 nan 8.150 nan 0.000 0.458 169 S N -1.481 114.250 115.700 0.051 0.000 2.608 169 S HA 0.708 5.177 4.470 -0.001 0.000 0.291 169 S C 0.186 174.801 174.600 0.025 0.000 1.146 169 S CA 0.033 58.259 58.200 0.042 0.000 1.043 169 S CB 1.661 64.894 63.200 0.055 0.000 1.037 169 S HN 1.129 nan 8.310 nan 0.000 0.520 170 G N -0.522 108.290 108.800 0.019 0.000 2.313 170 G HA2 0.565 4.525 3.960 -0.001 0.000 0.296 170 G HA3 0.565 4.525 3.960 -0.001 0.000 0.296 170 G C -0.319 174.586 174.900 0.009 0.000 1.356 170 G CA 0.349 45.455 45.100 0.011 0.000 0.833 170 G HN 1.488 nan 8.290 nan 0.000 0.552 171 G N -1.181 107.623 108.800 0.007 0.000 2.760 171 G HA2 0.296 4.255 3.960 -0.001 0.000 0.246 171 G HA3 0.296 4.255 3.960 -0.001 0.000 0.246 171 G C 0.250 175.149 174.900 -0.001 0.000 1.359 171 G CA 0.597 45.700 45.100 0.005 0.000 0.861 171 G HN 2.281 nan 8.290 nan 0.000 0.541 172 M N 0.961 120.559 119.600 -0.003 0.000 2.269 172 M HA 0.431 4.910 4.480 -0.001 0.000 0.350 172 M C 0.685 176.977 176.300 -0.014 0.000 1.429 172 M CA -0.549 54.746 55.300 -0.008 0.000 1.063 172 M CB 0.245 32.840 32.600 -0.008 0.000 1.841 172 M HN 0.976 nan 8.290 nan 0.000 0.455 173 I N 5.818 126.379 120.570 -0.016 0.000 2.472 173 I HA 0.390 4.559 4.170 -0.001 0.000 0.290 173 I C -1.287 174.814 176.117 -0.027 0.000 1.016 173 I CA -0.203 61.084 61.300 -0.020 0.000 1.348 173 I CB 0.729 38.718 38.000 -0.018 0.000 1.417 173 I HN 0.912 nan 8.210 nan 0.000 0.521 174 D N 6.580 126.958 120.400 -0.036 0.000 2.738 174 D HA 0.518 5.158 4.640 -0.001 0.000 0.237 174 D C -0.864 175.405 176.300 -0.052 0.000 1.123 174 D CA -0.546 53.428 54.000 -0.043 0.000 0.856 174 D CB 2.278 43.051 40.800 -0.045 0.000 1.552 174 D HN 0.354 nan 8.370 nan 0.000 0.480 175 V N -0.316 119.564 119.914 -0.057 0.000 3.001 175 V HA 0.949 5.068 4.120 -0.001 0.000 0.314 175 V C -1.492 174.537 176.094 -0.108 0.000 1.099 175 V CA -0.610 61.646 62.300 -0.073 0.000 0.989 175 V CB 1.566 33.352 31.823 -0.062 0.000 1.040 175 V HN 1.182 nan 8.190 nan 0.000 0.434 176 A N 3.831 126.555 122.820 -0.160 0.000 2.455 176 A HA 0.798 5.117 4.320 -0.001 0.000 0.300 176 A C -1.314 176.105 177.584 -0.276 0.000 1.040 176 A CA -0.155 51.706 52.037 -0.293 0.000 0.697 176 A CB 1.838 20.527 19.000 -0.518 0.000 1.265 176 A HN 1.845 nan 8.150 nan 0.000 0.407 177 V N 4.325 124.086 119.914 -0.256 0.000 2.555 177 V HA 0.817 4.936 4.120 -0.001 0.000 0.302 177 V C -0.663 175.326 176.094 -0.176 0.000 1.038 177 V CA -0.701 61.500 62.300 -0.164 0.000 0.887 177 V CB 1.363 33.131 31.823 -0.091 0.000 0.991 177 V HN 1.111 nan 8.190 nan 0.000 0.434 178 I N 5.416 125.932 120.570 -0.091 0.000 2.418 178 I HA 0.721 4.890 4.170 -0.001 0.000 0.287 178 I C -0.746 175.403 176.117 0.053 0.000 1.008 178 I CA 0.051 61.353 61.300 0.005 0.000 1.104 178 I CB 1.843 39.895 38.000 0.087 0.000 1.264 178 I HN 0.757 nan 8.210 nan 0.000 0.438 179 T N 4.313 118.914 114.554 0.079 0.000 2.916 179 T HA 0.401 4.750 4.350 -0.001 0.000 0.292 179 T C 0.686 175.434 174.700 0.079 0.000 1.055 179 T CA -0.559 61.574 62.100 0.054 0.000 1.009 179 T CB 2.096 70.982 68.868 0.030 0.000 1.118 179 T HN 0.811 nan 8.240 nan 0.000 0.497 180 R N 1.680 122.169 120.500 -0.019 0.000 2.148 180 R HA 0.104 4.444 4.340 -0.001 0.000 0.223 180 R C 2.032 178.330 176.300 -0.003 0.000 1.088 180 