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 1vh1_1_A DATA FIRST_RESID 2 DATA SEQUENCE SFVVIIPARY ASTXXPGKPL VDINGKPXIV HVLERARESG AERIIVATDH DATA SEQUENCE EDVARAVEAA GGEVCXTRXX XXXGTERLAE VVEKCAFSDD TVIVNVQGDE DATA SEQUENCE PXIPATIIRQ VADNLAQRQV GXATLAVPIH NAEEAFNPNA VKVVLDAEGY DATA SEQUENCE ALYFSRATIP WDRDRFAEGL ETVGDNFLRH LGIYGYRAGF IRRYVNWQPS DATA SEQUENCE PLEHIEXLEQ LRVLWYGEKI HVAVAQEVPG TGVDTPEDLE RVRAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.705 174.600 0.175 0.000 1.055 2 S CA 0.000 58.252 58.200 0.086 0.000 1.107 2 S CB 0.000 63.225 63.200 0.041 0.000 0.593 3 F N -0.500 119.433 119.950 -0.028 0.000 2.645 3 F HA 0.943 5.470 4.527 -0.000 0.000 0.310 3 F C -1.718 174.041 175.800 -0.068 0.000 1.102 3 F CA -1.265 56.704 58.000 -0.052 0.000 0.952 3 F CB 0.915 39.889 39.000 -0.044 0.000 1.326 3 F HN 0.427 nan 8.300 nan 0.000 0.456 4 V N 2.214 122.123 119.914 -0.009 0.000 2.715 4 V HA 0.670 4.790 4.120 -0.000 0.000 0.310 4 V C -0.852 175.265 176.094 0.040 0.000 1.054 4 V CA -0.923 61.292 62.300 -0.141 0.000 0.928 4 V CB 1.944 33.558 31.823 -0.348 0.000 1.007 4 V HN 0.763 nan 8.190 nan 0.000 0.437 5 V N 5.420 125.341 119.914 0.012 0.000 2.409 5 V HA 0.515 4.635 4.120 -0.000 0.000 0.291 5 V C -0.372 175.767 176.094 0.075 0.000 1.020 5 V CA -0.338 62.019 62.300 0.096 0.000 0.848 5 V CB 1.663 33.555 31.823 0.114 0.000 0.990 5 V HN 0.640 nan 8.190 nan 0.000 0.430 6 I N 6.216 126.842 120.570 0.095 0.000 2.362 6 I HA 0.484 4.654 4.170 -0.000 0.000 0.289 6 I C -0.556 175.622 176.117 0.100 0.000 0.994 6 I CA -0.372 60.991 61.300 0.105 0.000 1.158 6 I CB 1.756 39.831 38.000 0.125 0.000 1.315 6 I HN 0.425 nan 8.210 nan 0.000 0.451 7 I N 8.555 129.179 120.570 0.090 0.000 2.330 7 I HA 0.294 4.464 4.170 -0.000 0.000 0.286 7 I C -2.382 173.786 176.117 0.085 0.000 1.025 7 I CA -1.921 59.429 61.300 0.083 0.000 1.197 7 I CB 1.239 39.282 38.000 0.073 0.000 1.358 7 I HN 0.216 nan 8.210 nan 0.000 0.467 8 P HA 0.170 nan 4.420 nan 0.000 0.281 8 P C -0.579 176.774 177.300 0.088 0.000 1.286 8 P CA -0.301 62.852 63.100 0.088 0.000 0.772 8 P CB 1.016 32.769 31.700 0.088 0.000 0.862 9 A N 3.145 126.023 122.820 0.097 0.000 2.391 9 A HA 0.585 4.905 4.320 -0.000 0.000 0.316 9 A C 0.937 178.600 177.584 0.132 0.000 1.381 9 A CA -0.439 51.660 52.037 0.105 0.000 0.998 9 A CB -0.402 18.665 19.000 0.112 0.000 1.147 9 A HN 0.572 nan 8.150 nan 0.000 0.545 10 R N 0.686 121.252 120.500 0.111 0.000 2.726 10 R HA 0.507 4.847 4.340 -0.000 0.000 0.272 10 R C 0.098 176.503 176.300 0.175 0.000 1.097 10 R CA 0.850 57.029 56.100 0.132 0.000 1.198 10 R CB -0.109 30.246 30.300 0.092 0.000 1.114 10 R HN 0.973 nan 8.270 nan 0.000 0.550 11 Y N -0.748 119.557 120.300 0.009 0.000 2.460 11 Y HA 0.475 5.025 4.550 -0.000 0.000 0.276 11 Y C 1.377 177.273 175.900 -0.006 0.000 1.119 11 Y CA 0.508 58.591 58.100 -0.029 0.000 1.181 11 Y CB 0.574 38.993 38.460 -0.067 0.000 1.304 11 Y HN 0.952 nan 8.280 nan 0.000 0.536 12 A N 1.203 124.127 122.820 0.175 0.000 2.566 12 A HA 0.408 4.728 4.320 -0.000 0.000 0.245 12 A C 0.307 177.919 177.584 0.047 0.000 1.056 12 A CA 1.475 53.576 52.037 0.108 0.000 0.757 12 A CB -0.366 18.689 19.000 0.090 0.000 0.979 12 A HN 0.296 nan 8.150 nan 0.000 0.508 13 S N 1.856 117.573 115.700 0.029 0.000 2.606 13 S HA 0.434 4.904 4.470 -0.000 0.000 0.290 13 S C -0.010 174.590 174.600 -0.001 0.000 1.103 13 S CA -0.100 58.100 58.200 0.000 0.000 0.870 13 S CB 0.254 63.432 63.200 -0.036 0.000 1.077 13 S HN 1.011 nan 8.310 nan 0.000 0.448 18 G N 1.378 109.965 108.800 -0.354 0.000 2.333 18 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.296 18 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.296 18 G C 0.975 175.602 174.900 -0.454 0.000 1.059 18 G CA 1.245 46.045 45.100 -0.501 0.000 1.050 18 G HN 0.932 nan 8.290 nan 0.000 0.508 19 K N 0.162 120.251 120.400 -0.519 0.000 1.987 19 K HA 0.010 4.330 4.320 -0.000 0.000 0.216 19 K C 0.695 177.182 176.600 -0.189 0.000 1.051 19 K CA 2.333 58.446 56.287 -0.290 0.000 0.942 19 K CB -1.922 30.442 32.500 -0.227 0.000 0.722 19 K HN 0.512 nan 8.250 nan 0.000 0.444 20 P HA -0.144 nan 4.420 nan 0.000 0.217 20 P C 1.055 178.345 177.300 -0.017 0.000 1.151 20 P CA 1.033 64.112 63.100 -0.034 0.000 0.849 20 P CB -0.015 31.713 31.700 0.047 0.000 0.787 21 L N -2.039 119.159 121.223 -0.042 0.000 2.592 21 L HA 0.076 4.416 4.340 -0.000 0.000 0.227 21 L C 0.640 177.497 176.870 -0.020 0.000 1.127 21 L CA -0.319 54.513 54.840 -0.013 0.000 0.884 21 L CB -0.150 41.911 42.059 0.004 0.000 1.065 21 L HN -0.211 nan 8.230 nan 0.000 0.457 22 V N 1.801 121.689 119.914 -0.043 0.000 2.644 22 V HA -0.147 3.973 4.120 -0.000 0.000 0.305 22 V C 0.622 176.719 176.094 0.005 0.000 1.053 22 V CA 0.421 62.703 62.300 -0.031 0.000 1.186 22 V CB 0.534 32.327 31.823 -0.050 0.000 0.895 22 V HN 0.240 nan 8.190 nan 0.000 0.490 23 D N 5.449 125.855 120.400 0.010 0.000 2.382 23 D HA 0.197 4.837 4.640 -0.000 0.000 0.245 23 D C -0.419 175.909 176.300 0.047 0.000 1.120 23 D CA -0.124 53.896 54.000 0.033 0.000 0.890 23 D CB 0.832 41.645 40.800 0.022 0.000 1.201 23 D HN 0.447 nan 8.370 nan 0.000 0.433 24 I N 3.053 123.683 120.570 0.100 0.000 2.641 24 I HA 0.066 4.236 4.170 -0.000 0.000 0.275 24 I C -0.433 175.783 176.117 0.165 0.000 1.129 24 I CA -0.620 60.735 61.300 0.092 0.000 1.094 24 I CB 0.464 38.476 38.000 0.020 0.000 1.232 24 I HN 0.361 nan 8.210 nan 0.000 0.503 25 N N 4.091 122.843 118.700 0.087 0.000 2.780 25 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 25 N C 0.796 176.353 175.510 0.078 0.000 1.102 25 N CA 1.422 54.520 53.050 0.080 0.000 0.697 25 N CB -1.174 37.366 38.487 0.088 0.000 1.028 25 N HN 1.053 nan 8.380 nan 0.000 0.554 26 G N -1.920 106.914 108.800 0.056 0.000 2.232 26 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.226 26 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.226 26 G C -0.132 174.770 174.900 0.003 0.000 0.996 26 G CA 0.447 45.563 45.100 0.026 0.000 0.626 26 G HN 0.536 nan 8.290 nan 0.000 0.509 27 K N 1.222 121.624 120.400 0.004 0.000 2.426 27 K HA 0.580 4.900 4.320 -0.000 0.000 0.251 27 K C -2.633 173.965 176.600 -0.003 0.000 0.941 27 K CA -2.090 54.153 56.287 -0.074 0.000 0.808 27 K CB 3.173 35.514 32.500 -0.266 0.000 1.265 27 K HN 0.024 nan 8.250 nan 0.000 0.432 31 V N 1.715 121.639 119.914 0.016 0.000 2.719 31 V HA -0.134 3.986 4.120 -0.000 0.000 0.252 31 V C 2.345 178.413 176.094 -0.043 0.000 1.065 31 V CA 1.940 64.219 62.300 -0.035 0.000 1.086 31 V CB -0.876 30.894 31.823 -0.088 0.000 0.700 31 V HN 0.413 nan 8.190 nan 0.000 0.467 32 H N -0.186 118.889 119.070 0.009 0.000 2.389 32 H HA -0.065 4.491 4.556 -0.000 0.000 0.299 32 H C 2.333 177.668 175.328 0.012 0.000 1.081 32 H CA 1.826 57.879 56.048 0.008 0.000 1.345 32 H CB -0.010 29.754 29.762 0.004 0.000 1.393 32 H HN 0.330 nan 8.280 nan 0.000 0.520 33 V N 1.274 121.270 119.914 0.138 0.000 2.515 33 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 33 V C 2.637 178.770 176.094 0.066 0.000 1.058 33 V CA 1.117 63.468 62.300 0.086 0.000 1.064 33 V CB -0.653 31.212 31.823 0.070 0.000 0.675 33 V HN 0.175 nan 8.190 nan 0.000 0.461 34 L N 0.521 121.776 121.223 0.053 0.000 2.017 34 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 34 L C 2.408 179.296 176.870 0.030 0.000 1.073 34 L CA 1.971 56.832 54.840 0.035 0.000 0.745 34 L CB -0.733 41.338 42.059 0.020 0.000 0.894 34 L HN 0.325 nan 8.230 nan 0.000 0.432 35 E N -0.739 119.477 120.200 0.028 0.000 2.058 35 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 35 E C 2.272 178.898 176.600 0.043 0.000 0.997 35 E CA 1.211 57.628 56.400 0.028 0.000 0.801 35 E CB -0.098 29.619 29.700 0.028 0.000 0.746 35 E HN 0.290 nan 8.360 nan 0.000 0.450 36 R N 0.546 121.081 120.500 0.060 