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_A 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 Y 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 0.000 177.236 177.300 -0.107 0.000 1.155 2 P CA 0.000 63.044 63.100 -0.093 0.000 0.800 2 P CB 0.000 31.664 31.700 -0.060 0.000 0.726 3 G N -0.570 108.150 108.800 -0.133 0.000 2.725 3 G HA2 0.578 4.537 3.960 -0.002 0.000 0.288 3 G HA3 0.578 4.537 3.960 -0.002 0.000 0.288 3 G C -1.564 173.284 174.900 -0.088 0.000 1.399 3 G CA -0.754 44.270 45.100 -0.126 0.000 0.859 3 G HN 0.436 nan 8.290 nan 0.000 0.479 4 S N 0.246 115.918 115.700 -0.047 0.000 2.532 4 S HA 0.506 4.975 4.470 -0.002 0.000 0.318 4 S C 0.026 174.637 174.600 0.018 0.000 1.083 4 S CA -0.793 57.396 58.200 -0.018 0.000 1.131 4 S CB -0.355 62.838 63.200 -0.011 0.000 0.973 4 S HN 0.693 nan 8.310 nan 0.000 0.468 5 I N 3.452 124.040 120.570 0.029 0.000 2.676 5 I HA 0.730 4.899 4.170 -0.002 0.000 0.309 5 I C -2.681 173.498 176.117 0.103 0.000 0.990 5 I CA -2.513 58.848 61.300 0.102 0.000 1.168 5 I CB 1.554 39.629 38.000 0.126 0.000 1.343 5 I HN 0.311 nan 8.210 nan 0.000 0.482 6 P HA 0.429 nan 4.420 nan 0.000 0.278 6 P C -1.127 176.265 177.300 0.153 0.000 1.238 6 P CA -0.269 62.894 63.100 0.106 0.000 0.794 6 P CB 0.983 32.734 31.700 0.085 0.000 0.955 7 L N 1.973 123.256 121.223 0.100 0.000 2.334 7 L HA 0.465 4.803 4.340 -0.002 0.000 0.272 7 L C 0.545 177.470 176.870 0.092 0.000 1.020 7 L CA -1.119 53.777 54.840 0.092 0.000 0.812 7 L CB 0.949 43.041 42.059 0.054 0.000 1.264 7 L HN 0.255 nan 8.230 nan 0.000 0.439 8 I N 1.895 122.513 120.570 0.080 0.000 2.741 8 I HA -0.014 4.155 4.170 -0.002 0.000 0.288 8 I C 1.225 177.367 176.117 0.042 0.000 1.192 8 I CA 1.395 62.732 61.300 0.062 0.000 1.426 8 I CB 0.440 38.468 38.000 0.046 0.000 1.367 8 I HN 1.004 nan 8.210 nan 0.000 0.563 9 G N 4.782 113.601 108.800 0.033 0.000 2.232 9 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.226 9 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.226 9 G C 0.163 175.075 174.900 0.021 0.000 0.996 9 G CA -0.462 44.649 45.100 0.018 0.000 0.626 9 G HN 0.594 nan 8.290 nan 0.000 0.509 10 E N 0.662 120.883 120.200 0.035 0.000 2.318 10 E HA 0.485 4.833 4.350 -0.002 0.000 0.265 10 E C 0.521 177.148 176.600 0.045 0.000 1.069 10 E CA -0.844 55.576 56.400 0.033 0.000 0.893 10 E CB 0.862 30.581 29.700 0.032 0.000 1.076 10 E HN 0.153 nan 8.360 nan 0.000 0.414 11 R N 1.578 122.103 120.500 0.042 0.000 2.590 11 R HA 0.059 4.397 4.340 -0.002 0.000 0.274 11 R C -0.427 175.938 176.300 0.108 0.000 1.061 11 R CA -0.098 56.045 56.100 0.071 0.000 1.081 11 R CB 0.280 30.614 30.300 0.058 0.000 0.984 11 R HN 0.422 nan 8.270 nan 0.000 0.448 12 F N 5.662 125.621 119.950 0.016 0.000 2.578 12 F HA 0.138 4.663 4.527 -0.003 0.000 0.376 12 F C -1.594 174.217 175.800 0.019 0.000 1.085 12 F CA -1.513 56.500 58.000 0.020 0.000 1.260 12 F CB 0.440 39.489 39.000 0.082 0.000 1.095 12 F HN 0.420 nan 8.300 nan 0.000 0.573 13 P HA -0.053 