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 2cv4_1_H DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEXEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVXT DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTXL YYPXELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARXE DATA SEQUENCE SGQYRcLDWW FcWDTPASRD DVEEARRYLR RAAEKPAKLL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.240 177.300 -0.099 0.000 1.155 2 P CA 0.000 63.039 63.100 -0.102 0.000 0.800 2 P CB 0.000 31.643 31.700 -0.095 0.000 0.726 3 G N -0.487 108.239 108.800 -0.124 0.000 2.703 3 G HA2 0.568 4.526 3.960 -0.003 0.000 0.294 3 G HA3 0.568 4.526 3.960 -0.003 0.000 0.294 3 G C -1.085 173.770 174.900 -0.075 0.000 1.451 3 G CA -0.098 44.947 45.100 -0.091 0.000 0.869 3 G HN 0.742 nan 8.290 nan 0.000 0.516 4 S N -0.542 115.138 115.700 -0.033 0.000 2.584 4 S HA 0.808 5.276 4.470 -0.003 0.000 0.273 4 S C -0.262 174.351 174.600 0.020 0.000 1.311 4 S CA -0.218 57.975 58.200 -0.011 0.000 1.034 4 S CB 1.153 64.350 63.200 -0.005 0.000 0.939 4 S HN 0.615 nan 8.310 nan 0.000 0.513 5 I N 1.112 121.707 120.570 0.042 0.000 3.093 5 I HA 0.518 4.686 4.170 -0.003 0.000 0.308 5 I C -2.560 173.622 176.117 0.109 0.000 1.303 5 I CA -2.129 59.236 61.300 0.108 0.000 0.975 5 I CB 1.308 39.399 38.000 0.152 0.000 1.286 5 I HN 0.465 nan 8.210 nan 0.000 0.459 6 P HA 0.519 nan 4.420 nan 0.000 0.273 6 P C -1.320 176.074 177.300 0.156 0.000 1.250 6 P CA -0.287 62.880 63.100 0.112 0.000 0.793 6 P CB 0.424 32.180 31.700 0.093 0.000 1.011 7 L N 0.041 121.332 121.223 0.114 0.000 2.354 7 L HA 0.487 4.825 4.340 -0.003 0.000 0.264 7 L C 0.154 177.085 176.870 0.101 0.000 1.008 7 L CA -1.119 53.784 54.840 0.105 0.000 0.819 7 L CB 1.327 43.424 42.059 0.064 0.000 1.339 7 L HN 0.240 nan 8.230 nan 0.000 0.420 8 I N 1.745 122.369 120.570 0.090 0.000 2.752 8 I HA 0.036 4.204 4.170 -0.003 0.000 0.289 8 I C 1.290 177.436 176.117 0.049 0.000 1.197 8 I CA 1.563 62.906 61.300 0.071 0.000 1.432 8 I CB 0.453 38.487 38.000 0.057 0.000 1.359 8 I HN 1.007 nan 8.210 nan 0.000 0.571 9 G N 4.513 113.335 108.800 0.037 0.000 2.254 9 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.225 9 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.225 9 G C 0.140 175.053 174.900 0.021 0.000 1.003 9 G CA -0.427 44.686 45.100 0.021 0.000 0.622 9 G HN 0.610 nan 8.290 nan 0.000 0.507 10 E N 0.513 120.734 120.200 0.035 0.000 2.318 10 E HA 0.518 4.867 4.350 -0.003 0.000 0.265 10 E C 0.528 177.152 176.600 0.040 0.000 1.069 10 E CA -0.804 55.615 56.400 0.031 0.000 0.893 10 E CB 1.121 30.840 29.700 0.031 0.000 1.076 10 E HN 0.344 nan 8.360 nan 0.000 0.414 11 R N 1.408 121.930 120.500 0.037 0.000 2.594 11 R HA 0.088 4.426 4.340 -0.003 0.000 0.272 11 R C -0.667 175.692 176.300 0.099 0.000 1.074 11 R CA -0.344 55.794 56.100 0.064 0.000 1.105 11 R CB 0.374 30.704 30.300 0.051 0.000 1.008 11 R HN 0.434 nan 8.270 nan 0.000 0.472 12 F N 5.965 125.916 119.950 0.001 0.000 2.538 12 F HA 0.227 4.752 4.527 -0.003 0.000 0.371 12 F C -1.736 174.069 175.800 0.010 0.000 1.087 12 F CA -1.888 56.114 58.000 0.003 0.000 1.250 12 F CB 0.576 39.610 39.000 0.057 0.000 1.110 12 F HN 0.508 nan 8.300 nan 0.000 0.570 13 P HA -0.084 nan 4.420 nan 0.000 0.258 13 P C -0.445 176.833 177.300 -0.037 0.000 1.172 13 P CA 0.414 63.366 63.100 -0.246 0.000 0.762 13 P CB 0.350 31.809 31.700 -0.402 0.000 0.764 17 V N -0.930 118.968 119.914 -0.027 0.000 2.864 17 V HA 0.758 4.876 4.120 -0.003 0.000 0.314 17 V C -0.129 175.939 176.094 -0.043 0.000 1.073 17 V CA -0.582 61.702 62.300 -0.027 0.000 0.956 17 V CB 1.959 33.768 31.823 -0.023 0.000 1.023 17 V HN 0.586 nan 8.190 nan 0.000 0.435 18 T N 3.199 117.731 114.554 -0.036 0.000 2.795 18 T HA 0.707 5.056 4.350 -0.003 0.000 0.282 18 T C 0.171 174.844 174.700 -0.045 0.000 0.980 18 T CA 0.159 62.231 62.100 -0.048 0.000 1.012 18 T CB 1.152 69.988 68.868 -0.054 0.000 0.936 18 T HN 1.292 nan 8.240 nan 0.000 0.457 19 T N -1.073 113.452 114.554 -0.048 0.000 2.864 19 T HA 0.407 4.756 4.350 -0.003 0.000 0.289 19 T C 0.257 174.946 174.700 -0.018 0.000 1.082 19 T CA -0.869 61.213 62.100 -0.030 0.000 1.009 19 T CB 1.449 70.270 68.868 -0.079 0.000 1.234 19 T HN 0.390 nan 8.240 nan 0.000 0.526 20 D N -1.167 119.240 120.400 0.011 0.000 2.371 20 D HA -0.007 4.631 4.640 -0.003 0.000 0.234 20 D C 0.866 177.276 176.300 0.184 0.000 1.049 20 D CA 0.604 54.634 54.000 0.049 0.000 0.907 20 D CB -0.647 40.204 40.800 0.085 0.000 0.891 20 D HN 0.844 nan 8.370 nan 0.000 0.531 21 H N -1.008 118.037 119.070 -0.041 0.000 2.784 21 H HA 0.456 5.010 4.556 -0.003 0.000 0.273 21 H C 0.864 176.157 175.328 -0.059 0.000 1.112 21 H CA -0.361 55.659 56.048 -0.047 0.000 1.162 21 H CB 0.962 30.696 29.762 -0.046 0.000 1.586 21 H HN 0.270 nan 8.280 nan 0.000 0.548 22 G N 0.689 109.519 108.800 0.050 0.000 2.422 22 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.607 22 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.607 22 G C -1.050 173.827 174.900 -0.039 0.000 1.270 22 G CA -0.681 44.417 45.100 -0.005 0.000 0.992 22 G HN 0.062 nan 8.290 nan 0.000 0.499 23 V N 0.830 120.715 119.914 -0.049 0.000 2.546 23 V HA 0.648 4.766 4.120 -0.003 0.000 0.284 23 V C 0.857 176.888 176.094 -0.105 0.000 1.050 23 V CA -0.007 62.254 62.300 -0.064 0.000 0.981 23 V CB 1.023 32.820 31.823 -0.043 0.000 0.990 23 V HN 0.646 nan 8.190 nan 0.000 0.474 24 I N 3.794 124.285 120.570 -0.133 0.000 2.730 24 I HA 0.490 4.658 4.170 -0.003 0.000 0.298 24 I C -0.354 175.682 176.117 -0.135 0.000 1.089 24 I CA -0.878 60.293 61.300 -0.214 0.000 1.041 24 I CB 2.454 40.236 38.000 -0.363 0.000 1.235 24 I HN 0.471 nan 8.210 nan 0.000 0.423 25 K N 5.683 126.018 120.400 -0.109 0.000 2.235 25 K HA 0.633 4.951 4.320 -0.003 0.000 0.266 25 K C -1.461 175.109 176.600 -0.050 0.000 0.980 25 K CA -0.539 55.720 56.287 -0.047 0.000 0.849 25 K CB 1.207 33.700 32.500 -0.011 0.000 1.098 25 K HN 0.502 nan 8.250 nan 0.000 0.445 26 L N 6.426 127.645 121.223 -0.007 0.000 2.317 26 L HA 0.412 4.751 4.340 -0.003 0.000 0.281 26 L C -1.560 175.414 176.870 0.174 0.000 1.024 26 L CA -1.821 53.022 54.840 0.005 0.000 0.810 26 L CB 1.870 43.924 42.059 -0.009 0.000 1.240 26 L HN 0.575 nan 8.230 nan 0.000 0.427 27 P HA 0.057 nan 4.420 nan 0.000 0.261 27 P C 0.221 177.590 177.300 0.115 0.000 1.268 27 P CA 0.078 63.273 63.100 0.159 0.000 0.833 27 P CB 0.488 32.383 31.700 0.325 0.000 1.231 28 D N -0.012 120.428 120.400 0.067 0.000 2.192 28 D HA -0.265 4.373 4.640 -0.003 0.000 0.189 28 D C 1.929 178.204 176.300 -0.042 0.000 1.007 28 D CA 1.367 55.381 54.000 0.023 0.000 0.859 28 D CB -1.439 39.369 40.800 0.013 0.000 0.936 28 D HN 0.321 nan 8.370 nan 0.000 0.447 29 H N -0.842 118.101 119.070 -0.211 0.000 2.426 29 H HA -0.178 4.377 4.556 -0.003 0.000 0.298 29 H C 1.464 176.508 175.328 -0.473 0.000 1.107 29 H CA 1.451 57.269 56.048 -0.382 0.000 1.298 29 H CB -0.049 29.375 29.762 -0.564 0.000 1.377 29 H HN 0.311 nan 8.280 nan 0.000 0.519 30 Y N -1.009 119.281 120.300 -0.018 0.000 2.389 30 Y HA -0.004 4.543 4.550 -0.004 0.000 0.292 30 Y C 2.863 178.785 175.900 0.037 0.000 1.117 30 Y CA 0.501 58.620 58.100 0.031 0.000 1.195 30 Y CB -0.239 38.314 38.460 0.155 0.000 1.076 30 Y HN -0.070 nan 8.280 nan 0.000 0.548 31 V N 0.212 120.221 119.914 0.159 0.000 2.332 31 V HA -0.315 3.803 4.120 -0.003 0.000 0.248 31 V C 2.337 178.448 176.094 0.029 0.000 1.055 31 V CA 2.353 64.707 62.300 0.091 0.000 1.038 31 V CB -1.100 30.763 31.823 0.067 0.000 0.651 31 V HN 0.568 nan 8.190 nan 0.000 0.450 32 S N -0.121 115.561 115.700 -0.030 0.000 2.419 32 S HA -0.266 4.202 4.470 -0.003 0.000 0.233 32 S C 1.714 176.282 174.600 -0.054 0.000 1.016 32 S CA 1.413 59.579 58.200 -0.057 0.000 0.974 32 S CB -0.421 62.716 63.200 -0.105 0.000 0.786 32 S HN 0.751 nan 8.310 nan 0.000 0.492 33 Q N 