0.000 2.083 36 R HA -0.105 4.235 4.340 -0.000 0.000 0.237 36 R C 2.119 178.453 176.300 0.057 0.000 1.137 36 R CA 1.524 57.658 56.100 0.057 0.000 0.951 36 R CB -0.993 29.341 30.300 0.057 0.000 0.851 36 R HN 0.208 nan 8.270 nan 0.000 0.434 37 A N 0.314 123.168 122.820 0.057 0.000 1.972 37 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 37 A C 2.114 179.721 177.584 0.038 0.000 1.169 37 A CA 1.552 53.627 52.037 0.064 0.000 0.635 37 A CB -0.353 18.681 19.000 0.057 0.000 0.810 37 A HN 0.245 nan 8.150 nan 0.000 0.446 38 R N -0.328 120.184 120.500 0.020 0.000 2.075 38 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 38 R C 2.028 178.337 176.300 0.014 0.000 1.126 38 R CA 1.446 57.546 56.100 0.000 0.000 0.963 38 R CB -0.293 30.007 30.300 -0.000 0.000 0.858 38 R HN 0.669 nan 8.270 nan 0.000 0.435 39 E N 0.323 120.542 120.200 0.031 0.000 2.209 39 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 39 E C 1.885 178.520 176.600 0.058 0.000 0.993 39 E CA 1.539 57.962 56.400 0.038 0.000 0.819 39 E CB -0.078 29.645 29.700 0.039 0.000 0.745 39 E HN 0.309 nan 8.360 nan 0.000 0.477 40 S N -0.613 115.140 115.700 0.089 0.000 2.481 40 S HA 0.029 4.499 4.470 -0.000 0.000 0.231 40 S C 1.654 176.376 174.600 0.203 0.000 0.996 40 S CA 0.832 59.130 58.200 0.165 0.000 0.942 40 S CB 0.213 63.566 63.200 0.255 0.000 0.768 40 S HN 0.400 nan 8.310 nan 0.000 0.520 41 G N 0.409 109.255 108.800 0.077 0.000 2.176 41 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.232 41 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.232 41 G C 0.261 175.024 174.900 -0.228 0.000 0.986 41 G CA -0.029 45.075 45.100 0.007 0.000 0.643 41 G HN 1.335 nan 8.290 nan 0.000 0.522 42 A N 0.730 123.277 122.820 -0.454 0.000 2.531 42 A HA 0.498 4.818 4.320 -0.000 0.000 0.236 42 A C 1.305 178.611 177.584 -0.463 0.000 1.062 42 A CA 1.276 52.723 52.037 -0.983 0.000 0.760 42 A CB 0.190 18.756 19.000 -0.724 0.000 0.995 42 A HN 1.133 nan 8.150 nan 0.000 0.501 43 E N 1.164 121.108 120.200 -0.428 0.000 2.478 43 E HA 0.067 4.417 4.350 -0.000 0.000 0.194 43 E C 0.494 177.018 176.600 -0.126 0.000 1.045 43 E CA 0.358 56.638 56.400 -0.201 0.000 0.868 43 E CB 0.156 29.771 29.700 -0.142 0.000 0.885 43 E HN 0.579 nan 8.360 nan 0.000 0.505 44 R N 0.411 120.822 120.500 -0.149 0.000 2.678 44 R HA 0.337 4.677 4.340 -0.000 0.000 0.267 44 R C -2.124 174.147 176.300 -0.048 0.000 1.173 44 R CA -0.427 55.643 56.100 -0.050 0.000 1.061 44 R CB 0.951 31.266 30.300 0.026 0.000 1.262 44 R HN 0.041 nan 8.270 nan 0.000 0.427 45 I N 6.025 126.588 120.570 -0.011 0.000 2.362 45 I HA 0.430 4.600 4.170 -0.000 0.000 0.289 45 I C -0.497 175.651 176.117 0.051 0.000 0.994 45 I CA -0.301 61.007 61.300 0.013 0.000 1.158 45 I CB 1.808 39.813 38.000 0.009 0.000 1.315 45 I HN 0.477 nan 8.210 nan 0.000 0.451 46 I N 6.454 127.071 120.570 0.078 0.000 2.406 46 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 46 I C -0.583 175.585 176.117 0.084 0.000 0.999 46 I CA -0.859 60.496 61.300 0.093 0.000 1.124 46 I CB 1.888 39.975 38.000 0.145 0.000 1.289 46 I HN 0.129 nan 8.210 nan 0.000 0.441 47 V N 5.838 125.795 119.914 0.071 0.000 2.383 47 V HA 0.526 4.646 4.120 -0.000 0.000 0.275 47 V C 0.462 176.600 176.094 0.073 0.000 1.036 47 V CA -0.509 61.833 62.300 0.070 0.000 0.889 47 V CB 1.280 33.140 31.823 0.062 0.000 0.985 47 V HN 0.815 nan 8.190 nan 0.000 0.459 48 A N 4.193 127.061 122.820 0.079 0.000 2.269 48 A HA 0.737 5.057 4.320 -0.000 0.000 0.302 48 A C 0.088 177.719 177.584 0.078 0.000 1.266 48 A CA -0.177 51.905 52.037 0.075 0.000 0.894 48 A CB 0.923 19.970 19.000 0.077 0.000 1.147 48 A HN 0.768 nan 8.150 nan 0.000 0.537 49 T N 0.259 114.856 114.554 0.072 0.000 2.843 49 T HA 0.488 4.838 4.350 -0.000 0.000 0.302 49 T C -0.231 174.504 174.700 0.059 0.000 1.232 49 T CA 0.116 62.270 62.100 0.089 0.000 1.009 49 T CB 1.467 70.400 68.868 0.108 0.000 1.254 49 T HN 0.676 nan 8.240 nan 0.000 0.504 50 D N -0.225 120.212 120.400 0.062 0.000 2.454 50 D HA 0.139 4.779 4.640 -0.000 0.000 0.219 50 D C 0.118 176.350 176.300 -0.114 0.000 1.081 50 D CA 0.369 54.342 54.000 -0.045 0.000 0.867 50 D CB -0.301 40.432 40.800 -0.111 0.000 1.054 50 D HN 0.505 nan 8.370 nan 0.000 0.500 51 H N 1.235 120.259 119.070 -0.077 0.000 2.620 51 H HA 0.280 4.836 4.556 -0.000 0.000 0.313 51 H C 0.954 176.269 175.328 -0.022 0.000 1.075 51 H CA -0.071 55.927 56.048 -0.083 0.000 1.397 51 H CB 1.397 31.073 29.762 -0.144 0.000 1.446 51 H HN 0.014 nan 8.280 nan 0.000 0.493 52 E N 2.244 122.486 120.200 0.069 0.000 2.204 52 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 52 E C 0.954 177.594 176.600 0.068 0.000 0.989 52 E CA 1.134 57.564 56.400 0.050 0.000 0.824 52 E CB 0.219 29.931 29.700 0.019 0.000 0.756 52 E HN 0.749 nan 8.360 nan 0.000 0.477 53 D N 0.958 121.414 120.400 0.094 0.000 2.183 53 D HA -0.105 4.535 4.640 -0.000 0.000 0.203 53 D C 1.998 178.349 176.300 0.085 0.000 0.969 53 D CA 0.519 54.569 54.000 0.083 0.000 0.842 53 D CB -0.474 40.380 40.800 0.091 0.000 0.957 53 D HN 0.056 nan 8.370 nan 0.000 0.484 54 V N 1.402 121.385 119.914 0.115 0.000 2.358 54 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 54 V C 2.866 179.005 176.094 0.076 0.000 1.047 54 V CA 1.699 64.062 62.300 0.105 0.000 1.035 54 V CB -0.911 30.995 31.823 0.139 0.000 0.658 54 V HN 0.365 nan 8.190 nan 0.000 0.452 55 A N -0.040 122.823 122.820 0.072 0.000 1.908 55 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 55 A C 2.382 179.989 177.584 0.038 0.000 1.181 55 A CA 1.897 53.964 52.037 0.051 0.000 0.627 55 A CB -0.485 18.541 19.000 0.042 0.000 0.818 55 A HN 0.509 nan 8.150 nan 0.000 0.445 56 R N -0.828 119.695 120.500 0.037 0.000 2.115 56 R HA 0.020 4.360 4.340 -0.000 0.000 0.226 56 R C 2.456 178.770 176.300 0.023 0.000 1.100 56 R CA 0.968 57.084 56.100 0.027 0.000 0.980 56 R CB -0.369 29.946 30.300 0.026 0.000 0.875 56 R HN 0.518 nan 8.270 nan 0.000 0.445 57 A N 0.686 123.523 122.820 0.029 0.000 1.898 57 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 57 A C 2.297 179.889 177.584 0.014 0.000 1.181 57 A CA 1.197 53.245 52.037 0.019 0.000 0.620 57 A CB -0.404 18.610 19.000 0.022 0.000 0.819 57 A HN 0.093 nan 8.150 nan 0.000 0.442 58 V N 0.043 119.971 119.914 0.023 0.000 2.307 58 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 58 V C 2.397 178.499 176.094 0.013 0.000 1.045 58 V CA 2.313 64.624 62.300 0.019 0.000 1.024 58 V CB -0.878 30.963 31.823 0.031 0.000 0.651 58 V HN 0.646 nan 8.190 nan 0.000 0.449 59 E N 0.466 120.675 120.200 0.015 0.000 2.077 59 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 59 E C 2.290 178.893 176.600 0.005 0.000 0.989 59 E CA 1.370 57.776 56.400 0.010 0.000 0.800 59 E CB -0.404 29.303 29.700 0.011 0.000 0.746 59 E HN 0.592 nan 8.360 nan 0.000 0.452 60 A N 1.176 123.998 122.820 0.004 0.000 1.972 60 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 60 A C 2.263 179.843 177.584 -0.006 0.000 1.169 60 A CA 1.514 53.551 52.037 -0.001 0.000 0.635 60 A CB -0.443 18.557 19.000 -0.000 0.000 0.810 60 A HN 0.277 nan 8.150 nan 0.000 0.446 61 A N -1.877 120.938 122.820 -0.009 0.000 2.238 61 A HA 0.407 4.727 4.320 -0.000 0.000 0.208 61 A C 1.768 179.346 177.584 -0.011 0.000 1.177 61 A CA 1.191 53.218 52.037 -0.016 0.000 0.804 61 A CB -0.900 18.086 19.000 -0.023 0.000 0.823 61 A HN 1.870 nan 8.150 nan 0.000 0.482 62 G N -1.954 106.843 108.800 -0.005 0.000 2.141 62 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.242 62 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.242 62 G C 0.707 175.608 174.900 0.001 0.000 0.982 62 G CA 0.350 45.449 45.100 -0.003 0.000 0.662 62 G HN 1.324 nan 8.290 nan 0.000 0.527 63 G N -0.808 107.995 108.800 0.004 0.000 2.588 63 G HA2 0.567 4.527 3.960 -0.000 0.000 0.281 63 