nan 4.420 nan 0.000 0.264 13 P C -0.626 176.672 177.300 -0.003 0.000 1.183 13 P CA 0.137 63.126 63.100 -0.183 0.000 0.763 13 P CB 0.484 32.001 31.700 -0.305 0.000 0.807 17 V N -0.016 119.874 119.914 -0.041 0.000 3.001 17 V HA 0.794 4.913 4.120 -0.002 0.000 0.314 17 V C -0.415 175.646 176.094 -0.055 0.000 1.099 17 V CA -0.526 61.752 62.300 -0.037 0.000 0.989 17 V CB 2.003 33.810 31.823 -0.027 0.000 1.040 17 V HN 0.579 nan 8.190 nan 0.000 0.434 18 T N 2.947 117.476 114.554 -0.043 0.000 2.767 18 T HA 0.700 5.049 4.350 -0.002 0.000 0.284 18 T C 0.133 174.804 174.700 -0.048 0.000 0.973 18 T CA 0.134 62.202 62.100 -0.054 0.000 0.996 18 T CB 1.080 69.915 68.868 -0.054 0.000 0.927 18 T HN 1.288 nan 8.240 nan 0.000 0.456 19 T N -1.149 113.372 114.554 -0.055 0.000 2.926 19 T HA 0.415 4.764 4.350 -0.002 0.000 0.289 19 T C 0.364 175.053 174.700 -0.018 0.000 1.054 19 T CA -0.925 61.154 62.100 -0.035 0.000 1.015 19 T CB 1.422 70.237 68.868 -0.088 0.000 1.167 19 T HN 0.414 nan 8.240 nan 0.000 0.526 20 D N -1.181 119.231 120.400 0.019 0.000 2.358 20 D HA -0.005 4.634 4.640 -0.002 0.000 0.241 20 D C 0.793 177.218 176.300 0.208 0.000 1.094 20 D CA 0.469 54.506 54.000 0.061 0.000 0.907 20 D CB -0.677 40.184 40.800 0.102 0.000 0.893 20 D HN 0.858 nan 8.370 nan 0.000 0.528 21 H N -1.339 117.708 119.070 -0.038 0.000 3.058 21 H HA 0.452 5.006 4.556 -0.003 0.000 0.266 21 H C 0.807 176.100 175.328 -0.058 0.000 1.135 21 H CA -0.321 55.704 56.048 -0.039 0.000 1.174 21 H CB 1.245 30.991 29.762 -0.027 0.000 1.581 21 H HN 0.277 nan 8.280 nan 0.000 0.553 22 G N 0.698 109.524 108.800 0.043 0.000 2.353 22 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.615 22 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.615 22 G C -1.214 173.647 174.900 -0.065 0.000 1.280 22 G CA -0.776 44.313 45.100 -0.019 0.000 1.000 22 G HN 0.040 nan 8.290 nan 0.000 0.516 23 V N 0.386 120.255 119.914 -0.075 0.000 2.583 23 V HA 0.661 4.780 4.120 -0.002 0.000 0.287 23 V C 0.694 176.696 176.094 -0.152 0.000 1.051 23 V CA 0.157 62.401 62.300 -0.093 0.000 1.010 23 V CB 1.120 32.904 31.823 -0.064 0.000 0.988 23 V HN 0.744 nan 8.190 nan 0.000 0.478 24 I N 3.597 124.055 120.570 -0.187 0.000 2.894 24 I HA 0.466 4.634 4.170 -0.002 0.000 0.302 24 I C -0.470 175.526 176.117 -0.201 0.000 1.188 24 I CA -0.629 60.488 61.300 -0.304 0.000 1.014 24 I CB 2.299 39.998 38.000 -0.501 0.000 1.242 24 I HN 0.536 nan 8.210 nan 0.000 0.430 25 K N 6.084 126.380 120.400 -0.174 0.000 2.182 25 K HA 0.685 5.003 4.320 -0.002 0.000 0.262 25 K C -1.744 174.797 176.600 -0.099 0.000 0.957 25 K CA -0.525 55.708 56.287 -0.090 0.000 0.842 25 K CB 1.095 33.568 32.500 -0.045 0.000 1.099 25 K HN 0.518 nan 8.250 nan 0.000 0.438 26 L N 5.816 127.016 121.223 -0.038 0.000 2.346 26 L HA 0.449 4.787 4.340 -0.002 0.000 0.274 26 L C -1.662 175.290 176.870 0.136 0.000 1.007 26 L CA -1.985 52.834 54.840 -0.035 0.000 0.818 26 L CB 2.100 44.145 42.059 -0.024 0.000 1.284 26 L HN 0.617 nan 8.230 