R CA 1.776 57.799 56.100 -0.129 0.000 0.985 180 R CB -0.403 29.781 30.300 -0.193 0.000 0.880 180 R HN 0.598 nan 8.270 nan 0.000 0.451 181 K N 0.483 120.900 120.400 0.028 0.000 1.985 181 K HA -0.097 4.223 4.320 -0.001 0.000 0.210 181 K C 0.909 177.566 176.600 0.095 0.000 1.047 181 K CA 2.336 58.652 56.287 0.048 0.000 0.932 181 K CB -0.136 32.381 32.500 0.028 0.000 0.716 181 K HN 0.203 nan 8.250 nan 0.000 0.439 182 D N -0.872 119.590 120.400 0.103 0.000 2.392 182 D HA 0.164 4.803 4.640 -0.001 0.000 0.206 182 D C 0.935 177.332 176.300 0.161 0.000 1.046 182 D CA 0.851 54.916 54.000 0.108 0.000 0.865 182 D CB 0.724 41.563 40.800 0.065 0.000 0.969 182 D HN 0.444 nan 8.370 nan 0.000 0.509 183 G N 1.256 110.211 108.800 0.258 0.000 2.527 183 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.227 183 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.227 183 G C -0.831 174.213 174.900 0.240 0.000 1.291 183 G CA -0.449 44.851 45.100 0.333 0.000 0.904 183 G HN 0.237 nan 8.290 nan 0.000 0.577 184 Y N 0.822 121.159 120.300 0.062 0.000 2.486 184 Y HA 0.553 5.102 4.550 -0.001 0.000 0.348 184 Y C 0.402 176.315 175.900 0.023 0.000 1.000 184 Y CA -0.112 58.014 58.100 0.045 0.000 1.253 184 Y CB 0.930 39.402 38.460 0.020 0.000 1.140 184 Y HN 1.124 nan 8.280 nan 0.000 0.526 185 V N 7.642 127.480 119.914 -0.127 0.000 2.577 185 V HA 0.401 4.521 4.120 -0.001 0.000 0.303 185 V C -1.178 174.789 176.094 -0.211 0.000 1.042 185 V CA -0.606 61.660 62.300 -0.057 0.000 0.872 185 V CB 1.734 33.553 31.823 -0.007 0.000 0.998 185 V HN 0.843 nan 8.190 nan 0.000 0.423 186 Q N 4.361 124.110 119.800 -0.085 0.000 2.256 186 Q HA 0.509 4.848 4.340 -0.001 0.000 0.254 186 Q C -1.046 174.925 176.000 -0.048 0.000 0.916 186 Q CA -0.799 54.949 55.803 -0.092 0.000 0.932 186 Q CB 1.558 30.317 28.738 0.036 0.000 1.207 186 Q HN 0.786 nan 8.270 nan 0.000 0.426 187 L N 6.331 127.515 121.223 -0.064 0.000 2.456 187 L HA 0.226 4.565 4.340 -0.001 0.000 0.272 187 L C -2.049 174.807 176.870 -0.024 0.000 1.189 187 L CA -1.122 53.694 54.840 -0.040 0.000 0.846 187 L CB 0.116 42.148 42.059 -0.045 0.000 1.111 187 L HN 0.603 nan 8.230 nan 0.000 0.475 188 P HA 0.003 nan 4.420 nan 0.000 0.267 188 P C 0.919 178.212 177.300 -0.011 0.000 1.209 188 P CA 0.137 63.232 63.100 -0.009 0.000 0.763 188 P CB 0.649 32.346 31.700 -0.006 0.000 0.816 189 T N 2.970 117.518 114.554 -0.009 0.000 2.594 189 T HA -0.305 4.044 4.350 -0.001 0.000 0.266 189 T C 1.289 175.983 174.700 -0.010 0.000 1.070 189 T CA 2.632 64.726 62.100 -0.010 0.000 1.166 189 T CB -0.925 67.939 68.868 -0.007 0.000 0.862 189 T HN 0.637 nan 8.240 nan 0.000 0.436 190 D N 0.235 120.631 120.400 -0.007 0.000 2.103 190 D HA -0.240 4.399 4.640 -0.001 0.000 0.190 190 D C 2.288 178.582 176.300 -0.009 0.000 0.997 190 D CA 1.780 55.776 54.000 -0.007 0.000 0.833 190 D CB -0.898 39.899 40.800 -0.004 0.000 0.961 190 D HN 0.597 nan 8.370 nan 0.000 0.447 191 Q N -0.007 119.787 119.800 -0.010 0.000 2.152 191 Q HA -0.200 4.140 4.340 -0.001 0.000 0.206 191 Q C 2.281 178.272 176.000 -0.014 0.000 0.985 191 Q CA 1.442 57.238 55.803 -0.012 0.000 0.863 191 Q CB -0.144 28.586 28.738 -0.013 0.000 0.904 191 Q HN 0.524 nan 8.270 nan 0.000 0.422 192 I N 0.874 121.434 120.570 -0.016 0.000 2.163 192 I HA -0.290 3.880 4.170 -0.001 0.000 0.240 192 I