G HA3 0.567 4.527 3.960 -0.000 0.000 0.281 63 G C -0.207 174.703 174.900 0.016 0.000 1.236 63 G CA 0.308 45.415 45.100 0.011 0.000 0.969 63 G HN 0.542 nan 8.290 nan 0.000 0.504 64 E N -1.563 118.651 120.200 0.024 0.000 2.221 64 E HA 0.573 4.923 4.350 -0.000 0.000 0.268 64 E C -1.247 175.376 176.600 0.037 0.000 0.933 64 E CA -0.668 55.749 56.400 0.028 0.000 0.809 64 E CB 2.058 31.778 29.700 0.034 0.000 1.190 64 E HN 0.187 nan 8.360 nan 0.000 0.406 65 V N 2.868 122.802 119.914 0.033 0.000 2.841 65 V HA 0.411 4.531 4.120 -0.000 0.000 0.310 65 V C -0.454 175.659 176.094 0.031 0.000 1.090 65 V CA -0.888 61.434 62.300 0.037 0.000 0.930 65 V CB 1.447 33.289 31.823 0.032 0.000 1.014 65 V HN 0.947 nan 8.190 nan 0.000 0.425 76 T N 0.494 115.075 114.554 0.046 0.000 3.037 76 T HA 0.287 4.637 4.350 -0.000 0.000 0.251 76 T C 2.338 177.052 174.700 0.023 0.000 1.079 76 T CA 1.765 63.876 62.100 0.018 0.000 1.067 76 T CB 0.416 69.268 68.868 -0.026 0.000 0.948 76 T HN 0.492 nan 8.240 nan 0.000 0.496 77 E N 2.003 122.228 120.200 0.043 0.000 2.152 77 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 77 E C 2.065 178.679 176.600 0.023 0.000 0.983 77 E CA 0.774 57.192 56.400 0.030 0.000 0.818 77 E CB -0.478 29.241 29.700 0.031 0.000 0.758 77 E HN 0.366 nan 8.360 nan 0.000 0.467 78 R N -0.929 119.591 120.500 0.034 0.000 2.096 78 R HA -0.105 4.235 4.340 -0.000 0.000 0.240 78 R C 2.482 178.809 176.300 0.045 0.000 1.139 78 R CA 1.665 57.788 56.100 0.040 0.000 0.952 78 R CB -0.554 29.778 30.300 0.053 0.000 0.854 78 R HN 0.423 nan 8.270 nan 0.000 0.436 79 L N 0.255 121.505 121.223 0.045 0.000 2.012 79 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 79 L C 2.438 179.331 176.870 0.038 0.000 1.073 79 L CA 2.007 56.880 54.840 0.054 0.000 0.748 79 L CB -0.540 41.550 42.059 0.050 0.000 0.891 79 L HN 0.197 nan 8.230 nan 0.000 0.431 80 A N -0.883 121.937 122.820 -0.001 0.000 1.972 80 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 80 A C 2.318 179.907 177.584 0.009 0.000 1.169 80 A CA 1.781 53.810 52.037 -0.014 0.000 0.635 80 A CB -0.874 18.100 19.000 -0.043 0.000 0.810 80 A HN 0.477 nan 8.150 nan 0.000 0.446 81 E N -0.624 119.585 120.200 0.015 0.000 2.152 81 E HA 0.019 4.369 4.350 -0.000 0.000 0.192 81 E C 1.952 178.565 176.600 0.022 0.000 0.983 81 E CA 1.383 57.790 56.400 0.011 0.000 0.818 81 E CB -0.966 28.739 29.700 0.009 0.000 0.758 81 E HN 0.415 nan 8.360 nan 0.000 0.467 82 V N 0.911 120.857 119.914 0.054 0.000 2.453 82 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 82 V C 2.869 179.037 176.094 0.123 0.000 1.048 82 V CA 1.702 64.053 62.300 0.085 0.000 1.049 82 V CB 0.214 32.117 31.823 0.133 0.000 0.672 82 V HN 0.640 nan 8.190 nan 0.000 0.457 83 V N -0.315 119.703 119.914 0.174 0.000 2.548 83 V HA -0.173 3.947 4.120 -0.000 0.000 0.249 83 V C 2.308 178.444 176.094 0.070 0.000 1.055 83 V CA 2.449 64.914 62.300 0.275 0.000 1.065 83 V CB -0.271 31.712 31.823 0.266 0.000 0.681 83 V HN 0.571 nan 8.190 nan 0.000 0.462 84 E N 1.349 121.562 120.200 0.022 0.000 2.007 84 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 84 E C 2.272 178.838 176.600 -0.057 0.000 0.999 84 E CA 2.093 58.481 56.400 -0.020 0.000 0.811 84 E CB -0.516 29.173 29.700 -0.018 0.000 0.762 84 E HN 0.621 nan 8.360 nan 0.000 0.450 85 K N -0.860 119.507 120.400 -0.056 0.000 2.152 85 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 85 K C 1.842 178.353 176.600 -0.148 0.000 1.048 85 K CA 1.264 57.505 56.287 -0.078 0.000 0.933 85 K CB -0.139 32.330 32.500 -0.051 0.000 0.721 85 K HN 0.272 nan 8.250 nan 0.000 0.447 86 C N 0.082 119.230 119.300 -0.253 0.000 2.697 86 C HA 0.339 4.799 4.460 -0.000 0.000 0.267 86 C C 0.777 175.442 174.990 -0.542 0.000 1.278 86 C CA -0.262 58.455 59.018 -0.503 0.000 1.708 86 C CB -0.732 26.442 27.740 -0.943 0.000 1.860 86 C HN 0.512 nan 8.230 nan 0.000 0.589 87 A N 0.350 122.992 122.820 -0.298 0.000 2.560 87 A HA -0.253 4.067 4.320 -0.000 0.000 0.299 87 A C 0.091 177.579 177.584 -0.160 0.000 1.484 87 A CA 0.468 52.402 52.037 -0.173 0.000 0.749 87 A CB -2.380 16.541 19.000 -0.133 0.000 1.072 87 A HN 0.632 nan 8.150 nan 0.000 0.426 88 F N 0.630 120.583 119.950 0.005 0.000 2.471 88 F HA 0.284 4.811 4.527 -0.000 0.000 0.353 88 F C 1.524 177.332 175.800 0.013 0.000 1.113 88 F CA 0.733 58.741 58.000 0.014 0.000 1.262 88 F CB 0.802 39.817 39.000 0.025 0.000 1.146 88 F HN 0.360 nan 8.300 nan 0.000 0.578 89 S N 1.903 117.752 115.700 0.248 0.000 2.559 89 S HA -0.110 4.360 4.470 -0.000 0.000 0.282 89 S C 0.861 175.537 174.600 0.126 0.000 1.336 89 S CA -0.527 57.758 58.200 0.141 0.000 1.037 89 S CB 0.418 63.691 63.200 0.121 0.000 0.853 89 S HN 0.585 nan 8.310 nan 0.000 0.523 90 D N 1.762 122.213 120.400 0.084 0.000 2.123 90 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 90 D C 1.539 177.884 176.300 0.075 0.000 0.992 90 D CA 1.460 55.502 54.000 0.070 0.000 0.833 90 D CB -0.264 40.567 40.800 0.051 0.000 0.954 90 D HN 0.732 nan 8.370 nan 0.000 0.455 91 D N -0.284 120.157 120.400 0.069 0.000 2.378 91 D HA -0.075 4.565 4.640 -0.000 0.000 0.227 91 D C 0.008 176.344 176.300 0.059 0.000 1.012 91 D CA 0.233 54.270 54.000 0.062 0.000 0.905 91 D CB -0.992 39.840 40.800 0.053 0.000 0.895 91 D HN -0.062 nan 8.370 nan 0.000 0.532 92 T N 1.447 116.037 114.554 0.060 0.000 2.829 92 T HA 0.150 4.500 4.350 -0.000 0.000 0.293 92 T C 0.325 175.030 174.700 0.008 0.000 0.970 92 T CA -0.470 61.642 62.100 0.019 0.000 1.168 92 T CB 1.328 70.180 68.868 -0.028 0.000 0.911 92 T HN 0.158 nan 8.240 nan 0.000 0.535 93 V N 5.963 125.894 119.914 0.029 0.000 2.488 93 V HA 0.550 4.670 4.120 -0.000 0.000 0.277 93 V C -0.316 175.814 176.094 0.060 0.000 1.046 93 V CA -0.424 61.913 62.300 0.061 0.000 0.986 93 V CB -0.023 31.838 31.823 0.064 0.000 0.989 93 V HN 0.762 nan 8.190 nan 0.000 0.475 94 I N 5.982 126.606 120.570 0.090 0.000 2.474 94 I HA 0.516 4.686 4.170 -0.000 0.000 0.294 94 I C -0.623 175.547 176.117 0.089 0.000 1.005 94 I CA -0.754 60.603 61.300 0.095 0.000 1.113 94 I CB 2.217 40.299 38.000 0.137 0.000 1.289 94 I HN 0.423 nan 8.210 nan 0.000 0.436 95 V N 5.180 125.149 119.914 0.093 0.000 2.407 95 V HA 0.308 4.428 4.120 -0.000 0.000 0.291 95 V C -0.155 175.975 176.094 0.060 0.000 1.018 95 V CA -0.787 61.519 62.300 0.009 0.000 0.842 95 V CB 1.550 33.376 31.823 0.005 0.000 0.996 95 V HN 0.646 nan 8.190 nan 0.000 0.426 96 N N 4.613 123.334 118.700 0.035 0.000 2.401 96 N HA 0.302 5.042 4.740 -0.000 0.000 0.255 96 N C -0.869 174.689 175.510 0.081 0.000 1.110 96 N CA 0.150 53.264 53.050 0.107 0.000 0.949 96 N CB 1.325 39.917 38.487 0.174 0.000 1.110 96 N HN 0.408 nan 8.380 nan 0.000 0.490 97 V N 3.457 123.419 119.914 0.080 0.000 2.555 97 V HA 0.283 4.403 4.120 -0.000 0.000 0.302 97 V C -0.022 176.110 176.094 0.063 0.000 1.038 97 V CA -0.996 61.340 62.300 0.059 0.000 0.887 97 V CB 1.832 33.689 31.823 0.057 0.000 0.991 97 V HN 0.519 nan 8.190 nan 0.000 0.434 98 Q N 2.228 122.058 119.800 0.049 0.000 2.313 98 Q HA 0.184 4.524 4.340 -0.000 0.000 0.266 98 Q C 1.394 177.421 176.000 0.046 0.000 0.989 98 Q CA 0.541 56.374 55.803 0.049 0.000 0.890 98 Q CB 1.144 29.904 28.738 0.036 0.000 1.200 98 Q HN 0.984 nan 8.270 nan 0.000 0.396 99 G N 2.509 111.341 108.800 0.053 0.000 2.535 99 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 99 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 99 G C 0.297 175.219 174.900 0.037 0.000 1.122 99 G CA 0.814 45.945 45.100 0.051 0.000 0.769 99 G HN 0.663 nan 8.290 nan 0.000 0.549 100 D N -1.018 119.398 120.400 0.025 0.000 2.615 100 D HA 0.175 4.815 4.640 -0.000 0.000 0.236 100 D C 0.289 176.590 176.300 0.003 0.000 1.233 100 D CA -0.346 53.659 54.000 0.009 0.000 0.829 100 D CB 0.157 40.957 40.800 0.000 0.000 1.024 100 D HN 