nan 0.000 0.424 27 P HA 0.040 nan 4.420 nan 0.000 0.251 27 P C 0.273 177.597 177.300 0.041 0.000 1.223 27 P CA 0.169 63.316 63.100 0.079 0.000 0.796 27 P CB 0.443 32.317 31.700 0.290 0.000 1.068 28 D N -0.078 120.338 120.400 0.028 0.000 2.192 28 D HA -0.271 4.367 4.640 -0.002 0.000 0.189 28 D C 1.945 178.211 176.300 -0.056 0.000 1.007 28 D CA 1.396 55.397 54.000 0.001 0.000 0.859 28 D CB -1.433 39.367 40.800 -0.000 0.000 0.936 28 D HN 0.349 nan 8.370 nan 0.000 0.447 29 H N -1.127 117.782 119.070 -0.269 0.000 2.426 29 H HA -0.190 4.365 4.556 -0.002 0.000 0.298 29 H C 1.550 176.568 175.328 -0.517 0.000 1.107 29 H CA 1.554 57.335 56.048 -0.444 0.000 1.298 29 H CB 0.019 29.378 29.762 -0.671 0.000 1.377 29 H HN 0.299 nan 8.280 nan 0.000 0.519 30 Y N -0.954 119.268 120.300 -0.131 0.000 2.343 30 Y HA -0.032 4.516 4.550 -0.003 0.000 0.294 30 Y C 2.827 178.720 175.900 -0.012 0.000 1.122 30 Y CA 0.477 58.526 58.100 -0.085 0.000 1.173 30 Y CB -0.368 38.088 38.460 -0.006 0.000 1.077 30 Y HN -0.068 nan 8.280 nan 0.000 0.542 31 V N 0.204 120.203 119.914 0.141 0.000 2.392 31 V HA -0.283 3.836 4.120 -0.002 0.000 0.249 31 V C 2.323 178.438 176.094 0.036 0.000 1.059 31 V CA 2.266 64.621 62.300 0.092 0.000 1.051 31 V CB -1.010 30.858 31.823 0.074 0.000 0.658 31 V HN 0.577 nan 8.190 nan 0.000 0.455 32 S N -0.650 115.039 115.700 -0.018 0.000 2.481 32 S HA -0.157 4.311 4.470 -0.002 0.000 0.231 32 S C 1.608 176.181 174.600 -0.045 0.000 0.996 32 S CA 0.910 59.087 58.200 -0.038 0.000 0.942 32 S CB -0.258 62.902 63.200 -0.067 0.000 0.768 32 S HN 0.732 nan 8.310 nan 0.000 0.520 33 Q N 0.315 120.084 119.800 -0.051 0.000 2.247 33 Q HA 0.330 4.668 4.340 -0.002 0.000 0.204 33 Q C 1.043 177.071 176.000 0.046 0.000 0.872 33 Q CA 0.138 55.924 55.803 -0.028 0.000 0.951 33 Q CB 0.398 29.094 28.738 -0.070 0.000 1.099 33 Q HN 0.737 nan 8.270 nan 0.000 0.501 34 G N 1.891 110.733 108.800 0.070 0.000 2.179 34 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.257 34 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.257 34 G C -0.055 174.955 174.900 0.183 0.000 1.010 34 G CA 0.455 45.620 45.100 0.109 0.000 0.736 34 G HN 0.188 nan 8.290 nan 0.000 0.513 35 K N -1.289 119.240 120.400 0.216 0.000 2.123 35 K HA 0.547 4.866 4.320 -0.002 0.000 0.248 35 K C -0.244 176.590 176.600 0.390 0.000 0.969 35 K CA -0.871 55.601 56.287 0.309 0.000 0.882 35 K CB 1.008 33.685 32.500 0.295 0.000 1.080 35 K HN 0.102 nan 8.250 nan 0.000 0.441 36 W N 1.908 123.262 121.300 0.090 0.000 2.415 36 W HA 0.390 5.049 4.660 -0.002 0.000 0.355 36 W C -0.190 176.331 176.519 0.003 0.000 1.161 36 W CA -0.278 57.084 57.345 0.028 0.000 1.315 36 W CB 0.460 29.910 29.460 -0.017 0.000 1.261 36 W HN 0.423 nan 8.180 nan 0.000 0.636 37 F N -0.795 119.112 119.950 -0.071 0.000 2.645 37 F HA 0.794 5.320 4.527 -0.002 0.000 0.310 37 F C -1.626 174.037 175.800 -0.227 0.000 1.102 37 F CA -1.761 56.021 58.000 -0.364 0.000 0.952 37 F CB 0.726 39.121 39.000 -1.009 0.000 1.326 