0.564 120.330 119.800 -0.056 0.000 2.392 33 Q HA 0.323 4.661 4.340 -0.003 0.000 0.203 33 Q C 1.178 177.211 176.000 0.056 0.000 0.917 33 Q CA 0.208 56.001 55.803 -0.016 0.000 0.939 33 Q CB 0.134 28.857 28.738 -0.025 0.000 1.063 33 Q HN 0.753 nan 8.270 nan 0.000 0.516 34 G N 1.770 110.617 108.800 0.078 0.000 2.160 34 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.244 34 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.244 34 G C -0.196 174.819 174.900 0.191 0.000 1.022 34 G CA 0.169 45.337 45.100 0.113 0.000 0.741 34 G HN 0.156 nan 8.290 nan 0.000 0.508 35 K N -1.164 119.374 120.400 0.231 0.000 2.156 35 K HA 0.556 4.874 4.320 -0.003 0.000 0.250 35 K C -0.308 176.532 176.600 0.399 0.000 0.955 35 K CA -0.925 55.560 56.287 0.330 0.000 0.855 35 K CB 1.159 33.858 32.500 0.331 0.000 1.101 35 K HN 0.091 nan 8.250 nan 0.000 0.434 36 W N 2.315 123.670 121.300 0.093 0.000 2.332 36 W HA 0.363 5.021 4.660 -0.003 0.000 0.351 36 W C -0.065 176.454 176.519 0.000 0.000 1.195 36 W CA -0.282 57.072 57.345 0.015 0.000 1.334 36 W CB 0.343 29.786 29.460 -0.029 0.000 1.206 36 W HN 0.409 nan 8.180 nan 0.000 0.637 37 F N -0.605 119.318 119.950 -0.045 0.000 2.599 37 F HA 0.802 5.328 4.527 -0.003 0.000 0.311 37 F C -1.514 174.152 175.800 -0.224 0.000 1.076 37 F CA -1.689 56.102 58.000 -0.348 0.000 0.937 37 F CB 0.697 39.115 39.000 -0.970 0.000 1.282 37 F HN -0.047 nan 8.300 nan 0.000 0.460 38 V N 3.998 123.842 119.914 -0.117 0.000 2.409 38 V HA 0.434 4.552 4.120 -0.003 0.000 0.291 38 V C -0.683 175.408 176.094 -0.005 0.000 1.020 38 V CA -0.700 61.529 62.300 -0.118 0.000 0.848 38 V CB 1.568 33.275 31.823 -0.194 0.000 0.990 38 V HN 0.888 nan 8.190 nan 0.000 0.430 39 L N 7.339 128.620 121.223 0.096 0.000 2.296 39 L HA 0.757 5.095 4.340 -0.003 0.000 0.286 39 L C -1.108 175.854 176.870 0.153 0.000 1.023 39 L CA -0.404 54.482 54.840 0.076 0.000 0.812 39 L CB 0.917 43.085 42.059 0.181 0.000 1.223 39 L HN 0.686 nan 8.230 nan 0.000 0.421 40 F N 2.310 122.190 119.950 -0.116 0.000 2.547 40 F HA 0.760 5.286 4.527 -0.002 0.000 0.316 40 F C -0.314 175.494 175.800 0.014 0.000 1.121 40 F CA -0.774 57.169 58.000 -0.096 0.000 0.911 40 F CB 1.316 40.171 39.000 -0.241 0.000 1.179 40 F HN 0.406 nan 8.300 nan 0.000 0.443 41 S N 1.076 116.821 115.700 0.075 0.000 2.608 41 S HA 0.750 5.218 4.470 -0.003 0.000 0.291 41 S C -1.375 173.170 174.600 -0.091 0.000 1.146 41 S CA -0.632 57.622 58.200 0.089 0.000 1.043 41 S CB 1.258 64.538 63.200 0.134 0.000 1.037 41 S HN 0.793 nan 8.310 nan 0.000 0.520 42 H N 0.645 119.852 119.070 0.228 0.000 2.768 42 H HA 0.445 4.999 4.556 -0.004 0.000 0.371 42 H C -1.969 173.465 175.328 0.177 0.000 1.151 42 H CA -1.623 54.576 56.048 0.251 0.000 1.165 42 H CB 1.781 31.760 29.762 0.362 0.000 1.722 42 H HN 0.396 nan 8.280 nan 0.000 0.543 43 P HA 0.013 nan 4.420 nan 0.000 0.217 43 P C -0.317 177.088 177.300 0.175 0.000 1.151 43 P CA 1.054 64.281 63.100 0.212 0.000 0.828 43 P CB 0.820 32.626 31.700 0.176 0.000 0.788 44 A N -0.856 121.984 122.820 0.033 0.000 2.594 44 A HA 0.432 4.750 4.320 -0.003 0.000 0.296 44 A C -1.218 176.110 177.584 -0.426 0.000 1.061 44 A CA -0.661 51.297 52.037 -0.131 0.000 0.689 44 A CB 0.605 19.427 19.000 -0.297 0.000 1.280 44 A HN -0.189 nan 8.150 nan 0.000 0.406 45 D N 0.057 120.101 120.400 -0.592 0.000 2.361 45 D HA 0.445 5.083 4.640 -0.003 0.000 0.239 45 D C 0.399 175.972 176.300 -1.212 0.000 1.200 45 D CA 0.568 53.679 54.000 -1.480 0.000 0.915 45 D CB -0.140 40.154 40.800 -0.844 0.000 1.170 45 D HN 0.560 nan 8.370 nan 0.000 0.444 46 F N -1.746 117.029 119.950 -1.958 0.000 3.091 46 F HA -0.253 4.272 4.527 -0.003 0.000 0.288 46 F C 0.576 176.028 175.800 -0.580 0.000 0.907 46 F CA 0.705 58.102 58.000 -1.004 0.000 1.028 46 F CB -2.081 36.521 39.000 -0.664 0.000 1.022 46 F HN 0.197 nan 8.300 nan 0.000 0.665 47 T N -3.406 110.919 114.554 -0.382 0.000 2.863 47 T HA 0.583 4.932 4.350 -0.003 0.000 0.285 47 T C -1.408 173.290 174.700 -0.003 0.000 1.009 47 T CA -1.977 60.031 62.100 -0.154 0.000 0.989 47 T CB 2.709 71.492 68.868 -0.142 0.000 1.004 47 T HN -0.260 nan 8.240 nan 0.000 0.455 48 P HA -0.114 nan 4.420 nan 0.000 0.211 48 P C 0.948 178.337 177.300 0.150 0.000 1.181 48 P CA 0.475 63.627 63.100 0.086 0.000 0.929 48 P CB -0.275 31.461 31.700 0.061 0.000 0.789 52 T N 1.324 116.026 114.554 0.247 0.000 2.788 52 T HA -0.048 4.300 4.350 -0.003 0.000 0.268 52 T C 1.515 176.326 174.700 0.186 0.000 1.044 52 T CA 1.808 64.020 62.100 0.186 0.000 1.139 52 T CB -0.288 68.666 68.868 0.143 0.000 0.867 52 T HN 0.473 nan 8.240 nan 0.000 0.454 53 E N 0.154 120.515 120.200 0.267 0.000 2.072 53 E HA 0.015 4.363 4.350 -0.003 0.000 0.191 53 E C 1.854 178.645 176.600 0.318 0.000 0.985 53 E CA 0.945 57.486 56.400 0.234 0.000 0.801 53 E CB -0.280 29.650 29.700 0.383 0.000 0.750 53 E HN 0.492 nan 8.360 nan 0.000 0.452 54 F N 0.685 120.781 119.950 0.242 0.000 2.102 54 F HA -0.211 4.314 4.527 -0.003 0.000 0.298 54 F C 2.349 178.281 175.800 0.220 0.000 1.105 54 F CA 0.828 58.988 58.000 0.267 0.000 1.239 54 F CB -0.694 38.236 39.000 -0.116 0.000 0.991 54 F HN -0.130 nan 8.300 nan 0.000 0.474 55 V N -1.113 118.962 119.914 0.270 0.000 2.332 55 V HA -0.312 3.806 4.120 -0.003 0.000 0.248 55 V C 2.551 178.728 176.094 0.138 0.000 1.055 55 V CA 2.100 64.496 62.300 0.160 0.000 1.038 55 V CB -0.925 30.971 31.823 0.122 0.000 0.651 55 V HN 0.436 nan 8.190 nan 0.000 0.450 56 S N -0.777 114.975 115.700 0.087 0.000 2.368 56 S HA -0.176 4.292 4.470 -0.003 0.000 0.225 56 S C 1.885 176.475 174.600 -0.017 0.000 1.030 56 S CA 1.581 59.769 58.200 -0.020 0.000 0.999 56 S CB -0.398 62.718 63.200 -0.140 0.000 0.844 56 S HN 0.478 nan 8.310 nan 0.000 0.459 57 F N 1.987 121.948 119.950 0.017 0.000 2.134 57 F HA 0.096 4.621 4.527 -0.003 0.000 0.299 57 F C 2.623 178.571 175.800 0.247 0.000 1.097 57 F CA 0.834 58.839 58.000 0.009 0.000 1.264 57 F CB -1.050 37.764 39.000 -0.308 0.000 1.001 57 F HN 0.288 nan 8.300 nan 0.000 0.479 58 A N 0.223 123.334 122.820 0.484 0.000 1.865 58 A HA -0.208 4.110 4.320 -0.003 0.000 0.217 58 A C 2.361 180.125 177.584 0.301 0.000 1.191 58 A CA 1.581 53.838 52.037 0.366 0.000 0.623 58 A CB -0.696 18.407 19.000 0.171 0.000 0.826 58 A HN 0.236 nan 8.150 nan 0.000 0.444 59 R N -0.624 119.998 120.500 0.203 0.000 2.200 59 R HA -0.083 4.255 4.340 -0.003 0.000 0.234 59 R C 1.240 177.638 176.300 0.164 0.000 1.127 59 R CA 1.329 57.518 56.100 0.149 0.000 0.989 59 R CB -0.229 30.123 30.300 0.086 0.000 0.869 59 R HN 0.501 nan 8.270 nan 0.000 0.459 60 R N -0.854 119.776 120.500 0.216 0.000 2.507 60 R HA 0.060 4.398 4.340 -0.003 0.000 0.298 60 R C 1.065 177.574 176.300 0.349 0.000 0.999 60 R CA -0.203 56.004 56.100 0.177 0.000 1.082 60 R CB 0.136 30.484 30.300 0.081 0.000 1.246 60 R HN 0.249 nan 8.270 nan 0.000 0.553 61 Y N 1.761 122.235 120.300 0.289 0.000 2.224 61 Y HA -0.199 4.349 4.550 -0.003 0.000 0.289 61 Y C 1.985 178.034 175.900 0.249 0.000 1.146 61 Y CA 1.388 59.691 58.100 0.339 0.000 1.182 61 Y CB 0.445 39.081 38.460 0.293 0.000 0.983 61 Y HN 0.001 nan 8.280 nan 0.000 0.524 62 E N 0.378 120.627 120.200 0.083 0.000 2.110 62 E HA -0.204 4.144 4.350 -0.003 0.000 0.193 62 E C 1.698 178.263 176.600 -0.059 0.000 0.988 62 E CA 1.358 57.743 56.400 -0.025 0.000 0.804 62 E CB -0.342 29.381 29.700 0.039 0.000 0.745 62 E HN 0.616 nan 8.360 nan 0.000 0.458 63 D N -0.108 120.255 120.400 -0.061 0.000 2.117 63 D HA -0.121 4.517 4.640 -0.003 0.000 0.197 63 D C 1.883 178.038 176.300 -0.242 0.000 0.987 63 D CA 0.726 54.636 54.000 -0.151 0.000 0.829 63 D CB -0.375 40.276 40.800 -0.249 0.000 0.961 63 D HN 0.149 nan 8.370 nan 0.000 0.460 64 F N 1.409 121.280 119.950 -0.131 0.000 2.134 64 F HA -0.127 4.398 4.527 -0.002 0.000 0.299 64 F C 2.615 178.310 175.800 -0.174 0.000 1.097 64 F CA 0.835 58.743 58.000 -0.152 0.000 