0.249 nan 8.370 nan 0.000 0.490 101 E N 1.244 121.450 120.200 0.009 0.000 3.037 101 E HA 0.234 4.584 4.350 -0.000 0.000 0.220 101 E C -2.425 174.178 176.600 0.004 0.000 1.142 101 E CA -1.888 54.511 56.400 -0.001 0.000 0.888 101 E CB 1.229 30.928 29.700 -0.002 0.000 1.329 101 E HN 0.189 nan 8.360 nan 0.000 0.409 105 P HA 0.055 nan 4.420 nan 0.000 0.260 105 P C 0.571 177.876 177.300 0.007 0.000 1.185 105 P CA 0.194 63.294 63.100 0.001 0.000 0.763 105 P CB 1.113 32.808 31.700 -0.008 0.000 0.776 106 A N 4.153 126.985 122.820 0.021 0.000 2.024 106 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 106 A C 2.044 179.643 177.584 0.025 0.000 1.164 106 A CA 2.199 54.258 52.037 0.036 0.000 0.643 106 A CB -1.604 17.426 19.000 0.050 0.000 0.806 106 A HN 0.613 nan 8.150 nan 0.000 0.451 107 T N -0.127 114.432 114.554 0.009 0.000 2.759 107 T HA -0.214 4.136 4.350 -0.000 0.000 0.269 107 T C 1.805 176.489 174.700 -0.027 0.000 1.042 107 T CA 1.582 63.680 62.100 -0.004 0.000 1.140 107 T CB -0.873 67.990 68.868 -0.008 0.000 0.864 107 T HN 0.818 nan 8.240 nan 0.000 0.455 108 I N -0.888 119.663 120.570 -0.031 0.000 2.617 108 I HA 0.115 4.285 4.170 -0.000 0.000 0.256 108 I C 2.332 178.404 176.117 -0.076 0.000 1.167 108 I CA 0.901 62.169 61.300 -0.054 0.000 1.469 108 I CB -0.552 37.416 38.000 -0.054 0.000 1.098 108 I HN 0.130 nan 8.210 nan 0.000 0.436 109 I N 1.200 121.739 120.570 -0.052 0.000 2.315 109 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 109 I C 2.894 178.893 176.117 -0.197 0.000 1.117 109 I CA 1.311 62.572 61.300 -0.065 0.000 1.404 109 I CB -0.411 37.618 38.000 0.048 0.000 1.071 109 I HN 0.243 nan 8.210 nan 0.000 0.419 110 R N 0.862 121.284 120.500 -0.131 0.000 2.075 110 R HA -0.216 4.124 4.340 -0.000 0.000 0.232 110 R C 2.398 178.546 176.300 -0.253 0.000 1.126 110 R CA 1.511 57.470 56.100 -0.235 0.000 0.963 110 R CB -0.205 30.070 30.300 -0.042 0.000 0.858 110 R HN 0.339 nan 8.270 nan 0.000 0.435 111 Q N 0.320 120.030 119.800 -0.150 0.000 2.077 111 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 111 Q C 2.031 177.943 176.000 -0.147 0.000 0.989 111 Q CA 2.651 58.382 55.803 -0.121 0.000 0.853 111 Q CB -0.245 28.445 28.738 -0.079 0.000 0.907 111 Q HN 0.373 nan 8.270 nan 0.000 0.418 112 V N -0.945 118.866 119.914 -0.172 0.000 2.295 112 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 112 V C 2.182 178.139 176.094 -0.229 0.000 1.049 112 V CA 2.023 64.223 62.300 -0.167 0.000 1.024 112 V CB -1.423 30.302 31.823 -0.163 0.000 0.648 112 V HN 0.459 nan 8.190 nan 0.000 0.447 113 A N 0.838 123.419 122.820 -0.400 0.000 1.873 113 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 113 A C 1.920 179.330 177.584 -0.291 0.000 1.193 113 A CA 2.460 54.197 52.037 -0.500 0.000 0.629 113 A CB -1.191 17.067 19.000 -1.237 0.000 0.826 113 A HN 0.645 nan 8.150 nan 0.000 0.447 114 D N -0.000 120.247 120.400 -0.254 0.000 2.117 114 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 114 D C 1.690 177.918 176.300 -0.120 0.000 0.987 114 D CA 1.271 55.185 54.000 -0.142 0.000 0.829 114 D CB -0.505 40.231 40.800 -0.107 0.000 0.961 114 D HN 0.386 nan 8.370 nan 0.000 0.460 115 N N 0.542 119.169 118.700 -0.122 0.000 2.120 115 N HA -0.109 4.631 4.740 -0.000 0.000 0.188 115 N C 1.762 177.189 175.510 -0.139 0.000 1.024 115 N CA 0.267 53.240 53.050 -0.128 0.000 0.852 115 N CB -0.379 38.087 38.487 -0.036 0.000 1.003 115 N HN 0.182 nan 8.380 nan 0.000 0.424 116 L N 0.789 121.953 121.223 -0.098 0.000 2.109 116 L HA 0.043 4.383 4.340 -0.000 0.000 0.207 116 L C 1.895 178.729 176.870 -0.059 0.000 1.086 116 L CA 1.257 56.056 54.840 -0.067 0.000 0.760 116 L CB -1.024 40.998 42.059 -0.061 0.000 0.910 116 L HN 0.062 nan 8.230 nan 0.000 0.437 117 A N -0.485 122.296 122.820 -0.066 0.000 1.933 117 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 117 A C 2.043 179.605 177.584 -0.036 0.000 1.175 117 A CA 1.579 53.593 52.037 -0.038 0.000 0.628 117 A CB -0.405 18.575 19.000 -0.032 0.000 0.814 117 A HN 0.632 nan 8.150 nan 0.000 0.444 118 Q N -1.051 118.712 119.800 -0.061 0.000 2.432 118 Q HA 0.088 4.428 4.340 -0.000 0.000 0.205 118 Q C 0.236 176.204 176.000 -0.054 0.000 0.945 118 Q CA 0.372 56.139 55.803 -0.059 0.000 0.924 118 Q CB 0.236 28.925 28.738 -0.082 0.000 1.016 118 Q HN 0.523 nan 8.270 nan 0.000 0.503 119 R N -0.036 120.432 120.500 -0.054 0.000 2.740 119 R HA 0.272 4.612 4.340 -0.000 0.000 0.282 119 R C -0.620 175.683 176.300 0.005 0.000 0.969 119 R CA -0.405 55.686 56.100 -0.014 0.000 0.918 119 R CB 1.171 31.467 30.300 -0.006 0.000 1.175 119 R HN 0.012 nan 8.270 nan 0.000 0.464 120 Q N 1.487 121.295 119.800 0.013 0.000 3.170 120 Q HA 0.177 4.517 4.340 -0.000 0.000 0.346 120 Q C -0.629 175.367 176.000 -0.006 0.000 1.333 120 Q CA -0.096 55.710 55.803 0.005 0.000 0.958 120 Q CB 0.667 29.410 28.738 0.008 0.000 1.600 120 Q HN 0.202 nan 8.270 nan 0.000 0.482 121 V N -1.032 118.876 119.914 -0.011 0.000 3.126 121 V HA 0.741 4.861 4.120 -0.000 0.000 0.314 121 V C 0.453 176.459 176.094 -0.148 0.000 1.138 121 V CA -0.663 61.614 62.300 -0.038 0.000 1.034 121 V CB 2.023 33.878 31.823 0.053 0.000 1.075 121 V HN 0.531 nan 8.190 nan 0.000 0.442 125 T N 0.682 115.259 114.554 0.039 0.000 2.731 125 T HA 0.790 5.140 4.350 -0.000 0.000 0.300 125 T C -1.566 173.116 174.700 -0.030 0.000 1.283 125 T CA -0.425 61.648 62.100 -0.045 0.000 1.005 125 T CB 0.951 69.827 68.868 0.013 0.000 1.420 125 T HN 0.913 nan 8.240 nan 0.000 0.503 126 L N 0.961 122.150 121.223 -0.056 0.000 2.333 126 L HA 0.964 5.304 4.340 -0.000 0.000 0.263 126 L C -0.432 176.433 176.870 -0.008 0.000 1.014 126 L CA -1.216 53.590 54.840 -0.057 0.000 0.820 126 L CB 2.050 44.050 42.059 -0.098 0.000 1.352 126 L HN 0.814 nan 8.230 nan 0.000 0.421 127 A N 0.802 123.608 122.820 -0.023 0.000 2.556 127 A HA 0.916 5.236 4.320 -0.000 0.000 0.294 127 A C -1.179 176.380 177.584 -0.042 0.000 1.091 127 A CA -0.611 51.422 52.037 -0.006 0.000 0.704 127 A CB 2.188 21.187 19.000 -0.002 0.000 1.300 127 A HN 0.608 nan 8.150 nan 0.000 0.406 128 V N -2.126 117.763 119.914 -0.042 0.000 2.876 128 V HA 0.805 4.925 4.120 -0.000 0.000 0.312 128 V C -3.158 172.884 176.094 -0.086 0.000 1.085 128 V CA -2.736 59.529 62.300 -0.058 0.000 0.945 128 V CB 1.589 33.380 31.823 -0.053 0.000 1.017 128 V HN 0.641 nan 8.190 nan 0.000 0.428 129 P HA 0.368 nan 4.420 nan 0.000 0.268 129 P C -0.581 176.498 177.300 -0.368 0.000 1.205 129 P CA 0.191 63.154 63.100 -0.227 0.000 0.771 129 P CB 0.372 31.919 31.700 -0.255 0.000 0.858 130 I N 2.990 123.385 120.570 -0.291 0.000 2.321 130 I HA 0.196 4.366 4.170 -0.000 0.000 0.291 130 I C 1.172 177.089 176.117 -0.333 0.000 0.998 130 I CA -0.151 60.996 61.300 -0.255 0.000 1.227 130 I CB 0.865 38.802 38.000 -0.105 0.000 1.368 130 I HN 0.533 nan 8.210 nan 0.000 0.466 131 H N 2.909 121.965 119.070 -0.024 0.000 2.506 131 H HA 0.183 4.739 4.556 -0.000 0.000 0.289 131 H C 0.004 175.302 175.328 -0.051 0.000 1.009 131 H CA -0.037 55.997 56.048 -0.023 0.000 1.303 131 H CB 0.397 30.149 29.762 -0.017 0.000 1.453 131 H HN 0.460 nan 8.280 nan 0.000 0.526 132 N N 0.978 119.692 118.700 0.024 0.000 2.472 132 N HA 0.165 4.905 4.740 -0.000 0.000 0.277 132 N C 0.606 176.020 175.510 -0.160 0.000 1.081 132 N CA 0.283 53.310 53.050 -0.038 0.000 0.973 132 N CB 1.608 40.081 38.487 -0.024 0.000 1.105 132 N HN 0.272 nan 8.380 nan 0.000 0.470 133 A N 2.151 124.865 122.820 -0.177 0.000 2.019 133 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 133 A C 2.098 179.430 177.584 -0.420 0.000 1.164 133 A CA 1.966 53.760 52.037 -0.405 0.000 0.644 133 A CB -0.893 18.039 19.000 -0.113 0.000 0.805 133 A HN 0.771 nan 8.150 nan 0.000 0.449 134 E N 0.230 120.353 120.200 -0.128 0.000 2.058 134 E HA -0.291 4.059 4.350 -0.000 0.000 