37 F HN -0.045 nan 8.300 nan 0.000 0.456 38 V N 3.686 123.495 119.914 -0.174 0.000 2.376 38 V HA 0.400 4.519 4.120 -0.002 0.000 0.287 38 V C -0.721 175.294 176.094 -0.131 0.000 1.015 38 V CA -0.633 61.572 62.300 -0.158 0.000 0.834 38 V CB 1.485 33.221 31.823 -0.145 0.000 1.001 38 V HN 0.893 nan 8.190 nan 0.000 0.428 39 L N 7.293 128.494 121.223 -0.036 0.000 2.272 39 L HA 0.711 5.049 4.340 -0.002 0.000 0.289 39 L C -0.979 175.881 176.870 -0.017 0.000 1.032 39 L CA -0.362 54.433 54.840 -0.075 0.000 0.810 39 L CB 0.652 42.784 42.059 0.122 0.000 1.205 39 L HN 0.670 nan 8.230 nan 0.000 0.422 40 F N 2.453 122.348 119.950 -0.090 0.000 2.520 40 F HA 0.770 5.296 4.527 -0.002 0.000 0.322 40 F C -0.179 175.687 175.800 0.111 0.000 1.103 40 F CA -0.848 57.125 58.000 -0.045 0.000 0.926 40 F CB 1.166 40.052 39.000 -0.190 0.000 1.154 40 F HN 0.390 nan 8.300 nan 0.000 0.453 41 S N 2.009 117.854 115.700 0.241 0.000 2.638 41 S HA 0.645 5.114 4.470 -0.002 0.000 0.298 41 S C -1.221 173.520 174.600 0.235 0.000 1.111 41 S CA -0.649 57.718 58.200 0.277 0.000 1.027 41 S CB 1.338 64.676 63.200 0.229 0.000 1.064 41 S HN 0.850 nan 8.310 nan 0.000 0.525 42 H N 0.434 119.670 119.070 0.278 0.000 2.895 42 H HA 0.354 4.909 4.556 -0.003 0.000 0.373 42 H C -2.045 173.408 175.328 0.209 0.000 1.174 42 H CA -1.782 54.437 56.048 0.283 0.000 1.144 42 H CB 2.432 32.438 29.762 0.407 0.000 1.793 42 H HN 0.462 nan 8.280 nan 0.000 0.551 43 P HA 0.058 nan 4.420 nan 0.000 0.218 43 P C -0.072 177.373 177.300 0.242 0.000 1.152 43 P CA 0.723 63.964 63.100 0.236 0.000 0.826 43 P CB 1.250 33.041 31.700 0.151 0.000 0.790 44 A N -0.720 122.169 122.820 0.115 0.000 2.594 44 A HA 0.437 4.755 4.320 -0.002 0.000 0.296 44 A C -1.416 175.941 177.584 -0.377 0.000 1.056 44 A CA -0.642 51.385 52.037 -0.018 0.000 0.693 44 A CB 0.338 19.347 19.000 0.015 0.000 1.278 44 A HN -0.166 nan 8.150 nan 0.000 0.408 45 D N 0.057 120.109 120.400 -0.581 0.000 2.378 45 D HA 0.429 5.068 4.640 -0.002 0.000 0.238 45 D C 0.357 175.919 176.300 -1.229 0.000 1.180 45 D CA 0.821 53.924 54.000 -1.495 0.000 0.895 45 D CB -0.235 40.113 40.800 -0.753 0.000 1.192 45 D HN 0.580 nan 8.370 nan 0.000 0.438 46 F N -1.810 116.947 119.950 -1.989 0.000 3.090 46 F HA -0.251 4.274 4.527 -0.003 0.000 0.282 46 F C 0.471 175.962 175.800 -0.514 0.000 0.923 46 F CA 0.670 58.113 58.000 -0.927 0.000 0.977 46 F CB -2.119 36.521 39.000 -0.600 0.000 0.954 46 F HN 0.226 nan 8.300 nan 0.000 0.695 47 T N -3.169 111.207 114.554 -0.297 0.000 2.863 47 T HA 0.574 4.922 4.350 -0.002 0.000 0.285 47 T C -1.375 173.352 174.700 0.044 0.000 1.009 47 T CA -1.925 60.115 62.100 -0.100 0.000 0.989 47 T CB 2.720 71.535 68.868 -0.088 0.000 1.004 47 T HN -0.231 nan 8.240 nan 0.000 0.455 48 P HA -0.099 nan 4.420 nan 0.000 0.212 48 P C 0.991 178.379 177.300 0.147 0.000 1.178 48 P CA 0.474 63.624 63.100 0.084 0.000 0.915 48 P CB -0.272 31.457 31.700 0.048 0.000 0.788 52 T N 1.336 116.032 114.554 0.235 0.000 2.788 52 T HA -0.042 