1.264 64 F CB -0.417 38.513 39.000 -0.116 0.000 1.001 64 F HN -0.116 nan 8.300 nan 0.000 0.479 65 Q N 0.343 120.090 119.800 -0.089 0.000 2.096 65 Q HA -0.177 4.161 4.340 -0.003 0.000 0.204 65 Q C 2.307 178.273 176.000 -0.056 0.000 0.982 65 Q CA 1.430 57.154 55.803 -0.131 0.000 0.850 65 Q CB -0.565 28.020 28.738 -0.254 0.000 0.901 65 Q HN 0.456 nan 8.270 nan 0.000 0.422 66 R N 0.089 120.555 120.500 -0.056 0.000 2.115 66 R HA 0.007 4.345 4.340 -0.003 0.000 0.230 66 R C 2.209 178.485 176.300 -0.039 0.000 1.111 66 R CA 0.621 56.700 56.100 -0.036 0.000 0.976 66 R CB -0.162 30.120 30.300 -0.029 0.000 0.870 66 R HN 0.209 nan 8.270 nan 0.000 0.445 67 L N -0.247 120.940 121.223 -0.060 0.000 2.554 67 L HA 0.137 4.475 4.340 -0.003 0.000 0.226 67 L C 0.866 177.682 176.870 -0.090 0.000 1.137 67 L CA 0.356 55.138 54.840 -0.098 0.000 0.863 67 L CB 0.089 42.053 42.059 -0.158 0.000 0.985 67 L HN 0.423 nan 8.230 nan 0.000 0.451 68 G N 0.723 109.512 108.800 -0.019 0.000 2.212 68 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.255 68 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.255 68 G C -0.239 174.717 174.900 0.093 0.000 1.062 68 G CA 0.024 45.148 45.100 0.041 0.000 0.815 68 G HN 0.107 nan 8.290 nan 0.000 0.497 69 V N 0.372 120.342 119.914 0.093 0.000 2.487 69 V HA 0.537 4.655 4.120 -0.003 0.000 0.298 69 V C -0.203 175.964 176.094 0.121 0.000 1.028 69 V CA -1.128 61.265 62.300 0.155 0.000 0.860 69 V CB 1.937 33.887 31.823 0.211 0.000 0.991 69 V HN 0.296 nan 8.190 nan 0.000 0.427 70 D N 3.163 123.615 120.400 0.086 0.000 2.268 70 D HA 0.674 5.312 4.640 -0.003 0.000 0.249 70 D C -0.707 175.505 176.300 -0.145 0.000 1.008 70 D CA -0.201 53.825 54.000 0.043 0.000 0.939 70 D CB 2.320 43.191 40.800 0.118 0.000 1.170 70 D HN 0.306 nan 8.370 nan 0.000 0.468 71 L N 1.587 122.732 121.223 -0.129 0.000 2.342 71 L HA 0.653 4.991 4.340 -0.003 0.000 0.271 71 L C -0.284 176.405 176.870 -0.302 0.000 1.008 71 L CA -0.824 53.788 54.840 -0.380 0.000 0.818 71 L CB 2.466 44.079 42.059 -0.743 0.000 1.296 71 L HN 0.222 nan 8.230 nan 0.000 0.427 72 I N 0.673 120.984 120.570 -0.433 0.000 2.667 72 I HA 0.494 4.662 4.170 -0.003 0.000 0.288 72 I C -0.219 175.415 176.117 -0.806 0.000 1.267 72 I CA -0.132 60.925 61.300 -0.406 0.000 1.055 72 I CB 1.790 39.624 38.000 -0.278 0.000 1.294 72 I HN 0.669 nan 8.210 nan 0.000 0.429 73 G N 6.222 114.535 108.800 -0.813 0.000 2.543 73 G HA2 0.688 4.646 3.960 -0.003 0.000 0.290 73 G HA3 0.688 4.646 3.960 -0.003 0.000 0.290 73 G C -1.488 173.187 174.900 -0.375 0.000 1.310 73 G CA -0.630 43.847 45.100 -1.039 0.000 1.025 73 G HN 0.634 nan 8.290 nan 0.000 0.502 74 L N -0.141 120.994 121.223 -0.146 0.000 2.639 74 L HA 0.556 4.894 4.340 -0.003 0.000 0.264 74 L C -0.574 176.411 176.870 0.191 0.000 0.948 74 L CA -0.438 54.429 54.840 0.045 0.000 0.912 74 L CB 1.784 43.866 42.059 0.038 0.000 1.294 74 L HN 0.710 nan 8.230 nan 0.000 0.412 75 S N 2.111 117.944 115.700 0.222 0.000 2.632 75 S HA 0.576 5.044 4.470 -0.003 0.000 0.289 75 S C 0.523 175.276 174.600 0.255 0.000 1.115 75 S CA -0.517 57.842 58.200 0.265 0.000 0.889 75 S CB 2.078 65.434 63.200 0.260 0.000 1.116 75 S HN 0.393 nan 8.310 nan 0.000 0.486 76 V N 1.798 121.836 119.914 0.207 0.000 3.306 76 V HA 0.103 4.221 4.120 -0.003 0.000 0.264 76 V C 0.881 177.042 176.094 0.111 0.000 1.149 76 V CA 0.719 63.103 62.300 0.141 0.000 1.143 76 V CB -0.680 31.220 31.823 0.127 0.000 0.767 76 V HN 0.698 nan 8.190 nan 0.000 0.476 77 D N 0.930 121.420 120.400 0.150 0.000 2.398 77 D HA 0.237 4.875 4.640 -0.003 0.000 0.247 77 D C 0.624 176.827 176.300 -0.162 0.000 1.227 77 D CA 0.384 54.419 54.000 0.060 0.000 0.980 77 D CB 1.238 42.105 40.800 0.111 0.000 1.106 77 D HN 0.403 nan 8.370 nan 0.000 0.493 78 S N -1.030 114.567 115.700 -0.171 0.000 2.624 78 S HA 0.109 4.577 4.470 -0.003 0.000 0.263 78 S C 1.528 175.783 174.600 -0.576 0.000 1.287 78 S CA -0.593 57.453 58.200 -0.258 0.000 0.990 78 S CB 1.157 64.378 63.200 0.034 0.000 0.950 78 S HN 0.338 nan 8.310 nan 0.000 0.561 79 V N -1.396 118.140 119.914 -0.630 0.000 2.626 79 V HA -0.049 4.069 4.120 -0.003 0.000 0.252 79 V C 1.819 177.647 176.094 -0.443 0.000 1.067 79 V CA 1.259 63.208 62.300 -0.585 0.000 1.081 79 V CB -1.632 29.869 31.823 -0.536 0.000 0.686 79 V HN 0.762 nan 8.190 nan 0.000 0.468 80 F N 1.771 121.704 119.950 -0.029 0.000 2.102 80 F HA -0.070 4.455 4.527 -0.004 0.000 0.298 80 F C 2.859 178.722 175.800 0.106 0.000 1.105 80 F CA 1.861 59.885 58.000 0.040 0.000 1.239 80 F CB -1.382 37.633 39.000 0.026 0.000 0.991 80 F HN 0.081 nan 8.300 nan 0.000 0.474 81 S N -1.126 114.716 115.700 0.237 0.000 2.368 81 S HA -0.201 4.267 4.470 -0.003 0.000 0.225 81 S C 1.821 176.631 174.600 0.349 0.000 1.030 81 S CA 1.289 59.675 58.200 0.309 0.000 0.999 81 S CB -0.480 62.864 63.200 0.240 0.000 0.844 81 S HN 0.358 nan 8.310 nan 0.000 0.459 82 H N 1.445 120.585 119.070 0.116 0.000 2.290 82 H HA 0.012 4.566 4.556 -0.002 0.000 0.298 82 H C 2.080 177.462 175.328 0.090 0.000 1.087 82 H CA 1.222 57.334 56.048 0.107 0.000 1.291 82 H CB -0.708 29.072 29.762 0.029 0.000 1.369 82 H HN 0.361 nan 8.280 nan 0.000 0.492 83 I N 0.259 120.958 120.570 0.214 0.000 2.202 83 I HA -0.227 3.941 4.170 -0.003 0.000 0.242 83 I C 2.267 178.498 176.117 0.190 0.000 1.091 83 I CA 1.034 62.424 61.300 0.151 0.000 1.368 83 I CB -0.180 37.893 38.000 0.122 0.000 1.058 83 I HN 0.080 nan 8.210 nan 0.000 0.410 84 K N 0.074 120.640 120.400 0.277 0.000 2.103 84 K HA -0.237 4.082 4.320 -0.003 0.000 0.207 84 K C 1.769 178.630 176.600 0.435 0.000 1.048 84 K CA 1.370 57.879 56.287 0.370 0.000 0.930 84 K CB -0.636 32.138 32.500 0.457 0.000 0.716 84 K HN 0.442 nan 8.250 nan 0.000 0.444 85 W N 2.399 123.667 121.300 -0.053 0.000 2.379 85 W HA -0.085 4.574 4.660 -0.002 0.000 0.307 85 W C 1.748 178.121 176.519 -0.244 0.000 1.200 85 W CA 1.186 58.147 57.345 -0.640 0.000 1.297 85 W CB -0.247 28.607 29.460 -1.009 0.000 1.140 85 W HN -0.031 nan 8.180 nan 0.000 0.507 86 K N 0.035 120.354 120.400 -0.135 0.000 2.097 86 K HA -0.244 4.074 4.320 -0.003 0.000 0.206 86 K C 2.039 178.606 176.600 -0.054 0.000 1.049 86 K CA 1.844 57.982 56.287 -0.248 0.000 0.933 86 K CB -0.442 31.949 32.500 -0.182 0.000 0.717 86 K HN 0.314 nan 8.250 nan 0.000 0.442 87 E N 0.091 120.340 120.200 0.082 0.000 2.077 87 E HA -0.236 4.113 4.350 -0.003 0.000 0.193 87 E C 1.863 178.587 176.600 0.206 0.000 0.989 87 E CA 1.173 57.649 56.400 0.127 0.000 0.800 87 E CB -0.207 29.595 29.700 0.170 0.000 0.746 87 E HN 0.426 nan 8.360 nan 0.000 0.452 88 W N 1.182 122.563 121.300 0.135 0.000 2.358 88 W HA -0.134 4.524 4.660 -0.002 0.000 0.303 88 W C 1.911 178.545 176.519 0.192 0.000 1.208 88 W CA 1.704 59.201 57.345 0.252 0.000 1.274 88 W CB -0.117 29.532 29.460 0.316 0.000 1.138 88 W HN 0.052 nan 8.180 nan 0.000 0.515 89 I N 0.367 121.188 120.570 0.417 0.000 2.226 89 I HA -0.302 3.866 4.170 -0.003 0.000 0.245 89 I C 2.449 178.543 176.117 -0.038 0.000 1.100 89 I CA 1.946 63.358 61.300 0.186 0.000 1.374 89 I CB -0.715 37.260 38.000 -0.042 0.000 1.057 89 I HN 0.113 nan 8.210 nan 0.000 0.413 90 E N 1.146 121.317 120.200 -0.049 0.000 2.072 90 E HA -0.268 4.080 4.350 -0.003 0.000 0.191 90 E C 2.374 178.897 176.600 -0.129 0.000 0.985 90 E CA 1.097 57.449 56.400 -0.080 0.000 0.801 90 E CB 0.054 29.718 29.700 -0.061 0.000 0.750 90 E HN 0.310 nan 8.360 nan 0.000 0.452 91 R N -1.183 119.217 120.500 -0.166 0.000 2.127 91 R HA -0.076 4.262 4.340 -0.003 0.000 0.217 91 R C 1.631 177.599 176.300 -0.552 0.000 1.074 91 R CA 1.365 57.280 56.100 -0.309 0.000 0.991 91 R CB 0.014 30.137 30.300 -0.294 0.000 0.895 91 R HN 0.247 nan 8.270 nan 0.000 0.450 92 H N -0.929 117.794 119.070 -0.579 0.000 2.486 92 H HA 0.200 4.754 4.556 -0.003 0.000 0.287 92 H C 1.312 176.416 175.328 -0.374 0.000 1.010 92 H CA 1.098 56.761 