0.194 134 E C 1.883 178.417 176.600 -0.110 0.000 0.997 134 E CA 1.804 58.184 56.400 -0.034 0.000 0.801 134 E CB -0.851 28.847 29.700 -0.003 0.000 0.746 134 E HN 0.875 nan 8.360 nan 0.000 0.450 135 E N -0.311 119.794 120.200 -0.157 0.000 2.110 135 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 135 E C 2.324 178.776 176.600 -0.248 0.000 0.988 135 E CA 0.957 57.266 56.400 -0.151 0.000 0.804 135 E CB -0.260 29.367 29.700 -0.121 0.000 0.745 135 E HN 0.490 nan 8.360 nan 0.000 0.458 136 A N 0.021 122.535 122.820 -0.511 0.000 2.015 136 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 136 A C 1.342 178.557 177.584 -0.615 0.000 1.163 136 A CA 0.930 52.503 52.037 -0.774 0.000 0.646 136 A CB -0.362 17.798 19.000 -1.399 0.000 0.806 136 A HN 0.334 nan 8.150 nan 0.000 0.448 137 F N -0.613 119.218 119.950 -0.198 0.000 2.695 137 F HA 0.274 4.801 4.527 -0.000 0.000 0.303 137 F C 0.587 176.343 175.800 -0.074 0.000 1.091 137 F CA -1.181 56.727 58.000 -0.154 0.000 1.300 137 F CB -0.368 38.525 39.000 -0.178 0.000 1.071 137 F HN 0.100 nan 8.300 nan 0.000 0.578 138 N N 2.877 121.609 118.700 0.054 0.000 2.419 138 N HA 0.180 4.920 4.740 -0.000 0.000 0.264 138 N C -1.797 173.743 175.510 0.051 0.000 1.031 138 N CA -2.415 50.664 53.050 0.048 0.000 0.951 138 N CB 1.668 40.166 38.487 0.017 0.000 1.101 138 N HN -0.156 nan 8.380 nan 0.000 0.488 139 P HA -0.045 nan 4.420 nan 0.000 0.223 139 P C 0.324 177.662 177.300 0.063 0.000 1.151 139 P CA 0.906 64.048 63.100 0.071 0.000 0.787 139 P CB 0.423 32.164 31.700 0.070 0.000 0.788 140 N N 0.122 118.852 118.700 0.050 0.000 2.512 140 N HA 0.001 4.741 4.740 -0.000 0.000 0.183 140 N C 0.785 176.322 175.510 0.047 0.000 1.073 140 N CA 0.422 53.500 53.050 0.047 0.000 0.911 140 N CB -0.173 38.335 38.487 0.035 0.000 0.964 140 N HN 0.134 nan 8.380 nan 0.000 0.447 141 A N 1.064 123.909 122.820 0.042 0.000 2.260 141 A HA 0.471 4.791 4.320 -0.000 0.000 0.308 141 A C 0.067 177.696 177.584 0.075 0.000 1.254 141 A CA -0.475 51.586 52.037 0.040 0.000 0.874 141 A CB 0.865 19.869 19.000 0.006 0.000 1.153 141 A HN -0.066 nan 8.150 nan 0.000 0.527 142 V N 3.424 123.405 119.914 0.113 0.000 2.465 142 V HA 0.252 4.372 4.120 -0.000 0.000 0.279 142 V C 0.293 176.494 176.094 0.177 0.000 1.045 142 V CA -0.286 62.112 62.300 0.165 0.000 0.938 142 V CB 1.115 33.083 31.823 0.242 0.000 0.986 142 V HN 0.917 nan 8.190 nan 0.000 0.467 143 K N 2.778 123.274 120.400 0.159 0.000 2.098 143 K HA 0.748 5.068 4.320 -0.000 0.000 0.258 143 K C -0.950 175.694 176.600 0.073 0.000 0.973 143 K CA -0.404 55.972 56.287 0.149 0.000 0.898 143 K CB 2.064 34.692 32.500 0.214 0.000 1.057 143 K HN 0.448 nan 8.250 nan 0.000 0.447 144 V N 2.644 122.547 119.914 -0.017 0.000 2.760 144 V HA 0.544 4.664 4.120 -0.000 0.000 0.309 144 V C -1.549 174.426 176.094 -0.198 0.000 1.077 144 V CA -0.723 61.417 62.300 -0.266 0.000 0.910 144 V CB 2.059 33.585 31.823 -0.496 0.000 1.008 144 V HN 0.438 nan 8.190 nan 0.000 0.424 145 V N 7.199 126.990 119.914 -0.205 0.000 2.459 145 V HA 0.580 4.700 4.120 -0.000 0.000 0.295 145 V C -0.540 175.463 176.094 -0.152 0.000 1.029 145 V CA -0.639 61.585 62.300 -0.127 0.000 0.874 145 V CB 1.511 33.316 31.823 -0.029 0.000 0.985 145 V HN 0.675 nan 8.190 nan 0.000 0.438 146 L N 4.143 125.286 121.223 -0.133 0.000 2.334 146 L HA 0.613 4.953 4.340 -0.000 0.000 0.270 146 L C 0.120 176.955 176.870 -0.058 0.000 1.018 146 L CA -0.346 54.423 54.840 -0.117 0.000 0.811 146 L CB 1.586 43.555 42.059 -0.150 0.000 1.271 146 L HN 0.863 nan 8.230 nan 0.000 0.443 147 D N 0.454 120.844 120.400 -0.017 0.000 2.466 147 D HA 0.296 4.936 4.640 -0.000 0.000 0.262 147 D C 0.855 177.158 176.300 0.005 0.000 1.177 147 D CA -0.094 53.920 54.000 0.023 0.000 1.035 147 D CB 0.694 41.546 40.800 0.088 0.000 1.105 147 D HN 0.525 nan 8.370 nan 0.000 0.551 148 A N -0.261 122.570 122.820 0.018 0.000 2.139 148 A HA -0.193 4.126 4.320 -0.000 0.000 0.221 148 A C 1.439 179.020 177.584 -0.004 0.000 1.159 148 A CA 1.387 53.426 52.037 0.003 0.000 0.662 148 A CB -0.650 18.359 19.000 0.015 0.000 0.796 148 A HN 0.667 nan 8.150 nan 0.000 0.463 149 E N -2.145 118.059 120.200 0.008 0.000 2.538 149 E HA 0.341 4.691 4.350 -0.000 0.000 0.207 149 E C 0.920 177.391 176.600 -0.215 0.000 1.002 149 E CA 0.205 56.576 56.400 -0.049 0.000 0.952 149 E CB 0.300 30.035 29.700 0.057 0.000 1.031 149 E HN 0.681 nan 8.360 nan 0.000 0.476 150 G N 1.283 109.948 108.800 -0.226 0.000 2.157 150 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.239 150 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.239 150 G C -0.206 174.415 174.900 -0.465 0.000 0.982 150 G CA -0.314 44.546 45.100 -0.399 0.000 0.650 150 G HN 0.299 nan 8.290 nan 0.000 0.527 151 Y N 1.344 121.618 120.300 -0.042 0.000 2.359 151 Y HA 0.503 5.053 4.550 -0.000 0.000 0.334 151 Y C 1.170 177.032 175.900 -0.062 0.000 1.058 151 Y CA -0.121 57.975 58.100 -0.007 0.000 1.244 151 Y CB 1.080 39.576 38.460 0.061 0.000 1.187 151 Y HN 0.443 nan 8.280 nan 0.000 0.510 152 A N 4.021 126.880 122.820 0.066 0.000 2.524 152 A HA 0.073 4.393 4.320 -0.000 0.000 0.250 152 A C 0.708 178.298 177.584 0.010 0.000 1.078 152 A CA -0.255 51.708 52.037 -0.123 0.000 0.761 152 A CB 0.222 19.013 19.000 -0.349 0.000 1.012 152 A HN 0.883 nan 8.150 nan 0.000 0.500 153 L N 1.858 123.065 121.223 -0.026 0.000 2.202 153 L HA 0.270 4.610 4.340 -0.000 0.000 0.205 153 L C 0.352 177.334 176.870 0.185 0.000 1.083 153 L CA 1.619 56.503 54.840 0.073 0.000 0.790 153 L CB -0.627 41.460 42.059 0.047 0.000 0.942 153 L HN 0.762 nan 8.230 nan 0.000 0.452 154 Y N -2.392 117.851 120.300 -0.096 0.000 2.573 154 Y HA 0.367 4.917 4.550 -0.000 0.000 0.328 154 Y C -1.529 174.286 175.900 -0.141 0.000 1.170 154 Y CA -1.514 56.581 58.100 -0.008 0.000 1.078 154 Y CB 1.087 39.573 38.460 0.044 0.000 1.341 154 Y HN -0.215 nan 8.280 nan 0.000 0.459 155 F N 2.828 122.396 119.950 -0.637 0.000 2.508 155 F HA 0.755 5.282 4.527 -0.000 0.000 0.325 155 F C 0.060 175.431 175.800 -0.714 0.000 1.090 155 F CA -0.529 57.191 58.000 -0.468 0.000 0.945 155 F CB 2.235 41.039 39.000 -0.327 0.000 1.156 155 F HN 0.332 nan 8.300 nan 0.000 0.463 156 S N 1.193 116.836 115.700 -0.095 0.000 2.596 156 S HA 0.507 4.976 4.470 -0.000 0.000 0.270 156 S C 0.134 174.797 174.600 0.104 0.000 1.155 156 S CA -0.761 57.434 58.200 -0.009 0.000 0.827 156 S CB 1.578 64.889 63.200 0.184 0.000 1.130 156 S HN 0.725 nan 8.310 nan 0.000 0.467 157 R N 0.627 121.200 120.500 0.121 0.000 2.334 157 R HA 0.353 4.693 4.340 -0.000 0.000 0.212 157 R C 0.811 177.199 176.300 0.147 0.000 0.897 157 R CA 0.251 56.424 56.100 0.122 0.000 1.056 157 R CB 0.192 30.552 30.300 0.100 0.000 1.046 157 R HN 0.576 nan 8.270 nan 0.000 0.513 158 A N 1.173 124.103 122.820 0.184 0.000 2.313 158 A HA 0.229 4.548 4.320 -0.000 0.000 0.261 158 A C 0.058 177.811 177.584 0.282 0.000 1.090 158 A CA 0.005 52.173 52.037 0.220 0.000 0.807 158 A CB 0.373 19.510 19.000 0.228 0.000 1.055 158 A HN 0.045 nan 8.150 nan 0.000 0.492 159 T N 2.115 116.889 114.554 0.366 0.000 2.776 159 T HA 0.459 4.809 4.350 -0.000 0.000 0.292 159 T C 0.115 175.189 174.700 0.624 0.000 0.921 159 T CA 0.419 62.771 62.100 0.420 0.000 1.038 159 T CB -1.087 67.987 68.868 0.343 0.000 0.910 159 T HN 0.543 nan 8.240 nan 0.000 0.536 160 I N 1.446 122.353 120.570 0.562 0.000 2.730 160 I HA 0.726 4.896 4.170 -0.000 0.000 0.298 160 I C -2.814 173.499 176.117 0.327 0.000 1.089 160 I CA -3.374 58.210 61.300 0.474 0.000 1.041 160 I CB 2.686 40.894 38.000 0.346 0.000 1.235 160 I HN 0.192 nan 8.210 nan 0.000 0.423 161 P HA -0.022 nan 4.420 nan 0.000 0.274 161 P C -0.970 176.533 177.300 0.337 0.000 1.231 161 P CA -0.117 63.068 63.100 0.141 0.000 0.790 161 P CB 0.712 32.386 31.700 -0.043 0.000 0.951 162 W