4.306 4.350 -0.002 0.000 0.268 52 T C 1.539 176.338 174.700 0.165 0.000 1.044 52 T CA 1.775 63.979 62.100 0.173 0.000 1.139 52 T CB -0.291 68.653 68.868 0.127 0.000 0.867 52 T HN 0.450 nan 8.240 nan 0.000 0.454 53 E N 0.084 120.427 120.200 0.239 0.000 2.072 53 E HA 0.008 4.356 4.350 -0.002 0.000 0.191 53 E C 1.784 178.534 176.600 0.250 0.000 0.985 53 E CA 0.946 57.458 56.400 0.187 0.000 0.801 53 E CB -0.262 29.636 29.700 0.329 0.000 0.750 53 E HN 0.502 nan 8.360 nan 0.000 0.452 54 F N 0.301 120.362 119.950 0.185 0.000 2.146 54 F HA -0.182 4.343 4.527 -0.002 0.000 0.298 54 F C 2.259 178.161 175.800 0.170 0.000 1.096 54 F CA 0.751 58.870 58.000 0.200 0.000 1.275 54 F CB -0.398 38.527 39.000 -0.125 0.000 1.008 54 F HN -0.123 nan 8.300 nan 0.000 0.480 55 V N -1.369 118.691 119.914 0.243 0.000 2.427 55 V HA -0.281 3.838 4.120 -0.002 0.000 0.248 55 V C 2.521 178.686 176.094 0.119 0.000 1.051 55 V CA 2.003 64.393 62.300 0.151 0.000 1.048 55 V CB -0.747 31.148 31.823 0.120 0.000 0.666 55 V HN 0.398 nan 8.190 nan 0.000 0.456 56 S N -0.615 115.120 115.700 0.059 0.000 2.356 56 S HA -0.186 4.283 4.470 -0.002 0.000 0.223 56 S C 1.888 176.460 174.600 -0.047 0.000 1.032 56 S CA 1.655 59.826 58.200 -0.048 0.000 1.005 56 S CB -0.396 62.697 63.200 -0.180 0.000 0.867 56 S HN 0.482 nan 8.310 nan 0.000 0.449 57 F N 1.987 121.903 119.950 -0.057 0.000 2.134 57 F HA 0.038 4.564 4.527 -0.002 0.000 0.299 57 F C 2.595 178.482 175.800 0.145 0.000 1.097 57 F CA 0.869 58.818 58.000 -0.085 0.000 1.264 57 F CB -1.000 37.721 39.000 -0.464 0.000 1.001 57 F HN 0.291 nan 8.300 nan 0.000 0.479 58 A N 0.125 123.184 122.820 0.399 0.000 1.877 58 A HA -0.173 4.146 4.320 -0.002 0.000 0.216 58 A C 2.328 180.067 177.584 0.257 0.000 1.186 58 A CA 1.327 53.555 52.037 0.318 0.000 0.620 58 A CB -0.466 18.636 19.000 0.170 0.000 0.822 58 A HN 0.152 nan 8.150 nan 0.000 0.443 59 R N -0.092 120.518 120.500 0.183 0.000 2.152 59 R HA -0.059 4.280 4.340 -0.002 0.000 0.232 59 R C 1.379 177.777 176.300 0.164 0.000 1.117 59 R CA 1.244 57.428 56.100 0.140 0.000 0.981 59 R CB -0.519 29.831 30.300 0.083 0.000 0.870 59 R HN 0.588 nan 8.270 nan 0.000 0.451 60 R N -0.665 119.962 120.500 0.212 0.000 2.427 60 R HA 0.112 4.451 4.340 -0.002 0.000 0.262 60 R C 1.272 177.811 176.300 0.398 0.000 0.943 60 R CA -0.200 56.022 56.100 0.203 0.000 1.081 60 R CB -0.036 30.335 30.300 0.117 0.000 1.166 60 R HN 0.231 nan 8.270 nan 0.000 0.534 61 Y N 1.773 122.248 120.300 0.291 0.000 2.181 61 Y HA -0.269 4.280 4.550 -0.002 0.000 0.288 61 Y C 2.450 178.496 175.900 0.243 0.000 1.146 61 Y CA 1.344 59.636 58.100 0.321 0.000 1.164 61 Y CB 0.339 38.959 38.460 0.267 0.000 0.982 61 Y HN 0.004 nan 8.280 nan 0.000 0.515 62 E N 0.714 121.038 120.200 0.207 0.000 2.058 62 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 62 E C 1.714 178.320 176.600 0.010 0.000 0.997 62 E CA 1.682 58.126 56.400 0.073 0.000 0.801 62 E CB -0.412 29.343 29.700 0.092 0.000 0.746 62 E HN 0.551 nan 8.360 