56.048 -0.641 0.000 1.324 92 H CB 0.551 29.502 29.762 -1.353 0.000 1.446 92 H HN 0.124 nan 8.280 nan 0.000 0.537 93 I N -0.882 119.570 120.570 -0.196 0.000 4.057 93 I HA 0.193 4.361 4.170 -0.003 0.000 0.334 93 I C 1.099 177.177 176.117 -0.065 0.000 1.308 93 I CA 0.472 61.730 61.300 -0.070 0.000 1.125 93 I CB 0.572 38.581 38.000 0.016 0.000 1.034 93 I HN 0.394 nan 8.210 nan 0.000 0.401 94 G N 2.477 111.215 108.800 -0.103 0.000 2.168 94 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.257 94 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.257 94 G C 0.142 175.012 174.900 -0.050 0.000 0.997 94 G CA 0.580 45.632 45.100 -0.079 0.000 0.708 94 G HN 0.346 nan 8.290 nan 0.000 0.520 95 V N -0.403 119.484 119.914 -0.045 0.000 2.540 95 V HA 0.832 4.950 4.120 -0.003 0.000 0.302 95 V C 0.264 176.322 176.094 -0.061 0.000 1.035 95 V CA -0.852 61.428 62.300 -0.032 0.000 0.873 95 V CB 1.611 33.433 31.823 -0.002 0.000 0.992 95 V HN 0.581 nan 8.190 nan 0.000 0.428 96 R N 5.295 125.755 120.500 -0.067 0.000 2.297 96 R HA 0.550 4.888 4.340 -0.003 0.000 0.308 96 R C -1.116 175.083 176.300 -0.168 0.000 1.029 96 R CA -0.657 55.380 56.100 -0.105 0.000 0.929 96 R CB 1.167 31.418 30.300 -0.082 0.000 1.046 96 R HN 0.703 nan 8.270 nan 0.000 0.461 97 I N 8.233 128.648 120.570 -0.258 0.000 2.337 97 I HA 0.184 4.352 4.170 -0.003 0.000 0.291 97 I C -1.314 174.498 176.117 -0.508 0.000 1.046 97 I CA -2.522 58.494 61.300 -0.474 0.000 1.324 97 I CB 1.664 39.329 38.000 -0.558 0.000 1.409 97 I HN 0.667 nan 8.210 nan 0.000 0.494 98 P HA 0.022 nan 4.420 nan 0.000 0.245 98 P C 0.094 177.203 177.300 -0.318 0.000 1.203 98 P CA 0.403 63.249 63.100 -0.423 0.000 0.792 98 P CB 0.114 31.485 31.700 -0.548 0.000 0.997 99 F N 1.007 120.800 119.950 -0.263 0.000 2.380 99 F HA 0.748 5.273 4.527 -0.004 0.000 0.319 99 F C -2.418 173.179 175.800 -0.338 0.000 1.113 99 F CA -3.523 54.361 58.000 -0.193 0.000 1.056 99 F CB -0.918 37.977 39.000 -0.175 0.000 1.289 99 F HN -0.280 nan 8.300 nan 0.000 0.515 100 P HA 0.436 nan 4.420 nan 0.000 0.278 100 P C -0.950 176.224 177.300 -0.209 0.000 1.266 100 P CA -0.242 62.457 63.100 -0.669 0.000 0.807 100 P CB 2.067 33.360 31.700 -0.679 0.000 1.094 101 I N 0.957 121.418 120.570 -0.182 0.000 2.499 101 I HA 0.359 4.527 4.170 -0.003 0.000 0.288 101 I C 0.493 176.626 176.117 0.028 0.000 1.048 101 I CA -1.100 60.144 61.300 -0.093 0.000 1.062 101 I CB 1.906 39.776 38.000 -0.216 0.000 1.238 101 I HN 0.152 nan 8.210 nan 0.000 0.426 102 I N 4.945 125.526 120.570 0.018 0.000 2.556 102 I HA 0.208 4.376 4.170 -0.003 0.000 0.284 102 I C 0.726 177.002 176.117 0.266 0.000 1.114 102 I CA 0.106 61.453 61.300 0.079 0.000 1.418 102 I CB 0.987 39.001 38.000 0.024 0.000 1.394 102 I HN 0.641 nan 8.210 nan 0.000 0.552 103 A N 4.921 127.822 122.820 0.134 0.000 2.252 103 A HA 0.364 4.683 4.320 -0.003 0.000 0.309 103 A C -0.347 177.240 177.584 0.005 0.000 1.285 103 A CA -0.310 51.716 52.037 -0.018 0.000 0.900 103 A CB 0.337 19.173 19.000 -0.273 0.000 1.157 103 A HN 0.700 nan 8.150 nan 0.000 0.536 104 D N 3.369 123.794 120.400 0.042 0.000 2.739 104 D HA 0.351 4.990 4.640 -0.003 0.000 0.335 104 D C -1.993 174.325 176.300 0.030 0.000 1.216 104 D CA -1.575 52.448 54.000 0.039 0.000 0.808 104 D CB 0.817 41.658 40.800 0.068 0.000 1.121 104 D HN 0.195 nan 8.370 nan 0.000 0.499 105 P HA -0.133 nan 4.420 nan 0.000 0.220 105 P C 0.990 178.297 177.300 0.012 0.000 1.144 105 P CA 0.988 64.093 63.100 0.009 0.000 0.800 105 P CB 0.347 32.049 31.700 0.003 0.000 0.772 106 Q N -2.630 117.177 119.800 0.012 0.000 2.217 106 Q HA 0.245 4.583 4.340 -0.003 0.000 0.217 106 Q C 1.347 177.353 176.000 0.010 0.000 0.844 106 Q CA 0.628 56.436 55.803 0.008 0.000 0.957 106 Q CB 0.409 29.151 28.738 0.007 0.000 1.127 106 Q HN 0.255 nan 8.270 nan 0.000 0.503 107 G N 0.592 109.404 108.800 0.020 0.000 2.179 107 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.260 107 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.260 107 G C 1.046 175.962 174.900 0.026 0.000 0.977 107 G CA 1.006 46.122 45.100 0.027 0.000 0.641 107 G HN 0.353 nan 8.290 nan 0.000 0.533 108 T N 0.550 115.116 114.554 0.019 0.000 2.607 108 T HA -0.165 4.184 4.350 -0.003 0.000 0.267 108 T C 2.562 177.271 174.700 0.016 0.000 1.049 108 T CA 2.181 64.289 62.100 0.013 0.000 1.162 108 T CB -0.358 68.515 68.868 0.008 0.000 0.863 108 T HN 0.402 nan 8.240 nan 0.000 0.424 109 V N 1.848 121.776 119.914 0.023 0.000 2.295 109 V HA -0.167 3.951 4.120 -0.003 0.000 0.246 109 V C 2.930 179.047 176.094 0.039 0.000 1.049 109 V CA 1.668 63.983 62.300 0.025 0.000 1.024 109 V CB -1.395 30.451 31.823 0.040 0.000 0.648 109 V HN 0.552 nan 8.190 nan 0.000 0.447 110 A N -0.032 122.825 122.820 0.062 0.000 1.883 110 A HA -0.280 4.038 4.320 -0.003 0.000 0.217 110 A C 2.391 180.025 177.584 0.084 0.000 1.186 110 A CA 2.275 54.367 52.037 0.091 0.000 0.624 110 A CB -0.539 18.515 19.000 0.090 0.000 0.822 110 A HN 0.498 nan 8.150 nan 0.000 0.444 111 R N -1.372 119.160 120.500 0.054 0.000 2.070 111 R HA -0.112 4.226 4.340 -0.003 0.000 0.233 111 R C 2.452 178.771 176.300 0.031 0.000 1.137 111 R CA 1.624 57.751 56.100 0.045 0.000 0.945 111 R CB -0.264 30.052 30.300 0.027 0.000 0.845 111 R HN 0.439 nan 8.270 nan 0.000 0.430 112 R N 0.914 121.418 120.500 0.006 0.000 2.159 112 R HA -0.065 4.273 4.340 -0.003 0.000 0.237 112 R C 1.282 177.553 176.300 -0.048 0.000 1.131 112 R CA 1.449 57.532 56.100 -0.029 0.000 0.982 112 R CB -0.290 29.979 30.300 -0.052 0.000 0.868 112 R HN 0.249 nan 8.270 nan 0.000 0.453 113 L N -0.829 120.386 121.223 -0.013 0.000 2.628 113 L HA 0.317 4.655 4.340 -0.003 0.000 0.229 113 L C 0.870 177.859 176.870 0.198 0.000 1.137 113 L CA 0.251 55.096 54.840 0.009 0.000 0.909 113 L CB 0.157 42.190 42.059 -0.044 0.000 1.137 113 L HN 0.489 nan 8.230 nan 0.000 0.470 114 G N 0.867 109.754 108.800 0.146 0.000 2.249 114 G HA2 -0.299 3.660 3.960 -0.003 0.000 0.273 114 G HA3 -0.299 3.660 3.960 -0.003 0.000 0.273 114 G C 0.600 175.663 174.900 0.271 0.000 1.036 114 G CA 0.240 45.445 45.100 0.174 0.000 0.824 114 G HN 0.388 nan 8.290 nan 0.000 0.504 115 L N -1.113 120.265 121.223 0.259 0.000 2.627 115 L HA 0.338 4.676 4.340 -0.003 0.000 0.232 115 L C 0.997 177.969 176.870 0.169 0.000 1.150 115 L CA -0.192 54.796 54.840 0.246 0.000 0.917 115 L CB 0.270 42.478 42.059 0.248 0.000 1.104 115 L HN 0.204 nan 8.230 nan 0.000 0.445 116 L N 0.183 121.524 121.223 0.197 0.000 2.353 116 L HA 0.272 4.610 4.340 -0.003 0.000 0.269 116 L C 0.483 177.487 176.870 0.225 0.000 1.085 116 L CA 0.034 54.966 54.840 0.153 0.000 0.938 116 L CB -0.193 41.922 42.059 0.093 0.000 1.312 116 L HN 0.116 nan 8.230 nan 0.000 0.429 117 H N 1.351 120.436 119.070 0.025 0.000 2.344 117 H HA 0.397 4.951 4.556 -0.004 0.000 0.333 117 H C 0.378 175.708 175.328 0.003 0.000 1.607 117 H CA -0.336 55.709 56.048 -0.005 0.000 1.455 117 H CB 0.962 30.714 29.762 -0.017 0.000 1.716 117 H HN 0.506 nan 8.280 nan 0.000 0.646 118 A N 0.401 123.295 122.820 0.124 0.000 2.577 118 A HA 0.048 4.366 4.320 -0.003 0.000 0.280 118 A C 1.104 178.727 177.584 0.064 0.000 1.331 118 A CA -0.044 52.029 52.037 0.060 0.000 0.935 118 A CB -0.175 18.833 19.000 0.013 0.000 1.082 118 A HN 0.737 nan 8.150 nan 0.000 0.525 119 E N -0.170 120.086 120.200 0.093 0.000 2.481 119 E HA 0.232 4.580 4.350 -0.003 0.000 0.198 119 E C -0.936 175.709 176.600 0.076 0.000 1.027 119 E CA 0.177 56.625 56.400 0.079 0.000 0.900 119 E CB 0.277 30.032 29.700 0.092 0.000 0.993 119 E HN 0.322 nan 8.360 nan 0.000 0.482 120 S N -1.047 114.697 115.700 0.074 0.000 2.615 120 S HA 0.143 4.611 4.470 -0.003 0.000 0.333 120 S C -0.616 174.011 174.600 0.044 0.000 0.834 120 S CA -0.279 57.962 58.200 0.068 0.000 0.788 120 S CB 1.038 64.304 63.200 0.110 0.000 1.061 120 S HN 0.196 nan 8.310 nan 0.000 0.497 121 A N 2.570 