N 3.510 124.941 121.300 0.219 0.000 2.356 162 W HA 0.049 4.709 4.660 -0.000 0.000 0.311 162 W C -0.236 176.368 176.519 0.143 0.000 1.328 162 W CA 0.309 57.862 57.345 0.348 0.000 1.251 162 W CB 0.403 30.033 29.460 0.283 0.000 1.280 162 W HN 0.352 nan 8.180 nan 0.000 0.524 163 D N 6.491 126.564 120.400 -0.544 0.000 2.435 163 D HA 0.006 4.646 4.640 -0.000 0.000 0.230 163 D C 1.648 177.566 176.300 -0.638 0.000 1.215 163 D CA 0.152 53.679 54.000 -0.788 0.000 0.947 163 D CB 0.544 40.567 40.800 -1.295 0.000 1.048 163 D HN 0.354 nan 8.370 nan 0.000 0.512 164 R N 2.693 123.127 120.500 -0.109 0.000 2.154 164 R HA -0.211 4.129 4.340 -0.000 0.000 0.236 164 R C 0.632 176.957 176.300 0.041 0.000 1.121 164 R CA 1.917 58.092 56.100 0.126 0.000 0.915 164 R CB -0.147 30.241 30.300 0.147 0.000 0.856 164 R HN 0.466 nan 8.270 nan 0.000 0.431 165 D N -0.819 119.559 120.400 -0.035 0.000 2.149 165 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 165 D C 2.003 178.274 176.300 -0.048 0.000 0.972 165 D CA 0.878 54.866 54.000 -0.020 0.000 0.835 165 D CB -0.261 40.523 40.800 -0.026 0.000 0.966 165 D HN 0.247 nan 8.370 nan 0.000 0.476 166 R N -0.378 120.021 120.500 -0.169 0.000 2.115 166 R HA 0.007 4.347 4.340 -0.000 0.000 0.226 166 R C 1.644 177.946 176.300 0.004 0.000 1.100 166 R CA 0.830 56.837 56.100 -0.154 0.000 0.980 166 R CB -0.149 29.961 30.300 -0.317 0.000 0.875 166 R HN 0.222 nan 8.270 nan 0.000 0.445 167 F N -0.255 119.603 119.950 -0.154 0.000 2.776 167 F HA 0.218 4.745 4.527 -0.000 0.000 0.300 167 F C 2.231 178.041 175.800 0.017 0.000 1.116 167 F CA -0.337 57.537 58.000 -0.211 0.000 1.375 167 F CB 0.178 38.724 39.000 -0.757 0.000 1.109 167 F HN 0.140 nan 8.300 nan 0.000 0.585 168 A N 1.061 124.018 122.820 0.228 0.000 1.915 168 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 168 A C 1.395 179.080 177.584 0.167 0.000 1.198 168 A CA 2.289 54.453 52.037 0.212 0.000 0.647 168 A CB -1.152 17.928 19.000 0.133 0.000 0.825 168 A HN 0.377 nan 8.150 nan 0.000 0.456 169 E N -0.492 119.780 120.200 0.119 0.000 2.173 169 E HA 0.482 4.832 4.350 -0.000 0.000 0.249 169 E C 0.743 177.374 176.600 0.052 0.000 0.923 169 E CA 0.371 56.818 56.400 0.077 0.000 0.754 169 E CB -0.839 28.892 29.700 0.052 0.000 1.177 169 E HN 2.184 nan 8.360 nan 0.000 0.430 170 G N 0.669 109.492 108.800 0.039 0.000 2.692 170 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.248 170 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.248 170 G C -0.002 174.805 174.900 -0.155 0.000 1.340 170 G CA -0.098 44.972 45.100 -0.050 0.000 0.896 170 G HN 1.197 nan 8.290 nan 0.000 0.570 171 L N 0.238 121.238 121.223 -0.371 0.000 2.401 171 L HA 0.495 4.835 4.340 -0.000 0.000 0.263 171 L C 0.922 177.483 176.870 -0.515 0.000 1.004 171 L CA -0.242 54.148 54.840 -0.750 0.000 0.881 171 L CB 1.604 42.643 42.059 -1.699 0.000 1.219 171 L HN 0.937 nan 8.230 nan 0.000 0.441 172 E N 1.062 121.195 120.200 -0.110 0.000 2.306 172 E HA 0.067 4.417 4.350 -0.000 0.000 0.201 172 E C 0.475 177.184 176.600 0.182 0.000 0.874 172 E CA 0.286 56.703 56.400 0.028 0.000 0.972 172 E CB 0.998 30.713 29.700 0.026 0.000 0.957 172 E HN 0.467 nan 8.360 nan 0.000 0.492 173 T N -0.644 114.058 114.554 0.247 0.000 2.901 173 T HA 0.589 4.938 4.350 -0.000 0.000 0.293 173 T C -1.535 173.347 174.700 0.303 0.000 1.084 173 T CA -0.708 61.527 62.100 0.224 0.000 1.008 173 T CB 1.810 70.760 68.868 0.137 0.000 1.170 173 T HN -0.066 nan 8.240 nan 0.000 0.509 174 V N 1.413 121.422 119.914 0.158 0.000 3.007 174 V HA 0.807 4.927 4.120 -0.000 0.000 0.311 174 V C 0.952 177.126 176.094 0.132 0.000 1.120 174 V CA -0.001 62.388 62.300 0.149 0.000 0.980 174 V CB 2.056 33.812 31.823 -0.110 0.000 1.033 174 V HN 1.199 nan 8.190 nan 0.000 0.429 175 G N 1.341 110.251 108.800 0.184 0.000 2.489 175 G HA2 0.224 4.184 3.960 -0.000 0.000 0.271 175 G HA3 0.224 4.184 3.960 -0.000 0.000 0.271 175 G C 0.001 174.986 174.900 0.142 0.000 1.427 175 G CA 0.178 45.345 45.100 0.112 0.000 1.057 175 G HN 0.705 nan 8.290 nan 0.000 0.532 176 D N -0.484 119.961 120.400 0.075 0.000 2.431 176 D HA 0.018 4.658 4.640 -0.000 0.000 0.213 176 D C 1.546 177.856 176.300 0.016 0.000 1.130 176 D CA -0.099 53.946 54.000 0.075 0.000 0.834 176 D CB 0.201 41.038 40.800 0.062 0.000 0.985 176 D HN 0.457 nan 8.370 nan 0.000 0.504 177 N N 0.328 118.991 118.700 -0.062 0.000 2.422 177 N HA -0.082 4.658 4.740 -0.000 0.000 0.181 177 N C 0.470 175.810 175.510 -0.284 0.000 1.080 177 N CA -0.159 52.775 53.050 -0.193 0.000 0.893 177 N CB -0.208 38.108 38.487 -0.285 0.000 0.973 177 N HN -0.008 nan 8.380 nan 0.000 0.456 178 F N 1.373 121.279 119.950 -0.074 0.000 2.553 178 F HA 0.239 4.766 4.527 -0.000 0.000 0.356 178 F C 0.805 176.547 175.800 -0.097 0.000 1.142 178 F CA -0.086 57.870 58.000 -0.074 0.000 1.322 178 F CB 0.668 39.616 39.000 -0.088 0.000 1.126 178 F HN -0.150 nan 8.300 nan 0.000 0.599 179 L N 3.786 125.059 121.223 0.084 0.000 2.381 179 L HA 0.462 4.802 4.340 -0.000 0.000 0.274 179 L C -0.288 176.617 176.870 0.058 0.000 0.988 179 L CA -0.829 54.023 54.840 0.020 0.000 0.824 179 L CB 2.034 44.068 42.059 -0.042 0.000 1.263 179 L HN 0.552 nan 8.230 nan 0.000 0.410 180 R N 1.835 122.353 120.500 0.031 0.000 2.265 180 R HA 0.285 4.625 4.340 -0.000 0.000 0.319 180 R C -0.615 175.733 176.300 0.080 0.000 1.006 180 R CA -0.656 55.477 56.100 0.054 0.000 0.880 180 R CB 0.842 31.147 30.300 0.009 0.000 1.077 180 R HN 0.565 nan 8.270 nan 0.000 0.454 181 H N 4.556 123.649 119.070 0.040 0.000 2.722 181 H HA 0.215 4.771 4.556 -0.000 0.000 0.328 181 H C -0.818 174.512 175.328 0.002 0.000 1.067 181 H CA -0.009 56.074 56.048 0.058 0.000 1.447 181 H CB 0.567 30.458 29.762 0.216 0.000 1.469 181 H HN 0.458 nan 8.280 nan 0.000 0.544 182 L N 4.142 125.056 121.223 -0.515 0.000 2.307 182 L HA 0.329 4.669 4.340 -0.000 0.000 0.282 182 L C 1.292 177.624 176.870 -0.898 0.000 1.051 182 L CA -0.565 53.966 54.840 -0.515 0.000 0.804 182 L CB 1.685 43.571 42.059 -0.288 0.000 1.197 182 L HN 0.920 nan 8.230 nan 0.000 0.431 183 G N 3.991 112.457 108.800 -0.557 0.000 3.455 183 G HA2 0.272 4.232 3.960 -0.000 0.000 0.250 183 G HA3 0.272 4.232 3.960 -0.000 0.000 0.250 183 G C -0.206 174.517 174.900 -0.294 0.000 1.071 183 G CA 0.033 44.893 45.100 -0.400 0.000 1.812 183 G HN 0.498 nan 8.290 nan 0.000 0.643 184 I N 0.042 120.316 120.570 -0.493 0.000 2.418 184 I HA 0.644 4.814 4.170 -0.000 0.000 0.287 184 I C -1.315 174.532 176.117 -0.451 0.000 1.008 184 I CA -1.232 59.896 61.300 -0.285 0.000 1.104 184 I CB 1.281 39.169 38.000 -0.188 0.000 1.264 184 I HN 0.115 nan 8.210 nan 0.000 0.438 185 Y N 4.701 124.896 120.300 -0.175 0.000 2.570 185 Y HA 0.794 5.344 4.550 -0.000 0.000 0.345 185 Y C 0.458 176.054 175.900 -0.507 0.000 1.014 185 Y CA -0.865 57.048 58.100 -0.311 0.000 1.063 185 Y CB 2.299 40.524 38.460 -0.392 0.000 1.272 185 Y HN 0.527 nan 8.280 nan 0.000 0.477 186 G N 0.943 109.508 108.800 -0.391 0.000 2.591 186 G HA2 0.682 4.642 3.960 -0.000 0.000 0.306 186 G HA3 0.682 4.642 3.960 -0.000 0.000 0.306 186 G C -2.014 172.642 174.900 -0.407 0.000 1.334 186 G CA -0.733 44.120 45.100 -0.410 0.000 0.981 186 G HN 0.662 nan 8.290 nan 0.000 0.491 187 Y N -0.634 119.689 120.300 0.038 0.000 2.677 187 Y HA 0.624 5.174 4.550 -0.000 0.000 0.334 187 Y C -0.035 175.891 175.900 0.042 0.000 1.196 187 Y CA -1.919 56.202 58.100 0.036 0.000 1.059 187 Y CB 1.036 39.559 38.460 0.106 0.000 1.315 187 Y HN 0.379 nan 8.280 nan 0.000 0.455 188 R N 0.478 121.138 120.500 0.267 0.000 2.637 188 R HA 0.468 4.808 4.340 -0.000 0.000 0.269 188 R C 0.819 177.208 176.300 0.148 0.000 1.089 188 R CA 0.324 56.525 56.100 0.169 0.000 1.177 188 R CB 1.020 31.400 30.300 0.134 0.000 1.091 188 R HN 1.016 nan 8.270 nan 0.000 0.540 189 A N 1.415 