nan 0.000 0.450 63 D N -0.724 119.679 120.400 0.007 0.000 2.182 63 D HA -0.152 4.487 4.640 -0.002 0.000 0.201 63 D C 1.863 178.041 176.300 -0.203 0.000 0.986 63 D CA 0.703 54.648 54.000 -0.092 0.000 0.847 63 D CB -0.363 40.331 40.800 -0.178 0.000 0.942 63 D HN 0.196 nan 8.370 nan 0.000 0.467 64 F N 1.209 121.098 119.950 -0.101 0.000 2.163 64 F HA -0.038 4.488 4.527 -0.002 0.000 0.297 64 F C 2.616 178.315 175.800 -0.169 0.000 1.094 64 F CA 0.768 58.685 58.000 -0.137 0.000 1.290 64 F CB -0.284 38.644 39.000 -0.120 0.000 1.017 64 F HN -0.096 nan 8.300 nan 0.000 0.483 65 Q N 0.023 119.785 119.800 -0.062 0.000 2.124 65 Q HA -0.188 4.151 4.340 -0.002 0.000 0.202 65 Q C 2.271 178.241 176.000 -0.051 0.000 0.977 65 Q CA 1.241 56.979 55.803 -0.110 0.000 0.850 65 Q CB -0.381 28.242 28.738 -0.192 0.000 0.901 65 Q HN 0.435 nan 8.270 nan 0.000 0.429 66 R N 0.374 120.846 120.500 -0.046 0.000 2.152 66 R HA -0.061 4.278 4.340 -0.002 0.000 0.232 66 R C 1.867 178.138 176.300 -0.049 0.000 1.117 66 R CA 0.761 56.841 56.100 -0.035 0.000 0.981 66 R CB -0.113 30.174 30.300 -0.021 0.000 0.870 66 R HN 0.239 nan 8.270 nan 0.000 0.451 67 L N -0.334 120.845 121.223 -0.072 0.000 2.611 67 L HA 0.199 4.538 4.340 -0.002 0.000 0.229 67 L C 0.840 177.626 176.870 -0.140 0.000 1.137 67 L CA 0.126 54.891 54.840 -0.124 0.000 0.901 67 L CB 0.359 42.313 42.059 -0.176 0.000 1.098 67 L HN 0.335 nan 8.230 nan 0.000 0.456 68 G N 0.730 109.496 108.800 -0.057 0.000 2.225 68 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.264 68 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.264 68 G C -0.202 174.733 174.900 0.058 0.000 1.060 68 G CA 0.099 45.197 45.100 -0.002 0.000 0.833 68 G HN 0.132 nan 8.290 nan 0.000 0.498 69 V N 0.130 120.082 119.914 0.063 0.000 2.604 69 V HA 0.632 4.751 4.120 -0.002 0.000 0.305 69 V C -0.238 175.899 176.094 0.071 0.000 1.043 69 V CA -1.006 61.376 62.300 0.137 0.000 0.888 69 V CB 2.017 33.970 31.823 0.218 0.000 0.995 69 V HN 0.313 nan 8.190 nan 0.000 0.429 70 D N 2.464 122.880 120.400 0.027 0.000 2.326 70 D HA 0.688 5.327 4.640 -0.002 0.000 0.248 70 D C -0.938 175.247 176.300 -0.192 0.000 1.001 70 D CA -0.270 53.708 54.000 -0.037 0.000 0.961 70 D CB 2.071 42.895 40.800 0.041 0.000 1.183 70 D HN 0.328 nan 8.370 nan 0.000 0.502 71 L N 1.616 122.743 121.223 -0.160 0.000 2.354 71 L HA 0.634 4.972 4.340 -0.002 0.000 0.269 71 L C -0.360 176.294 176.870 -0.360 0.000 1.005 71 L CA -0.903 53.693 54.840 -0.407 0.000 0.819 71 L CB 2.432 44.058 42.059 -0.722 0.000 1.311 71 L HN 0.281 nan 8.230 nan 0.000 0.423 72 I N 0.862 121.091 120.570 -0.569 0.000 2.627 72 I HA 0.573 4.742 4.170 -0.002 0.000 0.288 72 I C -0.167 175.405 176.117 -0.909 0.000 1.202 72 I CA -0.108 60.915 61.300 -0.462 0.000 1.050 72 I CB 1.747 39.589 38.000 -0.264 0.000 1.264 72 I HN 0.636 nan 8.210 nan 0.000 0.429 73 G N 6.459 114.792 108.800 -0.779 0.000 2.535 73 G HA2 0.700 4.658 3.960 -0.002 0.000 0.303 73 G HA3 0.700 4.658 3.960 -0.002 0.000 