125.400 122.820 0.017 0.000 2.305 121 A HA 0.522 4.840 4.320 -0.003 0.000 0.236 121 A C 0.825 178.376 177.584 -0.056 0.000 1.392 121 A CA 1.003 53.037 52.037 -0.006 0.000 1.205 121 A CB -0.885 18.109 19.000 -0.009 0.000 0.881 121 A HN 1.295 nan 8.150 nan 0.000 0.558 122 T N -3.189 111.319 114.554 -0.076 0.000 2.843 122 T HA 0.409 4.757 4.350 -0.003 0.000 0.337 122 T C -1.037 173.552 174.700 -0.186 0.000 1.754 122 T CA -0.430 61.514 62.100 -0.259 0.000 1.052 122 T CB 0.384 68.941 68.868 -0.518 0.000 1.588 122 T HN 0.780 nan 8.240 nan 0.000 0.493 123 H N -0.002 119.094 119.070 0.044 0.000 3.418 123 H HA -0.101 4.453 4.556 -0.002 0.000 0.315 123 H C 0.481 175.844 175.328 0.059 0.000 0.904 123 H CA 0.833 56.912 56.048 0.051 0.000 0.965 123 H CB -1.910 27.876 29.762 0.041 0.000 1.519 123 H HN 1.031 nan 8.280 nan 0.000 0.341 124 T N 1.946 116.586 114.554 0.144 0.000 2.779 124 T HA 0.141 4.489 4.350 -0.003 0.000 0.348 124 T C 1.541 176.294 174.700 0.088 0.000 1.090 124 T CA 0.114 62.280 62.100 0.110 0.000 1.111 124 T CB 0.762 69.706 68.868 0.126 0.000 1.026 124 T HN 0.318 nan 8.240 nan 0.000 0.547 125 V N 2.119 122.046 119.914 0.021 0.000 3.319 125 V HA 0.135 4.253 4.120 -0.003 0.000 0.303 125 V C 1.358 177.461 176.094 0.015 0.000 1.094 125 V CA -0.331 61.944 62.300 -0.042 0.000 1.106 125 V CB 0.409 32.027 31.823 -0.341 0.000 1.099 125 V HN 0.659 nan 8.190 nan 0.000 0.476 126 R N 1.826 122.342 120.500 0.027 0.000 4.164 126 R HA 0.219 4.557 4.340 -0.003 0.000 0.195 126 R C 0.344 176.639 176.300 -0.007 0.000 1.712 126 R CA 0.015 56.117 56.100 0.004 0.000 1.457 126 R CB -0.210 30.134 30.300 0.074 0.000 1.387 126 R HN 0.853 nan 8.270 nan 0.000 0.785 127 G N 0.311 109.094 108.800 -0.029 0.000 2.367 127 G HA2 0.425 4.383 3.960 -0.003 0.000 0.314 127 G HA3 0.425 4.383 3.960 -0.003 0.000 0.314 127 G C -0.627 174.144 174.900 -0.214 0.000 1.130 127 G CA -0.279 44.685 45.100 -0.227 0.000 0.864 127 G HN 0.143 nan 8.290 nan 0.000 0.486 128 V N 1.801 121.453 119.914 -0.436 0.000 2.588 128 V HA 0.545 4.663 4.120 -0.003 0.000 0.304 128 V C -1.125 174.757 176.094 -0.353 0.000 1.042 128 V CA -0.631 61.551 62.300 -0.197 0.000 0.877 128 V CB 1.512 33.257 31.823 -0.131 0.000 0.996 128 V HN 0.607 nan 8.190 nan 0.000 0.425 129 F N 4.518 124.440 119.950 -0.046 0.000 2.493 129 F HA 0.627 5.152 4.527 -0.003 0.000 0.329 129 F C 0.086 175.813 175.800 -0.122 0.000 1.126 129 F CA -0.621 57.355 58.000 -0.040 0.000 0.937 129 F CB 1.714 40.765 39.000 0.085 0.000 1.146 129 F HN 0.217 nan 8.300 nan 0.000 0.442 130 I N 4.730 125.331 120.570 0.051 0.000 2.328 130 I HA 0.407 4.575 4.170 -0.003 0.000 0.287 130 I C -0.964 175.070 176.117 -0.139 0.000 1.012 130 I CA -0.802 60.481 61.300 -0.028 0.000 1.195 130 I CB 1.214 39.257 38.000 0.072 0.000 1.350 130 I HN 0.201 nan 8.210 nan 0.000 0.464 131 V N 5.184 124.826 119.914 -0.453 0.000 2.417 131 V HA 0.244 4.362 4.120 -0.003 0.000 0.291 131 V C -0.113 175.548 176.094 -0.722 0.000 1.024 131 V CA -0.768 61.133 62.300 -0.665 0.000 0.861 131 V CB 1.777 32.807 31.823 -1.323 0.000 0.985 131 V HN 0.760 nan 8.190 nan 0.000 0.436 132 D N 4.395 124.227 120.400 -0.947 0.000 2.433 132 D HA 0.359 4.997 4.640 -0.003 0.000 0.255 132 D C 1.199 176.901 176.300 -0.998 0.000 1.226 132 D CA -0.057 52.861 54.000 -1.803 0.000 1.015 132 D CB 1.250 40.956 40.800 -1.824 0.000 1.091 132 D HN 0.490 nan 8.370 nan 0.000 0.527 133 A N -0.478 121.770 122.820 -0.954 0.000 2.178 133 A HA -0.132 4.186 4.320 -0.003 0.000 0.218 133 A C 1.632 179.129 177.584 -0.145 0.000 1.157 133 A CA 1.096 52.978 52.037 -0.257 0.000 0.689 133 A CB -0.754 18.243 19.000 -0.005 0.000 0.787 133 A HN 0.624 nan 8.150 nan 0.000 0.465 134 R N -1.668 118.706 120.500 -0.211 0.000 2.609 134 R HA 0.415 4.754 4.340 -0.003 0.000 0.326 134 R C 0.923 177.177 176.300 -0.078 0.000 1.090 134 R CA 0.387 56.427 56.100 -0.100 0.000 1.072 134 R CB -0.683 29.568 30.300 -0.082 0.000 1.330 134 R HN 0.528 nan 8.270 nan 0.000 0.572 135 G N 0.653 109.400 108.800 -0.088 0.000 2.155 135 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.257 135 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.257 135 G C 0.064 174.953 174.900 -0.018 0.000 0.983 135 G CA 0.321 45.421 45.100 -0.000 0.000 0.676 135 G HN 0.234 nan 8.290 nan 0.000 0.528 136 V N 1.636 121.474 119.914 -0.125 0.000 2.439 136 V HA 0.447 4.565 4.120 -0.003 0.000 0.282 136 V C 1.183 177.200 176.094 -0.128 0.000 1.039 136 V CA -0.788 61.457 62.300 -0.092 0.000 0.913 136 V CB 1.618 33.374 31.823 -0.110 0.000 0.983 136 V HN 0.305 nan 8.190 nan 0.000 0.460 137 I N 6.185 126.752 120.570 -0.005 0.000 2.587 137 I HA 0.171 4.339 4.170 -0.003 0.000 0.284 137 I C 1.182 177.302 176.117 0.006 0.000 1.134 137 I CA 0.057 61.385 61.300 0.047 0.000 1.410 137 I CB 0.456 38.569 38.000 0.188 0.000 1.392 137 I HN 0.624 nan 8.210 nan 0.000 0.545 138 R N 3.467 123.959 120.500 -0.014 0.000 2.344 138 R HA 0.326 4.664 4.340 -0.003 0.000 0.209 138 R C 0.021 176.349 176.300 0.046 0.000 0.886 138 R CA 0.293 56.399 56.100 0.010 0.000 1.040 138 R CB 0.725 31.034 30.300 0.015 0.000 1.114 138 R HN 0.596 nan 8.270 nan 0.000 0.547 142 Y N 1.538 121.908 120.300 0.118 0.000 2.594 142 Y HA 0.488 5.036 4.550 -0.003 0.000 0.338 142 Y C -0.463 175.524 175.900 0.145 0.000 1.019 142 Y CA -0.458 57.697 58.100 0.093 0.000 1.306 142 Y CB 1.030 39.528 38.460 0.064 0.000 1.094 142 Y HN 0.309 nan 8.280 nan 0.000 0.534 143 Y N 4.517 124.850 120.300 0.056 0.000 2.326 143 Y HA 0.359 4.907 4.550 -0.003 0.000 0.324 143 Y C -1.630 174.305 175.900 0.058 0.000 1.291 143 Y CA -1.989 56.139 58.100 0.046 0.000 1.348 143 Y CB 0.892 39.360 38.460 0.014 0.000 1.294 143 Y HN 0.329 nan 8.280 nan 0.000 0.525 147 L N 2.106 123.404 121.223 0.125 0.000 2.406 147 L HA 0.721 5.059 4.340 -0.003 0.000 0.270 147 L C 0.027 177.026 176.870 0.214 0.000 0.982 147 L CA 0.212 55.144 54.840 0.154 0.000 0.843 147 L CB 1.153 43.295 42.059 0.140 0.000 1.225 147 L HN 0.196 nan 8.230 nan 0.000 0.412 148 G N 4.744 113.638 108.800 0.157 0.000 2.491 148 G HA2 0.246 4.204 3.960 -0.003 0.000 0.242 148 G HA3 0.246 4.204 3.960 -0.003 0.000 0.242 148 G C 0.199 175.139 174.900 0.066 0.000 1.266 148 G CA -0.425 44.742 45.100 0.110 0.000 0.844 148 G HN 0.738 nan 8.290 nan 0.000 0.571 149 R N -0.390 120.015 120.500 -0.157 0.000 2.801 149 R HA 0.213 4.551 4.340 -0.003 0.000 0.273 149 R C -0.291 175.852 176.300 -0.262 0.000 1.080 149 R CA -0.567 55.226 56.100 -0.510 0.000 1.197 149 R CB 0.468 30.372 30.300 -0.660 0.000 1.109 149 R HN 0.342 nan 8.270 nan 0.000 0.535 150 L N 2.315 123.390 121.223 -0.247 0.000 2.321 150 L HA 0.140 4.478 4.340 -0.003 0.000 0.272 150 L C 0.548 177.273 176.870 -0.242 0.000 1.050 150 L CA 0.019 54.772 54.840 -0.145 0.000 0.893 150 L CB 1.390 43.437 42.059 -0.019 0.000 1.272 150 L HN 0.516 nan 8.230 nan 0.000 0.435 151 V N 2.780 122.484 119.914 -0.351 0.000 2.380 151 V HA -0.246 3.873 4.120 -0.003 0.000 0.251 151 V C 1.704 177.630 176.094 -0.281 0.000 1.063 151 V CA 1.965 63.993 62.300 -0.453 0.000 1.055 151 V CB -0.648 30.777 31.823 -0.664 0.000 0.657 151 V HN 0.739 nan 8.190 nan 0.000 0.455 152 D N -0.209 120.059 120.400 -0.219 0.000 2.221 152 D HA -0.196 4.443 4.640 -0.003 0.000 0.204 152 D C 2.185 178.388 176.300 -0.161 0.000 0.982 152 D CA 1.491 55.373 54.000 -0.196 0.000 0.857 152 D CB -0.032 40.718 40.800 -0.082 0.000 0.934 152 D HN 0.553 nan 8.370 nan 0.000 0.475 153 E N 1.128 121.267 120.200 -0.102 0.000 2.106 153 E HA -0.102 4.246 4.350 -0.003 0.000 0.192 153 E C 2.149 178.711 176.600 -0.063 0.000 0.984 153 E CA 0.600 56.972 56.400 -0.045 0.000 0.806 153 E CB -0.357 29.342 29.700 -0.003 0.000 0.750 153 E HN 0.302 nan 8.360 nan 0.000 0.458 154 I N 0.188 120.707 120.570 -0.085 0.000 2.286 154 I HA -0.270 3.898 4.170 -0.003 0.000 0.248 154 I C 