124.288 122.820 0.089 0.000 1.930 189 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 189 A C 2.137 179.742 177.584 0.035 0.000 1.175 189 A CA 1.832 53.908 52.037 0.066 0.000 0.627 189 A CB -0.953 18.120 19.000 0.122 0.000 0.815 189 A HN 0.837 nan 8.150 nan 0.000 0.443 190 G N -1.298 107.535 108.800 0.055 0.000 2.440 190 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 190 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 190 G C 1.454 176.339 174.900 -0.024 0.000 1.154 190 G CA 1.186 46.297 45.100 0.019 0.000 0.767 190 G HN 0.466 nan 8.290 nan 0.000 0.552 191 F N 1.264 121.159 119.950 -0.092 0.000 2.186 191 F HA 0.081 4.608 4.527 -0.000 0.000 0.299 191 F C 2.523 178.171 175.800 -0.254 0.000 1.090 191 F CA 0.868 58.782 58.000 -0.143 0.000 1.307 191 F CB -0.056 38.922 39.000 -0.036 0.000 1.019 191 F HN 0.082 nan 8.300 nan 0.000 0.489 192 I N -0.039 120.388 120.570 -0.237 0.000 2.208 192 I HA -0.336 3.834 4.170 -0.000 0.000 0.245 192 I C 2.417 178.334 176.117 -0.334 0.000 1.097 192 I CA 1.423 62.473 61.300 -0.418 0.000 1.363 192 I CB -0.504 37.262 38.000 -0.390 0.000 1.051 192 I HN 0.079 nan 8.210 nan 0.000 0.413 193 R N 0.280 120.616 120.500 -0.273 0.000 2.073 193 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 193 R C 2.470 178.524 176.300 -0.410 0.000 1.134 193 R CA 1.377 57.324 56.100 -0.254 0.000 0.952 193 R CB -0.407 29.791 30.300 -0.171 0.000 0.850 193 R HN 0.317 nan 8.270 nan 0.000 0.433 194 R N 0.066 120.208 120.500 -0.596 0.000 2.070 194 R HA -0.220 4.120 4.340 -0.000 0.000 0.233 194 R C 2.187 177.652 176.300 -1.391 0.000 1.137 194 R CA 1.808 57.347 56.100 -0.935 0.000 0.945 194 R CB -0.547 29.141 30.300 -1.020 0.000 0.845 194 R HN 0.245 nan 8.270 nan 0.000 0.430 195 Y N 0.831 120.210 120.300 -1.536 0.000 2.040 195 Y HA -0.287 4.263 4.550 -0.000 0.000 0.275 195 Y C 2.032 177.610 175.900 -0.536 0.000 1.171 195 Y CA 2.188 59.564 58.100 -1.207 0.000 1.123 195 Y CB -0.456 37.538 38.460 -0.777 0.000 0.963 195 Y HN -0.082 nan 8.280 nan 0.000 0.493 196 V N 0.728 120.476 119.914 -0.276 0.000 2.809 196 V HA -0.228 3.892 4.120 -0.000 0.000 0.256 196 V C 1.826 177.793 176.094 -0.212 0.000 1.080 196 V CA 1.932 64.142 62.300 -0.149 0.000 1.102 196 V CB -0.759 31.035 31.823 -0.048 0.000 0.705 196 V HN 0.448 nan 8.190 nan 0.000 0.475 197 N N -1.258 117.250 118.700 -0.320 0.000 2.376 197 N HA -0.069 4.671 4.740 -0.000 0.000 0.177 197 N C 0.469 175.892 175.510 -0.145 0.000 1.024 197 N CA 0.151 53.062 53.050 -0.233 0.000 0.893 197 N CB 0.036 38.345 38.487 -0.298 0.000 0.980 197 N HN 0.379 nan 8.380 nan 0.000 0.439 198 W N 1.917 123.015 121.300 -0.337 0.000 2.160 198 W HA 0.078 4.738 4.660 -0.000 0.000 0.352 198 W C 1.017 177.435 176.519 -0.168 0.000 1.288 198 W CA -0.383 56.739 57.345 -0.372 0.000 1.279 198 W CB -0.305 28.721 29.460 -0.722 0.000 1.181 198 W HN 0.072 nan 8.180 nan 0.000 0.593 199 Q N 2.771 122.713 119.800 0.237 0.000 2.288 199 Q HA 0.172 4.512 4.340 -0.000 0.000 0.254 199 Q C -1.949 174.157 176.000 0.176 0.000 0.932 199 Q CA -1.715 54.194 55.803 0.176 0.000 0.902 199 Q CB 0.843 29.686 28.738 0.176 0.000 1.203 199 Q HN -0.067 nan 8.270 nan 0.000 0.415 200 P HA -0.081 nan 4.420 nan 0.000 0.264 200 P C -0.833 176.381 177.300 -0.144 0.000 1.183 200 P CA 0.228 63.319 63.100 -0.014 0.000 0.763 200 P CB 0.567 32.331 31.700 0.105 0.000 0.807 201 S N 4.099 119.599 115.700 -0.334 0.000 2.603 201 S HA 0.295 4.765 4.470 -0.000 0.000 0.268 201 S C -1.521 172.644 174.600 -0.725 0.000 1.317 201 S CA -0.940 56.791 58.200 -0.782 0.000 1.012 201 S CB 0.277 62.813 63.200 -1.106 0.000 0.926 201 S HN 0.301 nan 8.310 nan 0.000 0.539 202 P HA -0.059 nan 4.420 nan 0.000 0.217 202 P C 1.624 178.664 177.300 -0.433 0.000 1.151 202 P CA 0.404 63.180 63.100 -0.540 0.000 0.828 202 P CB -0.083 31.280 31.700 -0.562 0.000 0.788 203 L N 1.334 122.213 121.223 -0.573 0.000 2.046 203 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 203 L C 2.472 179.245 176.870 -0.162 0.000 1.077 203 L CA 1.997 56.682 54.840 -0.258 0.000 0.747 203 L CB -1.425 40.549 42.059 -0.142 0.000 0.896 203 L HN 0.025 nan 8.230 nan 0.000 0.432 204 E N -1.810 118.228 120.200 -0.270 0.000 2.110 204 E HA -0.289 4.061 4.350 -0.000 0.000 0.193 204 E C 1.833 178.341 176.600 -0.153 0.000 0.988 204 E CA 1.953 58.223 56.400 -0.216 0.000 0.804 204 E CB -0.729 28.798 29.700 -0.287 0.000 0.745 204 E HN 0.718 nan 8.360 nan 0.000 0.458 205 H N 0.204 119.238 119.070 -0.060 0.000 2.470 205 H HA 0.138 4.694 4.556 -0.000 0.000 0.289 205 H C 2.082 177.395 175.328 -0.026 0.000 1.033 205 H CA 0.748 56.772 56.048 -0.039 0.000 1.331 205 H CB 0.181 29.910 29.762 -0.055 0.000 1.414 205 H HN 0.130 nan 8.280 nan 0.000 0.545 206 I N 0.499 121.105 120.570 0.061 0.000 2.202 206 I HA -0.142 4.028 4.170 -0.000 0.000 0.242 206 I C 1.332 177.486 176.117 0.063 0.000 1.091 206 I CA 0.980 62.309 61.300 0.048 0.000 1.368 206 I CB 0.031 38.047 38.000 0.027 0.000 1.058 206 I HN 0.280 nan 8.210 nan 0.000 0.410 210 E N 2.140 122.371 120.200 0.052 0.000 2.108 210 E HA -0.284 4.066 4.350 -0.000 0.000 0.203 210 E C 1.336 178.001 176.600 0.108 0.000 1.022 210 E CA 2.038 58.494 56.400 0.094 0.000 0.823 210 E CB -0.605 29.155 29.700 0.101 0.000 0.744 210 E HN 0.751 nan 8.360 nan 0.000 0.456 211 Q N 0.571 120.363 119.800 -0.013 0.000 2.308 211 Q HA -0.121 4.219 4.340 -0.000 0.000 0.209 211 Q C 2.282 178.293 176.000 0.019 0.000 0.985 211 Q CA 1.719 57.480 55.803 -0.069 0.000 0.881 211 Q CB -0.591 27.905 28.738 -0.402 0.000 0.917 211 Q HN 0.636 nan 8.270 nan 0.000 0.443 212 L N 0.454 121.694 121.223 0.027 0.000 2.201 212 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 212 L C 2.913 179.907 176.870 0.207 0.000 1.105 212 L CA 1.234 56.146 54.840 0.120 0.000 0.775 212 L CB -0.545 41.562 42.059 0.080 0.000 0.913 212 L HN 0.249 nan 8.230 nan 0.000 0.440 213 R N 0.379 121.003 120.500 0.206 0.000 2.105 213 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 213 R C 2.158 178.702 176.300 0.407 0.000 1.135 213 R CA 1.616 57.876 56.100 0.267 0.000 0.967 213 R CB -0.183 30.263 30.300 0.242 0.000 0.861 213 R HN 0.173 nan 8.270 nan 0.000 0.442 214 V N 1.491 121.717 119.914 0.519 0.000 2.287 214 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 214 V C 2.416 178.749 176.094 0.399 0.000 1.053 214 V CA 1.855 64.519 62.300 0.606 0.000 1.027 214 V CB -0.462 31.741 31.823 0.633 0.000 0.646 214 V HN 0.351 nan 8.190 nan 0.000 0.447 215 L N -0.874 120.553 121.223 0.341 0.000 2.093 215 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 215 L C 2.479 179.467 176.870 0.196 0.000 1.085 215 L CA 1.891 56.896 54.840 0.275 0.000 0.755 215 L CB -0.704 41.549 42.059 0.324 0.000 0.904 215 L HN 0.599 nan 8.230 nan 0.000 0.435 216 W N 1.239 122.540 121.300 0.002 0.000 2.338 216 W HA -0.274 4.386 4.660 -0.000 0.000 0.304 216 W C 1.574 177.894 176.519 -0.331 0.000 1.212 216 W CA 1.321 58.562 57.345 -0.174 0.000 1.264 216 W CB -0.554 28.753 29.460 -0.256 0.000 1.142 216 W HN 0.128 nan 8.180 nan 0.000 0.512 217 Y N 1.207 121.323 120.300 -0.305 0.000 2.488 217 Y HA 0.189 4.739 4.550 -0.000 0.000 0.319 217 Y C 1.927 177.667 175.900 -0.267 0.000 1.212 217 Y CA 1.086 58.875 58.100 -0.518 0.000 1.273 217 Y CB -0.692 37.144 38.460 -1.040 0.000 1.074 217 Y HN 0.184 nan 8.280 nan 0.000 0.503 218 G N 0.320 109.064 108.800 -0.094 0.000 2.249 218 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.273 218 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.273 218 G C -0.005 174.952 174.900 0.094 0.000 1.036 218 G CA 0.050 45.137 45.100 -0.021 0.000 0.824 218 G HN 0.302 nan 8.290 nan 0.000 0.504 219 E N -0.472 119.843 120.200 0.192 0.000 2.243 219 E HA 0.575 4.925 4.350 -0.000 0.000 0.260 219 E C 0.324 