0.303 73 G C -1.563 173.182 174.900 -0.257 0.000 1.237 73 G CA -0.680 43.889 45.100 -0.884 0.000 0.986 73 G HN 0.684 nan 8.290 nan 0.000 0.494 74 L N -0.363 120.852 121.223 -0.014 0.000 2.565 74 L HA 0.642 4.980 4.340 -0.002 0.000 0.261 74 L C -0.634 176.383 176.870 0.244 0.000 0.932 74 L CA -0.562 54.347 54.840 0.115 0.000 0.878 74 L CB 2.043 44.158 42.059 0.095 0.000 1.333 74 L HN 0.797 nan 8.230 nan 0.000 0.409 75 S N 2.159 118.011 115.700 0.255 0.000 2.618 75 S HA 0.511 4.979 4.470 -0.002 0.000 0.277 75 S C 0.369 175.111 174.600 0.237 0.000 1.138 75 S CA -0.418 57.947 58.200 0.275 0.000 0.844 75 S CB 1.952 65.315 63.200 0.272 0.000 1.127 75 S HN 0.421 nan 8.310 nan 0.000 0.474 76 V N 1.752 121.774 119.914 0.180 0.000 3.217 76 V HA 0.095 4.214 4.120 -0.002 0.000 0.264 76 V C 0.936 177.070 176.094 0.067 0.000 1.135 76 V CA 0.846 63.206 62.300 0.099 0.000 1.142 76 V CB -0.882 30.968 31.823 0.045 0.000 0.754 76 V HN 0.701 nan 8.190 nan 0.000 0.484 77 D N 0.833 121.299 120.400 0.111 0.000 2.398 77 D HA 0.266 4.904 4.640 -0.002 0.000 0.247 77 D C 0.645 176.842 176.300 -0.172 0.000 1.227 77 D CA 0.388 54.407 54.000 0.031 0.000 0.980 77 D CB 1.340 42.198 40.800 0.096 0.000 1.106 77 D HN 0.411 nan 8.370 nan 0.000 0.493 78 S N -1.099 114.494 115.700 -0.180 0.000 2.655 78 S HA 0.138 4.607 4.470 -0.002 0.000 0.265 78 S C 1.485 175.745 174.600 -0.567 0.000 1.240 78 S CA -0.492 57.549 58.200 -0.264 0.000 0.986 78 S CB 1.123 64.335 63.200 0.020 0.000 0.985 78 S HN 0.325 nan 8.310 nan 0.000 0.562 79 V N -1.489 118.077 119.914 -0.581 0.000 2.626 79 V HA -0.013 4.106 4.120 -0.002 0.000 0.252 79 V C 1.819 177.643 176.094 -0.451 0.000 1.067 79 V CA 1.237 63.198 62.300 -0.565 0.000 1.081 79 V CB -1.597 29.908 31.823 -0.530 0.000 0.686 79 V HN 0.756 nan 8.190 nan 0.000 0.468 80 F N 1.724 121.657 119.950 -0.029 0.000 2.113 80 F HA -0.036 4.489 4.527 -0.004 0.000 0.297 80 F C 2.834 178.697 175.800 0.106 0.000 1.103 80 F CA 1.798 59.823 58.000 0.041 0.000 1.248 80 F CB -1.257 37.760 39.000 0.029 0.000 0.999 80 F HN 0.085 nan 8.300 nan 0.000 0.475 81 S N -1.075 114.758 115.700 0.221 0.000 2.368 81 S HA -0.198 4.271 4.470 -0.002 0.000 0.225 81 S C 1.820 176.616 174.600 0.327 0.000 1.030 81 S CA 1.266 59.646 58.200 0.301 0.000 0.999 81 S CB -0.484 62.859 63.200 0.239 0.000 0.844 81 S HN 0.353 nan 8.310 nan 0.000 0.459 82 H N 1.488 120.621 119.070 0.105 0.000 2.319 82 H HA -0.023 4.533 4.556 -0.001 0.000 0.297 82 H C 2.054 177.431 175.328 0.083 0.000 1.097 82 H CA 1.294 57.401 56.048 0.099 0.000 1.285 82 H CB -0.724 29.055 29.762 0.027 0.000 1.368 82 H HN 0.375 nan 8.280 nan 0.000 0.495 83 I N 0.132 120.829 120.570 0.212 0.000 2.252 83 I HA -0.207 3.962 4.170 -0.002 0.000 0.245 83 I C 2.289 178.517 176.117 0.185 0.000 1.102 83 I CA 0.904 62.291 61.300 0.145 0.000 1.385 83 I CB -0.149 37.917 38.000 0.110 0.000 1.064 83 I HN 0.060 nan 8.210 nan 0.000 0.414 84 K N 0.188 120.752 120.400 0.274 0.000 2.026 84 K HA -0.229 