2.278 178.353 176.117 -0.069 0.000 1.115 154 I CA 0.901 62.193 61.300 -0.014 0.000 1.392 154 I CB -0.309 37.736 38.000 0.075 0.000 1.065 154 I HN 0.153 nan 8.210 nan 0.000 0.418 155 L N 0.207 121.236 121.223 -0.323 0.000 2.093 155 L HA -0.185 4.153 4.340 -0.003 0.000 0.208 155 L C 2.802 179.370 176.870 -0.503 0.000 1.085 155 L CA 1.230 55.628 54.840 -0.736 0.000 0.755 155 L CB -0.519 40.635 42.059 -1.508 0.000 0.904 155 L HN 0.187 nan 8.230 nan 0.000 0.435 156 R N 0.512 120.867 120.500 -0.242 0.000 2.081 156 R HA -0.155 4.183 4.340 -0.003 0.000 0.235 156 R C 2.310 178.640 176.300 0.049 0.000 1.131 156 R CA 1.445 57.589 56.100 0.073 0.000 0.960 156 R CB -0.216 30.167 30.300 0.138 0.000 0.856 156 R HN 0.284 nan 8.270 nan 0.000 0.436 157 I N 0.070 120.639 120.570 -0.002 0.000 2.142 157 I HA -0.279 3.889 4.170 -0.003 0.000 0.240 157 I C 2.253 178.352 176.117 -0.030 0.000 1.078 157 I CA 1.133 62.440 61.300 0.011 0.000 1.343 157 I CB -0.185 37.833 38.000 0.029 0.000 1.046 157 I HN 0.019 nan 8.210 nan 0.000 0.405 158 V N 0.869 120.734 119.914 -0.081 0.000 2.343 158 V HA -0.296 3.822 4.120 -0.003 0.000 0.247 158 V C 2.495 178.407 176.094 -0.304 0.000 1.051 158 V CA 1.980 64.142 62.300 -0.231 0.000 1.036 158 V CB -0.691 31.004 31.823 -0.214 0.000 0.654 158 V HN 0.366 nan 8.190 nan 0.000 0.451 159 K N 1.295 121.601 120.400 -0.156 0.000 2.002 159 K HA -0.118 4.200 4.320 -0.003 0.000 0.209 159 K C 2.106 178.646 176.600 -0.102 0.000 1.048 159 K CA 1.962 58.210 56.287 -0.065 0.000 0.930 159 K CB -0.901 31.716 32.500 0.195 0.000 0.714 159 K HN 0.350 nan 8.250 nan 0.000 0.438 160 A N 0.454 123.224 122.820 -0.083 0.000 1.908 160 A HA -0.135 4.183 4.320 -0.003 0.000 0.218 160 A C 2.116 179.564 177.584 -0.227 0.000 1.181 160 A CA 1.646 53.526 52.037 -0.263 0.000 0.627 160 A CB -0.737 18.157 19.000 -0.176 0.000 0.818 160 A HN 0.327 nan 8.150 nan 0.000 0.445 161 L N -0.232 120.916 121.223 -0.125 0.000 2.056 161 L HA -0.108 4.230 4.340 -0.003 0.000 0.207 161 L C 2.326 179.185 176.870 -0.018 0.000 1.078 161 L CA 1.982 56.810 54.840 -0.020 0.000 0.749 161 L CB -0.658 41.474 42.059 0.122 0.000 0.901 161 L HN 0.369 nan 8.230 nan 0.000 0.433 162 K N -1.077 119.218 120.400 -0.175 0.000 2.097 162 K HA -0.127 4.192 4.320 -0.003 0.000 0.205 162 K C 2.109 178.664 176.600 -0.075 0.000 1.050 162 K CA 0.987 57.194 56.287 -0.134 0.000 0.938 162 K CB -0.201 32.108 32.500 -0.318 0.000 0.718 162 K HN 0.259 nan 8.250 nan 0.000 0.442 163 L N 0.230 121.374 121.223 -0.132 0.000 2.017 163 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 163 L C 2.531 179.331 176.870 -0.118 0.000 1.073 163 L CA 1.494 56.253 54.840 -0.134 0.000 0.745 163 L CB -0.867 41.046 42.059 -0.243 0.000 0.894 163 L HN 0.372 nan 8.230 nan 0.000 0.432 164 G N -0.451 108.262 108.800 -0.145 0.000 2.446 164 G HA2 -0.300 3.659 3.960 -0.003 0.000 0.217 164 G HA3 -0.300 3.659 3.960 -0.003 0.000 0.217 164 G C 1.107 175.996 174.900 -0.019 0.000 1.168 164 G CA 1.033 46.075 45.100 -0.097 0.000 0.771 164 G HN 0.303 nan 8.290 nan 0.000 0.551 165 D N 0.673 121.087 120.400 0.024 0.000 2.092 165 D HA -0.144 4.494 4.640 -0.003 0.000 0.193 165 D C 3.033 179.363 176.300 0.049 0.000 0.994 165 D CA 1.871 55.910 54.000 0.064 0.000 0.828 165 D CB -0.519 40.364 40.800 0.139 0.000 0.963 165 D HN 0.454 nan 8.370 nan 0.000 0.450 166 S N -0.186 115.538 115.700 0.039 0.000 2.406 166 S HA -0.044 4.424 4.470 -0.003 0.000 0.228 166 S C 1.990 176.606 174.600 0.027 0.000 1.020 166 S CA 0.530 58.751 58.200 0.035 0.000 0.965 166 S CB -0.406 62.811 63.200 0.028 0.000 0.798 166 S HN 0.241 nan 8.310 nan 0.000 0.488 167 L N 0.346 121.577 121.223 0.015 0.000 2.607 167 L HA 0.328 4.666 4.340 -0.003 0.000 0.228 167 L C 0.165 177.055 176.870 0.034 0.000 1.123 167 L CA -0.169 54.685 54.840 0.023 0.000 0.890 167 L CB -0.434 41.632 42.059 0.012 0.000 1.103 167 L HN 0.186 nan 8.230 nan 0.000 0.468 168 K N 1.712 122.129 120.400 0.029 0.000 3.419 168 K HA -0.156 4.163 4.320 -0.003 0.000 0.272 168 K C -0.507 176.118 176.600 0.041 0.000 0.973 168 K CA 0.456 56.764 56.287 0.035 0.000 0.749 168 K CB -0.899 31.627 32.500 0.043 0.000 1.403 168 K HN 0.224 nan 8.250 nan 0.000 0.456 169 R N -0.479 120.031 120.500 0.017 0.000 2.771 169 R HA 0.624 4.962 4.340 -0.003 0.000 0.274 169 R C -0.509 175.777 176.300 -0.024 0.000 0.987 169 R CA -0.510 55.600 56.100 0.018 0.000 0.908 169 R CB 1.920 32.225 30.300 0.007 0.000 1.213 169 R HN 0.272 nan 8.270 nan 0.000 0.468 170 A N 1.333 124.143 122.820 -0.017 0.000 2.279 170 A HA 0.602 4.920 4.320 -0.003 0.000 0.303 170 A C -0.390 177.134 177.584 -0.100 0.000 1.108 170 A CA -0.520 51.489 52.037 -0.047 0.000 0.830 170 A CB 0.949 19.933 19.000 -0.027 0.000 1.106 170 A HN 0.316 nan 8.150 nan 0.000 0.493 171 V N 3.832 123.668 119.914 -0.130 0.000 2.370 171 V HA 0.358 4.476 4.120 -0.003 0.000 0.283 171 V C -1.787 174.267 176.094 -0.066 0.000 1.023 171 V CA -1.154 61.029 62.300 -0.196 0.000 0.857 171 V CB 1.026 32.675 31.823 -0.289 0.000 0.985 171 V HN 0.931 nan 8.190 nan 0.000 0.443 172 P HA 0.232 nan 4.420 nan 0.000 0.271 172 P C -0.261 177.098 177.300 0.099 0.000 1.233 172 P CA -0.232 62.897 63.100 0.049 0.000 0.789 172 P CB 0.804 32.551 31.700 0.078 0.000 0.951 173 A N 1.356 124.215 122.820 0.064 0.000 2.498 173 A HA 0.104 4.422 4.320 -0.003 0.000 0.239 173 A C 0.729 178.369 177.584 0.094 0.000 1.068 173 A CA 0.285 52.364 52.037 0.070 0.000 0.766 173 A CB -0.774 18.252 19.000 0.042 0.000 1.003 173 A HN 0.729 nan 8.150 nan 0.000 0.497 174 D N -0.919 119.540 120.400 0.097 0.000 3.012 174 D HA -0.180 4.458 4.640 -0.003 0.000 0.222 174 D C -0.266 176.095 176.300 0.101 0.000 1.167 174 D CA 1.549 55.596 54.000 0.078 0.000 0.854 174 D CB -1.783 39.034 40.800 0.028 0.000 1.107 174 D HN 0.778 nan 8.370 nan 0.000 0.421 175 W N 2.731 124.021 121.300 -0.016 0.000 2.193 175 W HA 0.206 4.864 4.660 -0.003 0.000 0.338 175 W C -1.397 175.113 176.519 -0.014 0.000 1.310 175 W CA -1.031 56.303 57.345 -0.019 0.000 1.243 175 W CB 0.550 30.001 29.460 -0.015 0.000 1.165 175 W HN -0.136 nan 8.180 nan 0.000 0.566 176 P HA -0.004 nan 4.420 nan 0.000 0.255 176 P C -0.502 176.418 177.300 -0.633 0.000 1.357 176 P CA 0.646 62.832 63.100 -1.523 0.000 0.839 176 P CB 0.185 30.882 31.700 -1.672 0.000 1.356 177 N N 0.791 119.297 118.700 -0.324 0.000 2.535 177 N HA 0.064 4.803 4.740 -0.003 0.000 0.294 177 N C -0.048 175.398 175.510 -0.107 0.000 1.408 177 N CA -0.320 52.614 53.050 -0.194 0.000 0.927 177 N CB -0.423 37.975 38.487 -0.149 0.000 1.276 177 N HN 0.142 nan 8.380 nan 0.000 0.505 178 N N 0.843 119.494 118.700 -0.083 0.000 2.454 178 N HA -0.025 4.713 4.740 -0.003 0.000 0.260 178 N C 1.040 176.512 175.510 -0.063 0.000 1.218 178 N CA 0.260 53.289 53.050 -0.034 0.000 0.904 178 N CB 0.892 39.383 38.487 0.005 0.000 1.065 178 N HN 0.135 nan 8.380 nan 0.000 0.462 179 E N 2.305 122.476 120.200 -0.049 0.000 2.204 179 E HA -0.136 4.212 4.350 -0.003 0.000 0.195 179 E C 1.095 177.647 176.600 -0.080 0.000 0.990 179 E CA 1.010 57.376 56.400 -0.056 0.000 0.821 179 E CB 0.072 29.749 29.700 -0.037 0.000 0.750 179 E HN 0.678 nan 8.360 nan 0.000 0.477 180 I N 0.343 120.855 120.570 -0.097 0.000 2.339 180 I HA -0.079 4.090 4.170 -0.003 0.000 0.245 180 I C 2.081 178.030 176.117 -0.281 0.000 1.096 180 I CA 0.871 62.069 61.300 -0.169 0.000 1.408 180 I CB 0.086 37.992 38.000 -0.157 0.000 1.092 180 I HN 0.121 nan 8.210 nan 0.000 0.423 181 I N -2.423 117.962 120.570 -0.309 0.000 3.966 181 I HA 0.540 4.708 4.170 -0.003 0.000 0.324 181 I C 1.125 177.129 176.117 -0.188 0.000 1.517 181 I CA -0.040 61.003 61.300 -0.429 0.000 1.117 181 I CB 0.254 37.667 38.000 -0.978 0.000 1.190 181 I HN 0.234 nan 8.210 nan 0.000 0.466 182 G N 3.857 112.584 108.800 -0.122 0.000 2.646 182 G HA2 -0.410 3.548 3.960 -0.003 0.000 0.324 182 G