177.045 176.600 0.201 0.000 0.985 219 E CA -0.641 55.917 56.400 0.265 0.000 0.858 219 E CB 1.246 31.264 29.700 0.531 0.000 1.210 219 E HN 0.183 nan 8.360 nan 0.000 0.411 220 K N 0.856 121.336 120.400 0.134 0.000 2.238 220 K HA 0.607 4.927 4.320 -0.000 0.000 0.239 220 K C -0.209 176.507 176.600 0.192 0.000 0.987 220 K CA -0.781 55.577 56.287 0.117 0.000 0.857 220 K CB 1.450 33.910 32.500 -0.067 0.000 1.154 220 K HN 0.410 nan 8.250 nan 0.000 0.439 221 I N 1.338 122.082 120.570 0.291 0.000 2.499 221 I HA 0.140 4.310 4.170 -0.000 0.000 0.288 221 I C -0.606 175.753 176.117 0.403 0.000 1.048 221 I CA -0.810 60.690 61.300 0.333 0.000 1.062 221 I CB 1.797 40.040 38.000 0.406 0.000 1.238 221 I HN 0.572 nan 8.210 nan 0.000 0.426 222 H N 5.949 125.181 119.070 0.269 0.000 2.527 222 H HA 0.633 5.189 4.556 -0.000 0.000 0.321 222 H C -1.343 173.999 175.328 0.024 0.000 1.087 222 H CA -0.248 55.864 56.048 0.107 0.000 1.337 222 H CB 1.210 30.980 29.762 0.013 0.000 1.440 222 H HN 0.268 nan 8.280 nan 0.000 0.490 223 V N 4.049 123.570 119.914 -0.656 0.000 2.715 223 V HA 0.795 4.915 4.120 -0.000 0.000 0.310 223 V C -0.157 175.602 176.094 -0.558 0.000 1.054 223 V CA -0.253 61.801 62.300 -0.410 0.000 0.928 223 V CB 1.383 33.065 31.823 -0.235 0.000 1.007 223 V HN 1.044 nan 8.190 nan 0.000 0.437 224 A N 2.789 125.456 122.820 -0.255 0.000 2.515 224 A HA 0.843 5.163 4.320 -0.000 0.000 0.296 224 A C -0.966 176.556 177.584 -0.103 0.000 1.094 224 A CA -0.639 51.296 52.037 -0.170 0.000 0.718 224 A CB 1.846 20.816 19.000 -0.050 0.000 1.307 224 A HN 0.625 nan 8.150 nan 0.000 0.408 225 V N 1.983 121.848 119.914 -0.082 0.000 2.439 225 V HA 0.401 4.521 4.120 -0.000 0.000 0.271 225 V C 1.168 177.232 176.094 -0.050 0.000 1.040 225 V CA 0.163 62.426 62.300 -0.062 0.000 1.002 225 V CB 0.362 32.154 31.823 -0.053 0.000 1.000 225 V HN 1.293 nan 8.190 nan 0.000 0.477 226 A N 4.140 126.929 122.820 -0.051 0.000 2.591 226 A HA -0.072 4.248 4.320 -0.000 0.000 0.244 226 A C 1.386 178.949 177.584 -0.035 0.000 1.031 226 A CA 0.470 52.479 52.037 -0.048 0.000 0.767 226 A CB -0.162 18.808 19.000 -0.050 0.000 0.942 226 A HN 1.000 nan 8.150 nan 0.000 0.514 227 Q N 0.928 120.708 119.800 -0.034 0.000 2.181 227 Q HA -0.132 4.208 4.340 -0.000 0.000 0.205 227 Q C 0.437 176.425 176.000 -0.019 0.000 0.980 227 Q CA 1.914 57.702 55.803 -0.025 0.000 0.862 227 Q CB 0.105 28.828 28.738 -0.026 0.000 0.905 227 Q HN 0.848 nan 8.270 nan 0.000 0.429 228 E N -0.980 119.207 120.200 -0.021 0.000 2.292 228 E HA 0.296 4.646 4.350 -0.000 0.000 0.272 228 E C -1.687 174.902 176.600 -0.018 0.000 0.881 228 E CA -0.604 55.787 56.400 -0.016 0.000 0.754 228 E CB 2.230 31.921 29.700 -0.015 0.000 1.201 228 E HN -0.087 nan 8.360 nan 0.000 0.425 229 V N 4.977 124.885 119.914 -0.011 0.000 2.427 229 V HA 0.189 4.309 4.120 -0.000 0.000 0.268 229 V C -2.048 174.035 176.094 -0.017 0.000 1.046 229 V CA -1.305 60.988 62.300 -0.012 0.000 0.970 229 V CB 0.223 32.049 31.823 0.005 0.000 1.001 229 V HN 0.631 nan 8.190 nan 0.000 0.476 230 P HA 0.203 nan 4.420 nan 0.000 0.267 230 P C 0.536 177.820 177.300 -0.027 0.000 1.209 230 P CA 0.221 63.303 63.100 -0.030 0.000 0.763 230 P CB 0.532 32.206 31.700 -0.044 0.000 0.816 231 G N 2.323 111.109 108.800 -0.024 0.000 2.630 231 G HA2 0.412 4.372 3.960 -0.000 0.000 0.236 231 G HA3 0.412 4.372 3.960 -0.000 0.000 0.236 231 G C 0.374 175.258 174.900 -0.027 0.000 1.248 231 G CA 0.099 45.184 45.100 -0.024 0.000 0.844 231 G HN 0.689 nan 8.290 nan 0.000 0.588 232 T N -0.248 114.291 114.554 -0.025 0.000 2.860 232 T HA 0.577 4.927 4.350 -0.000 0.000 0.299 232 T C 1.171 175.856 174.700 -0.025 0.000 1.045 232 T CA 0.347 62.433 62.100 -0.024 0.000 1.071 232 T CB 0.367 69.222 68.868 -0.020 0.000 0.985 232 T HN 0.967 nan 8.240 nan 0.000 0.537 233 G N -0.396 108.391 108.800 -0.022 0.000 2.683 233 G HA2 0.474 4.434 3.960 -0.000 0.000 0.260 233 G HA3 0.474 4.434 3.960 -0.000 0.000 0.260 233 G C -0.436 174.451 174.900 -0.020 0.000 1.238 233 G CA -0.251 44.839 45.100 -0.018 0.000 0.934 233 G HN 0.794 nan 8.290 nan 0.000 0.534 234 V N 1.520 121.422 119.914 -0.021 0.000 2.293 234 V HA 0.282 4.402 4.120 -0.000 0.000 0.275 234 V C -0.271 175.808 176.094 -0.025 0.000 1.021 234 V CA -0.281 62.003 62.300 -0.026 0.000 0.815 234 V CB 1.237 33.040 31.823 -0.033 0.000 1.025 234 V HN 0.907 nan 8.190 nan 0.000 0.448 235 D N 2.039 122.426 120.400 -0.022 0.000 2.525 235 D HA 0.073 4.713 4.640 -0.000 0.000 0.231 235 D C 0.572 176.857 176.300 -0.024 0.000 1.216 235 D CA 0.242 54.228 54.000 -0.022 0.000 0.813 235 D CB 1.194 41.986 40.800 -0.012 0.000 1.108 235 D HN 0.587 nan 8.370 nan 0.000 0.524 236 T N -2.921 111.619 114.554 -0.023 0.000 2.909 236 T HA 0.447 4.797 4.350 -0.000 0.000 0.299 236 T C -2.440 172.246 174.700 -0.023 0.000 1.073 236 T CA -1.679 60.409 62.100 -0.021 0.000 0.999 236 T CB 2.814 71.673 68.868 -0.015 0.000 1.098 236 T HN -0.447 nan 8.240 nan 0.000 0.477 237 P HA -0.141 nan 4.420 nan 0.000 0.218 237 P C 1.097 178.385 177.300 -0.019 0.000 1.152 237 P CA 1.263 64.350 63.100 -0.021 0.000 0.857 237 P CB 0.123 31.812 31.700 -0.018 0.000 0.787 238 E N -1.043 119.147 120.200 -0.017 0.000 2.204 238 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 238 E C 1.566 178.155 176.600 -0.018 0.000 0.989 238 E CA 0.952 57.343 56.400 -0.015 0.000 0.824 238 E CB -0.817 28.875 29.700 -0.012 0.000 0.756 238 E HN 0.336 nan 8.360 nan 0.000 0.477 239 D N -0.005 120.383 120.400 -0.021 0.000 2.149 239 D HA -0.088 4.552 4.640 -0.000 0.000 0.201 239 D C 1.978 178.260 176.300 -0.030 0.000 0.972 239 D CA 0.387 54.373 54.000 -0.024 0.000 0.835 239 D CB -0.175 40.610 40.800 -0.024 0.000 0.966 239 D HN 0.165 nan 8.370 nan 0.000 0.476 240 L N 1.114 122.319 121.223 -0.030 0.000 1.989 240 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 240 L C 2.331 179.182 176.870 -0.032 0.000 1.071 240 L CA 1.350 56.170 54.840 -0.033 0.000 0.749 240 L CB -0.093 41.949 42.059 -0.029 0.000 0.890 240 L HN -0.051 nan 8.230 nan 0.000 0.431 241 E N -0.308 119.877 120.200 -0.025 0.000 2.058 241 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 241 E C 2.000 178.585 176.600 -0.025 0.000 0.997 241 E CA 1.181 57.567 56.400 -0.022 0.000 0.801 241 E CB -0.549 29.141 29.700 -0.017 0.000 0.746 241 E HN 0.425 nan 8.360 nan 0.000 0.450 242 R N 0.990 121.474 120.500 -0.026 0.000 2.112 242 R HA -0.168 4.172 4.340 -0.000 0.000 0.242 242 R C 2.302 178.580 176.300 -0.037 0.000 1.137 242 R CA 1.945 58.029 56.100 -0.027 0.000 0.944 242 R CB -0.336 29.949 30.300 -0.025 0.000 0.857 242 R HN 0.074 nan 8.270 nan 0.000 0.435 243 V N 1.368 121.254 119.914 -0.047 0.000 2.237 243 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 243 V C 2.601 178.650 176.094 -0.075 0.000 1.046 243 V CA 2.193 64.451 62.300 -0.069 0.000 1.007 243 V CB -0.619 31.155 31.823 -0.082 0.000 0.638 243 V HN 0.434 nan 8.190 nan 0.000 0.445 244 R N 0.275 120.739 120.500 -0.059 0.000 2.096 244 R HA -0.195 4.145 4.340 -0.000 0.000 0.240 244 R C 2.426 178.705 176.300 -0.034 0.000 1.139 244 R CA 1.697 57.770 56.100 -0.045 0.000 0.952 244 R CB -0.855 29.429 30.300 -0.026 0.000 0.854 244 R HN 0.546 nan 8.270 nan 0.000 0.436 245 A N 1.474 124.276 122.820 -0.029 0.000 1.902 245 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 245 A C 1.130 178.700 177.584 -0.025 0.000 1.181 245 A CA 0.934 52.958 52.037 -0.022 0.000 0.623 245 A CB -0.258 18.731 19.000 -0.019 0.000 0.818 245 A HN 0.329 nan 8.150 nan 0.000 0.443 246 E N 0.000 120.180 120.200 -0.034 0.000 2.725 246 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 246 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 246 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 246 E HN 0.000 nan 8.360 nan 0.000 0.440