C 2.398 178.506 176.117 -0.015 0.000 1.081 192 I CA 1.682 62.971 61.300 -0.018 0.000 1.353 192 I CB -0.446 37.542 38.000 -0.021 0.000 1.054 192 I HN 0.365 nan 8.210 nan 0.000 0.407 193 E N 0.349 120.541 120.200 -0.013 0.000 2.267 193 E HA -0.234 4.115 4.350 -0.001 0.000 0.197 193 E C 2.083 178.676 176.600 -0.010 0.000 0.998 193 E CA 1.498 57.892 56.400 -0.011 0.000 0.830 193 E CB -0.315 29.379 29.700 -0.009 0.000 0.751 193 E HN 0.351 nan 8.360 nan 0.000 0.491 194 S N 0.941 116.635 115.700 -0.010 0.000 2.343 194 S HA -0.142 4.327 4.470 -0.001 0.000 0.219 194 S C 2.123 176.716 174.600 -0.011 0.000 1.033 194 S CA 1.084 59.278 58.200 -0.010 0.000 1.014 194 S CB -0.179 63.015 63.200 -0.009 0.000 0.915 194 S HN 0.279 nan 8.310 nan 0.000 0.435 195 R N 0.277 120.769 120.500 -0.013 0.000 2.105 195 R HA -0.059 4.281 4.340 -0.001 0.000 0.239 195 R C 2.299 178.591 176.300 -0.013 0.000 1.135 195 R CA 1.718 57.809 56.100 -0.014 0.000 0.967 195 R CB -0.640 29.650 30.300 -0.016 0.000 0.861 195 R HN 0.512 nan 8.270 nan 0.000 0.442 196 I N 0.220 120.782 120.570 -0.013 0.000 2.091 196 I HA -0.374 3.795 4.170 -0.001 0.000 0.239 196 I C 2.836 178.946 176.117 -0.012 0.000 1.061 196 I CA 1.513 62.806 61.300 -0.013 0.000 1.317 196 I CB -0.439 37.553 38.000 -0.013 0.000 1.031 196 I HN 0.216 nan 8.210 nan 0.000 0.401 197 R N 1.762 122.256 120.500 -0.010 0.000 2.094 197 R HA -0.278 4.061 4.340 -0.001 0.000 0.239 197 R C 2.396 178.690 176.300 -0.009 0.000 1.137 197 R CA 2.378 58.473 56.100 -0.009 0.000 0.943 197 R CB -0.380 29.916 30.300 -0.008 0.000 0.850 197 R HN 0.305 nan 8.270 nan 0.000 0.433 198 K N 0.728 121.123 120.400 -0.010 0.000 2.020 198 K HA -0.177 4.142 4.320 -0.001 0.000 0.212 198 K C 2.042 178.636 176.600 -0.010 0.000 1.050 198 K CA 1.980 58.261 56.287 -0.010 0.000 0.929 198 K CB -0.328 32.166 32.500 -0.010 0.000 0.714 198 K HN 0.332 nan 8.250 nan 0.000 0.443 199 L N 0.227 121.443 121.223 -0.011 0.000 2.549 199 L HA -0.001 4.338 4.340 -0.001 0.000 0.229 199 L C 1.290 178.154 176.870 -0.011 0.000 1.158 199 L CA 0.769 55.602 54.840 -0.012 0.000 0.842 199 L CB -0.397 41.654 42.059 -0.013 0.000 0.952 199 L HN 0.736 nan 8.230 nan 0.000 0.452 200 G N -0.580 108.214 108.800 -0.011 0.000 2.143 200 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.248 200 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.248 200 G C 0.145 175.038 174.900 -0.012 0.000 0.991 200 G CA 0.000 45.094 45.100 -0.010 0.000 0.689 200 G HN 0.110 nan 8.290 nan 0.000 0.522 201 L N -0.421 120.795 121.223 -0.012 0.000 2.682 201 L HA 0.828 5.167 4.340 -0.001 0.000 0.209 201 L C 1.072 177.933 176.870 -0.014 0.000 1.195 201 L CA -0.569 54.262 54.840 -0.014 0.000 0.869 201 L CB 0.439 42.489 42.059 -0.015 0.000 1.599 201 L HN 0.361 nan 8.230 nan 0.000 0.518 202 I N -0.245 120.315 120.570 -0.016 0.000 2.827 202 I HA 0.504 4.674 4.170 -0.001 0.000 0.298 202 I C -1.328 174.780 176.117 -0.014 0.000 1.235 202 I CA -0.654 60.637 61.300 -0.015 0.000 1.021 202 I CB 1.632 39.623 38.000 -0.016 0.000 1.259 202 I HN 0.518 nan 8.210 nan 0.000 0.427 203 L N 0.000 121.216 121.223 -0.011 0.000 2.949 203 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 203 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 203 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502