HA3 -0.410 3.548 3.960 -0.003 0.000 0.324 182 G C 0.709 175.546 174.900 -0.105 0.000 1.195 182 G CA 1.048 46.088 45.100 -0.101 0.000 0.976 182 G HN 0.778 nan 8.290 nan 0.000 0.546 183 E N 1.593 121.749 120.200 -0.073 0.000 2.476 183 E HA 0.431 4.779 4.350 -0.003 0.000 0.196 183 E C 1.260 178.069 176.600 0.348 0.000 1.029 183 E CA 0.214 56.586 56.400 -0.046 0.000 0.896 183 E CB 0.121 29.739 29.700 -0.135 0.000 1.012 183 E HN 0.868 nan 8.360 nan 0.000 0.475 184 G N 1.603 110.545 108.800 0.236 0.000 2.559 184 G HA2 0.277 4.235 3.960 -0.003 0.000 0.235 184 G HA3 0.277 4.235 3.960 -0.003 0.000 0.235 184 G C -0.396 174.689 174.900 0.308 0.000 1.266 184 G CA -0.281 45.006 45.100 0.311 0.000 0.847 184 G HN 0.135 nan 8.290 nan 0.000 0.583 185 L N 1.074 122.455 121.223 0.264 0.000 2.334 185 L HA 0.439 4.777 4.340 -0.003 0.000 0.276 185 L C 0.010 176.993 176.870 0.190 0.000 1.014 185 L CA -0.856 54.057 54.840 0.121 0.000 0.815 185 L CB 2.024 44.093 42.059 0.017 0.000 1.268 185 L HN 0.354 nan 8.230 nan 0.000 0.428 186 I N 2.325 122.967 120.570 0.120 0.000 2.474 186 I HA 0.141 4.309 4.170 -0.003 0.000 0.287 186 I C -0.001 176.207 176.117 0.151 0.000 1.048 186 I CA -0.431 60.966 61.300 0.161 0.000 1.383 186 I CB 1.526 39.536 38.000 0.016 0.000 1.412 186 I HN 0.189 nan 8.210 nan 0.000 0.531 187 V N 8.170 128.220 119.914 0.228 0.000 2.555 187 V HA 0.145 4.263 4.120 -0.003 0.000 0.286 187 V C -2.017 174.161 176.094 0.139 0.000 1.044 187 V CA -1.527 60.899 62.300 0.209 0.000 1.026 187 V CB 0.448 32.440 31.823 0.282 0.000 0.981 187 V HN 0.614 nan 8.190 nan 0.000 0.480 188 P HA 0.064 nan 4.420 nan 0.000 0.260 188 P C -2.313 175.058 177.300 0.117 0.000 1.172 188 P CA -0.527 62.624 63.100 0.086 0.000 0.760 188 P CB -0.228 31.514 31.700 0.070 0.000 0.773 189 P HA 0.118 nan 4.420 nan 0.000 0.267 189 P C -2.490 174.946 177.300 0.226 0.000 1.200 189 P CA -1.188 62.041 63.100 0.215 0.000 0.772 189 P CB -0.671 31.175 31.700 0.244 0.000 0.855 190 P HA 0.070 nan 4.420 nan 0.000 0.269 190 P C 0.705 178.130 177.300 0.209 0.000 1.215 190 P CA 0.205 63.438 63.100 0.221 0.000 0.780 190 P CB 0.018 31.859 31.700 0.234 0.000 0.898 191 T N -3.530 111.093 114.554 0.115 0.000 3.084 191 T HA 0.236 4.584 4.350 -0.003 0.000 0.270 191 T C 0.334 175.057 174.700 0.038 0.000 1.008 191 T CA -0.075 62.079 62.100 0.091 0.000 0.900 191 T CB -0.547 68.361 68.868 0.068 0.000 1.084 191 T HN 0.565 nan 8.240 nan 0.000 0.538 192 T N -1.968 112.589 114.554 0.006 0.000 2.903 192 T HA 0.496 4.844 4.350 -0.003 0.000 0.299 192 T C 0.586 175.224 174.700 -0.102 0.000 1.093 192 T CA -0.702 61.375 62.100 -0.038 0.000 1.002 192 T CB 2.459 71.311 68.868 -0.026 0.000 1.127 192 T HN -0.039 nan 8.240 nan 0.000 0.488 193 E N 0.688 120.809 120.200 -0.131 0.000 2.065 193 E HA -0.242 4.106 4.350 -0.003 0.000 0.201 193 E C 1.236 177.738 176.600 -0.163 0.000 1.016 193 E CA 2.023 58.307 56.400 -0.194 0.000 0.818 193 E CB -0.021 29.593 29.700 -0.144 0.000 0.749 193 E HN 0.677 nan 8.360 nan 0.000 0.453 194 D N 0.109 120.450 120.400 -0.098 0.000 2.104 194 D HA -0.176 4.462 4.640 -0.003 0.000 0.194 194 D C 2.048 178.311 176.300 -0.061 0.000 0.994 194 D CA 1.089 55.046 54.000 -0.072 0.000 0.830 194 D CB -0.221 40.551 40.800 -0.047 0.000 0.959 194 D HN 0.291 nan 8.370 nan 0.000 0.452 195 Q N 0.415 120.187 119.800 -0.047 0.000 2.030 195 Q HA -0.135 4.204 4.340 -0.003 0.000 0.204 195 Q C 2.302 178.296 176.000 -0.010 0.000 0.986 195 Q CA 1.555 57.348 55.803 -0.016 0.000 0.843 195 Q CB -0.198 28.548 28.738 0.013 0.000 0.904 195 Q HN 0.222 nan 8.270 nan 0.000 0.420 196 A N 1.302 124.087 122.820 -0.059 0.000 1.917 196 A HA -0.238 4.081 4.320 -0.003 0.000 0.219 196 A C 2.033 179.577 177.584 -0.067 0.000 1.182 196 A CA 1.511 53.502 52.037 -0.078 0.000 0.633 196 A CB -0.462 18.200 19.000 -0.563 0.000 0.819 196 A HN 0.218 nan 8.150 nan 0.000 0.448 197 R N -0.906 119.525 120.500 -0.116 0.000 2.075 197 R HA -0.042 4.296 4.340 -0.003 0.000 0.232 197 R C 2.450 178.736 176.300 -0.022 0.000 1.126 197 R CA 1.133 57.191 56.100 -0.071 0.000 0.963 197 R CB -0.463 29.791 30.300 -0.077 0.000 0.858 197 R HN 0.512 nan 8.270 nan 0.000 0.435 198 A N 1.240 124.046 122.820 -0.024 0.000 2.070 198 A HA -0.109 4.209 4.320 -0.003 0.000 0.220 198 A C 1.288 178.866 177.584 -0.009 0.000 1.159 198 A CA 0.645 52.672 52.037 -0.018 0.000 0.656 198 A CB -0.243 18.743 19.000 -0.024 0.000 0.800 198 A HN 0.155 nan 8.150 nan 0.000 0.453 202 S N 0.786 116.486 115.700 0.001 0.000 3.116 202 S HA 0.217 4.685 4.470 -0.003 0.000 0.367 202 S C 1.506 176.131 174.600 0.042 0.000 1.202 202 S CA 1.622 59.828 58.200 0.009 0.000 1.018 202 S CB -0.486 62.714 63.200 -0.001 0.000 0.726 202 S HN 0.877 nan 8.310 nan 0.000 0.506 203 G N 4.547 113.355 108.800 0.014 0.000 3.947 203 G HA2 -0.390 3.568 3.960 -0.003 0.000 0.365 203 G HA3 -0.390 3.568 3.960 -0.003 0.000 0.365 203 G C 0.895 175.784 174.900 -0.019 0.000 1.532 203 G CA 0.957 46.062 45.100 0.009 0.000 1.426 203 G HN 0.690 nan 8.290 nan 0.000 0.794 204 Q N -0.321 119.495 119.800 0.026 0.000 2.425 204 Q HA 0.148 4.486 4.340 -0.003 0.000 0.204 204 Q C 0.311 176.068 176.000 -0.405 0.000 0.933 204 Q CA 0.424 56.165 55.803 -0.105 0.000 0.939 204 Q CB 0.447 29.187 28.738 0.003 0.000 1.044 204 Q HN 0.707 nan 8.270 nan 0.000 0.513 205 Y N 0.872 121.061 120.300 -0.185 0.000 2.723 205 Y HA 0.238 4.786 4.550 -0.003 0.000 0.374 205 Y C -0.222 175.406 175.900 -0.453 0.000 1.062 205 Y CA -0.819 57.113 58.100 -0.279 0.000 1.321 205 Y CB 0.120 38.483 38.460 -0.162 0.000 1.405 205 Y HN -0.134 nan 8.280 nan 0.000 0.583 206 R N 0.157 120.232 120.500 -0.707 0.000 2.587 206 R HA 0.065 4.403 4.340 -0.003 0.000 0.268 206 R C -0.707 175.060 176.300 -0.888 0.000 0.978 206 R CA 0.507 56.059 56.100 -0.913 0.000 1.097 206 R CB -0.274 29.191 30.300 -1.391 0.000 0.917 206 R HN 0.345 nan 8.270 nan 0.000 0.414 207 c N 2.944 121.287 118.600 -0.429 0.000 2.535 207 c HA 0.310 4.878 4.570 -0.003 0.000 0.319 207 c C 1.440 175.477 174.090 -0.088 0.000 1.171 207 c CA -0.843 55.397 56.329 -0.147 0.000 1.394 207 c CB 1.356 43.831 42.510 -0.059 0.000 1.990 207 c HN 0.892 nan 8.230 nan 0.000 0.466 208 L N 0.994 122.149 121.223 -0.112 0.000 2.307 208 L HA 0.204 4.542 4.340 -0.003 0.000 0.211 208 L C 0.544 177.222 176.870 -0.321 0.000 1.099 208 L CA 1.425 56.099 54.840 -0.277 0.000 0.816 208 L CB 0.013 41.698 42.059 -0.623 0.000 0.952 208 L HN 0.696 nan 8.230 nan 0.000 0.455 209 D N -2.457 117.690 120.400 -0.422 0.000 2.692 209 D HA 0.047 4.685 4.640 -0.003 0.000 0.290 209 D C 0.051 176.107 176.300 -0.408 0.000 1.281 209 D CA -0.556 53.131 54.000 -0.522 0.000 0.804 209 D CB 0.625 40.793 40.800 -1.053 0.000 1.331 209 D HN 0.022 nan 8.370 nan 0.000 0.432 210 W N 0.963 122.216 121.300 -0.079 0.000 2.465 210 W HA -0.005 4.653 4.660 -0.003 0.000 0.268 210 W C 1.146 177.732 176.519 0.112 0.000 1.242 210 W CA 0.340 57.711 57.345 0.044 0.000 1.248 210 W CB -0.769 28.761 29.460 0.117 0.000 1.118 210 W HN 0.489 nan 8.180 nan 0.000 0.587 211 W N -1.476 119.600 121.300 -0.375 0.000 3.278 211 W HA 0.295 4.953 4.660 -0.003 0.000 0.308 211 W C -0.635 175.871 176.519 -0.023 0.000 1.253 211 W CA -0.596 56.602 57.345 -0.245 0.000 1.759 211 W CB -1.213 27.775 29.460 -0.786 0.000 1.093 211 W HN -0.218 nan 8.180 nan 0.000 0.648 212 F N 2.683 122.289 119.950 -0.574 0.000 2.686 212 F HA 0.492 5.017 4.527 -0.003 0.000 0.365 212 F C -0.933 174.844 175.800 -0.039 0.000 1.196 212 F CA -1.630 56.144 58.000 -0.376 0.000 1.198 212 F CB -0.182 38.325 39.000 -0.822 0.000 1.454 212 F HN -0.268 nan 8.300 nan 0.000 0.539 213 c N 2.687 121.551 118.600 0.439 0.000 2.562 213 c HA 0.846 5.414 4.570 -0.003 0.000 0.332 213 c C -0.782 173.647 174.090 0.565 0.000 1.201 213 c CA -0.574 56.011 56.329 0.425 0.000 1.803 213 c CB 0.868 43.541 42.510 0.271 0.000 2.328 213 c HN 0.899 nan 8.230 nan 0.000 0.500 214 W N 1.825 123.252 121.300 0.210 0.000 2.989 214 W HA 0.691 5.349 4.660 -0.003 0.000 0.344 214 W C -1.661 174.756 176.519 -0.170 0.000 1.233 214 W CA -0.580 56.816 57.345 0.085 0.000 1.187 214 W CB 0.430 29.973 29.460 0.137 0.000 1.443 214 W HN 0.680 nan 8.180 nan 0.000 0.573 215 D N -0.511 119.830 120.400 -0.099 0.000 2.895 215 D HA 0.597 5.235 4.640 -0.003 0.000 0.320 215 D C -0.855 175.502 176.300 0.095 0.000 1.249 215 D CA -0.338 53.498 54.000 -0.274 0.000 0.997 215 D CB 1.185 41.609 40.800 -0.626 0.000 1.430 215 D HN 0.572 nan 8.370 nan 0.000 0.558 216 T N -2.582 111.984 114.554 0.020 0.000 3.418 216 T HA 0.440 4.789 4.350 -0.003 0.000 0.315 216 T C -2.118 172.615 174.700 0.056 0.000 1.447 216 T CA -0.904 61.258 62.100 0.102 0.000 1.641 216 T CB 1.050 69.979 68.868 0.102 0.000 0.904 216 T HN 0.314 nan 8.240 nan 0.000 0.640 217 P HA 0.344 nan 4.420 nan 0.000 0.251 217 P C 0.551 177.890 177.300 0.064 0.000 1.223 217 P CA -0.132 62.995 63.100 0.045 0.000 0.796 217 P CB 0.124 31.847 31.700 0.038 0.000 1.068 218 A N 1.174 124.057 122.820 0.106 0.000 2.388 218 A HA 0.432 4.750 4.320 -0.003 0.000 0.257 218 A C 0.768 178.408 177.584 0.094 0.000 1.095 218 A CA -0.155 51.958 52.037 0.126 0.000 0.791 218 A CB 0.026 19.178 19.000 0.252 0.000 1.029 218 A HN 0.313 nan 8.150 nan 0.000 0.489 219 S N 1.575 117.318 115.700 0.070 0.000 2.592 219 S HA 0.199 4.667 4.470 -0.003 0.000 0.271 219 S C 1.150 175.770 174.600 0.034 0.000 1.326 219 S CA 0.126 58.350 58.200 0.040 0.000 1.024 219 S CB 0.800 64.016 63.200 0.026 0.000 0.921 219 S HN 0.859 nan 8.310 nan 0.000 0.527 220 R N 0.981 121.487 120.500 0.010 0.000 2.105 220 R HA -0.150 4.188 4.340 -0.003 0.000 0.239 220 R C 0.875 177.159 176.300 -0.027 0.000 1.135 220 R CA 2.095 58.187 56.100 -0.012 0.000 0.967 220 R CB -0.567 29.720 30.300 -0.021 0.000 0.861 220 R HN 0.776 nan 8.270 nan 0.000 0.442 221 D N 0.697 121.085 120.400 -0.020 0.000 2.117 221 D HA -0.153 4.485 4.640 -0.003 0.000 0.197 221 D C 1.373 177.652 176.300 -0.034 0.000 0.987 221 D CA 1.205 55.185 54.000 -0.035 0.000 0.829 221 D CB -0.364 40.421 40.800 -0.025 0.000 0.961 221 D HN 0.304 nan 8.370 nan 0.000 0.460 222 D N 0.415 120.821 120.400 0.010 0.000 2.104 222 D HA -0.106 4.532 4.640 -0.003 0.000 0.194 222 D C 2.358 178.695 176.300 0.061 0.000 0.994 222 D CA 0.541 54.576 54.000 0.058 0.000 0.830 222 D CB -0.298 40.575 40.800 0.122 0.000 0.959 222 D HN 0.058 nan 8.370 nan 0.000 0.452 223 V N 1.896 121.829 119.914 0.031 0.000 2.332 223 V HA -0.213 3.905 4.120 -0.003 0.000 0.248 223 V C 2.433 178.396 176.094 -0.218 0.000 1.055 223 V CA 1.586 63.814 62.300 -0.120 0.000 1.038 223 V CB -0.376 31.372 31.823 -0.126 0.000 0.651 223 V HN 0.178 nan 8.190 nan 0.000 0.450 224 E N -0.079 120.023 120.200 -0.163 0.000 2.051 224 E HA -0.270 4.078 4.350 -0.003 0.000 0.192 224 E C 2.226 178.668 176.600 -0.262 0.000 0.991 224 E CA 1.509 57.797 56.400 -0.187 0.000 0.799 224 E CB -0.198 29.420 29.700 -0.136 0.000 0.748 224 E HN 0.773 nan 8.360 nan 0.000 0.449 225 E N 0.828 120.869 120.200 -0.265 0.000 2.058 225 E HA -0.188 4.160 4.350 -0.003 0.000 0.194 225 E C 2.044 178.150 176.600 -0.823 0.000 0.997 225 E CA 1.164 57.297 56.400 -0.445 0.000 0.801 225 E CB -0.041 29.490 29.700 -0.282 0.000 0.746 225 E HN 0.170 nan 8.360 nan 0.000 0.450 226 A N 1.340 123.874 122.820 -0.478 0.000 1.877 226 A HA -0.186 4.132 4.320 -0.003 0.000 0.216 226 A C 2.246 179.620 177.584 -0.350 0.000 1.186 226 A CA 1.634 53.470 52.037 -0.335 0.000 0.620 226 A CB -0.604 18.403 19.000 0.012 0.000 0.822 226 A HN 0.248 nan 8.150 nan 0.000 0.443 227 R N -0.747 119.547 120.500 -0.344 0.000 2.152 227 R HA -0.108 4.230 4.340 -0.003 0.000 0.232 227 R C 2.326 178.490 176.300 -0.227 0.000 1.117 227 R CA 1.491 57.432 56.100 -0.265 0.000 0.981 227 R CB -0.192 29.951 30.300 -0.262 0.000 0.870 227 R HN 0.537 nan 8.270 nan 0.000 0.451 228 R N -0.865 119.445 120.500 -0.317 0.000 2.090 228 R HA -0.132 4.206 4.340 -0.003 0.000 0.228 228 R C 1.554 177.761 176.300 -0.155 0.000 1.110 228 R CA 1.391 57.342 56.100 -0.249 0.000 0.973 228 R CB -0.178 29.946 30.300 -0.294 0.000 0.869 228 R HN 0.233 nan 8.270 nan 0.000 0.440 229 Y N 0.022 120.266 120.300 -0.094 0.000 2.181 229 Y HA -0.188 4.360 4.550 -0.003 0.000 0.288 229 Y C 1.903 177.752 175.900 -0.085 0.000 1.146 229 Y CA 0.631 58.671 58.100 -0.101 0.000 1.164 229 Y CB -0.564 37.829 38.460 -0.112 0.000 0.982 229 Y HN 0.052 nan 8.280 nan 0.000 0.515 230 L N -0.124 121.141 121.223 0.071 0.000 2.056 230 L HA -0.139 4.199 4.340 -0.003 0.000 0.207 230 L C 2.415 179.277 176.870 -0.013 0.000 1.078 230 L CA 1.463 56.312 54.840 0.015 0.000 0.749 230 L CB -0.984 41.064 42.059 -0.019 0.000 0.901 230 L HN 0.126 nan 8.230 nan 0.000 0.433 231 R N -0.960 119.518 120.500 -0.037 0.000 2.092 231 R HA -0.147 4.191 4.340 -0.003 0.000 0.231 231 R C 2.347 178.632 176.300 -0.024 0.000 1.119 231 R CA 1.236 57.312 56.100 -0.040 0.000 0.970 231 R CB -0.231 30.033 30.300 -0.059 0.000 0.864 231 R HN 0.276 nan 8.270 nan 0.000 0.440 232 R N 0.549 121.041 120.500 -0.013 0.000 2.096 232 R HA -0.101 4.237 4.340 -0.003 0.000 0.235 232 R C 2.031 178.327 176.300 -0.007 0.000 1.127 232 R CA 1.562 57.659 56.100 -0.005 0.000 0.968 232 R CB -0.191 30.116 30.300 0.011 0.000 0.861 232 R HN 0.188 nan 8.270 nan 0.000 0.440 233 A N 0.458 123.275 122.820 -0.005 0.000 1.969 233 A HA 0.006 4.324 4.320 -0.003 0.000 0.218 233 A C 2.256 179.834 177.584 -0.010 0.000 1.169 233 A CA 1.390 53.419 52.037 -0.013 0.000 0.635 233 A CB -0.524 18.469 19.000 -0.012 0.000 0.810 233 A HN 0.529 nan 8.150 nan 0.000 0.445 234 A N -0.267 122.547 122.820 -0.010 0.000 2.067 234 A HA 0.076 4.394 4.320 -0.003 0.000 0.217 234 A C 0.875 178.452 177.584 -0.010 0.000 1.156 234 A CA 0.260 52.291 52.037 -0.011 0.000 0.683 234 A CB -0.166 18.825 19.000 -0.016 0.000 0.808 234 A HN 0.610 nan 8.150 nan 0.000 0.455 235 E N 0.537 120.731 120.200 -0.011 0.000 2.338 235 E HA 0.227 4.575 4.350 -0.003 0.000 0.272 235 E C -0.263 176.334 176.600 -0.005 0.000 1.029 235 E CA -0.399 55.995 56.400 -0.010 0.000 0.872 235 E CB 0.838 30.530 29.700 -0.012 0.000 1.015 235 E HN 0.309 nan 8.360 nan 0.000 0.417 236 K N 4.093 124.491 120.400 -0.003 0.000 2.339 236 K HA 0.159 4.477 4.320 -0.003 0.000 0.286 236 K C -2.270 174.331 176.600 0.002 0.000 1.050 236 K CA -1.574 54.714 56.287 0.001 0.000 0.956 236 K CB 0.356 32.858 32.500 0.002 0.000 0.990 236 K HN 0.154 nan 8.250 nan 0.000 0.475 237 P HA 0.009 nan 4.420 nan 0.000 0.268 237 P C -0.687 176.617 177.300 0.006 0.000 1.204 237 P CA -0.046 63.057 63.100 0.006 0.000 0.768 237 P CB 1.192 32.898 31.700 0.010 0.000 0.842 238 A N 3.089 125.912 122.820 0.004 0.000 2.278 238 A HA 0.049 4.367 4.320 -0.003 0.000 0.212 238 A C 0.740 178.328 177.584 0.006 0.000 1.213 238 A CA 0.590 52.630 52.037 0.004 0.000 0.840 238 A CB -0.463 18.538 19.000 0.001 0.000 0.866 238 A HN 0.474 nan 8.150 nan 0.000 0.489 239 K N 0.766 121.171 120.400 0.009 0.000 2.731 239 K HA 0.397 4.715 4.320 -0.003 0.000 0.257 239 K C -1.741 174.868 176.600 0.015 0.000 1.032 239 K CA -0.357 55.936 56.287 0.010 0.000 0.983 239 K CB 0.689 33.194 32.500 0.009 0.000 1.248 239 K HN 0.248 nan 8.250 nan 0.000 0.484 240 L N 5.890 127.123 121.223 0.018 0.000 2.290 240 L HA 0.334 4.672 4.340 -0.003 0.000 0.284 240 L C 0.822 177.708 176.870 0.026 0.000 1.078 240 L CA -0.715 54.140 54.840 0.024 0.000 0.815 240 L CB 0.642 42.717 42.059 0.027 0.000 1.162 240 L HN 0.474 nan 8.230 nan 0.000 0.435 241 L N 0.000 121.242 121.223 0.031 0.000 2.949 241 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 241 L CA 0.000 54.858 54.840 0.031 0.000 0.813 241 L CB 0.000 42.081 42.059 0.037 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502