4.090 4.320 -0.002 0.000 0.208 84 K C 1.795 178.637 176.600 0.404 0.000 1.048 84 K CA 1.398 57.908 56.287 0.372 0.000 0.929 84 K CB -0.717 32.088 32.500 0.508 0.000 0.713 84 K HN 0.390 nan 8.250 nan 0.000 0.439 85 W N 2.568 123.808 121.300 -0.099 0.000 2.335 85 W HA -0.156 4.503 4.660 -0.002 0.000 0.311 85 W C 1.826 178.236 176.519 -0.182 0.000 1.213 85 W CA 1.444 58.438 57.345 -0.584 0.000 1.274 85 W CB -0.354 28.541 29.460 -0.943 0.000 1.148 85 W HN 0.030 nan 8.180 nan 0.000 0.498 86 K N -0.176 120.152 120.400 -0.121 0.000 2.063 86 K HA -0.252 4.066 4.320 -0.002 0.000 0.208 86 K C 2.052 178.620 176.600 -0.053 0.000 1.048 86 K CA 1.866 58.018 56.287 -0.225 0.000 0.928 86 K CB -0.557 31.840 32.500 -0.171 0.000 0.713 86 K HN 0.284 nan 8.250 nan 0.000 0.442 87 E N 0.180 120.420 120.200 0.067 0.000 2.085 87 E HA -0.244 4.104 4.350 -0.002 0.000 0.194 87 E C 1.872 178.556 176.600 0.141 0.000 0.994 87 E CA 1.293 57.749 56.400 0.094 0.000 0.801 87 E CB -0.193 29.589 29.700 0.138 0.000 0.743 87 E HN 0.425 nan 8.360 nan 0.000 0.453 88 W N 1.264 122.646 121.300 0.138 0.000 2.335 88 W HA -0.192 4.467 4.660 -0.002 0.000 0.311 88 W C 1.966 178.597 176.519 0.188 0.000 1.213 88 W CA 1.964 59.468 57.345 0.264 0.000 1.274 88 W CB -0.241 29.414 29.460 0.325 0.000 1.148 88 W HN 0.061 nan 8.180 nan 0.000 0.498 89 I N 0.376 121.110 120.570 0.273 0.000 2.163 89 I HA -0.334 3.834 4.170 -0.002 0.000 0.243 89 I C 2.502 178.564 176.117 -0.092 0.000 1.085 89 I CA 2.119 63.471 61.300 0.087 0.000 1.347 89 I CB -0.779 37.173 38.000 -0.080 0.000 1.044 89 I HN 0.126 nan 8.210 nan 0.000 0.408 90 E N 1.117 121.263 120.200 -0.090 0.000 2.110 90 E HA -0.275 4.074 4.350 -0.002 0.000 0.193 90 E C 2.361 178.869 176.600 -0.154 0.000 0.988 90 E CA 1.119 57.456 56.400 -0.105 0.000 0.804 90 E CB 0.036 29.686 29.700 -0.082 0.000 0.745 90 E HN 0.329 nan 8.360 nan 0.000 0.458 91 R N -1.191 119.186 120.500 -0.205 0.000 2.127 91 R HA -0.062 4.276 4.340 -0.002 0.000 0.217 91 R C 1.490 177.469 176.300 -0.536 0.000 1.074 91 R CA 1.334 57.236 56.100 -0.330 0.000 0.991 91 R CB 0.011 30.113 30.300 -0.330 0.000 0.895 91 R HN 0.251 nan 8.270 nan 0.000 0.450 92 H N -1.095 117.604 119.070 -0.618 0.000 2.582 92 H HA 0.229 4.783 4.556 -0.003 0.000 0.269 92 H C 1.218 176.313 175.328 -0.388 0.000 0.962 92 H CA 0.881 56.533 56.048 -0.659 0.000 1.230 92 H CB 0.681 29.624 29.762 -1.365 0.000 1.445 92 H HN 0.137 nan 8.280 nan 0.000 0.528 93 I N -1.398 119.055 120.570 -0.195 0.000 4.181 93 I HA 0.207 4.376 4.170 -0.002 0.000 0.331 93 I C 1.155 177.235 176.117 -0.061 0.000 1.312 93 I CA 0.545 61.809 61.300 -0.060 0.000 1.146 93 I CB 0.849 38.868 38.000 0.031 0.000 1.074 93 I HN 0.390 nan 8.210 nan 0.000 0.402 94 G N 2.477 111.218 108.800 -0.099 0.000 2.148 94 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.254 94 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.254 94 G C 0.194 175.063 174.900 -0.052 0.000 0.981 94 G CA 0.417 45.470 45.100 -0.078 0.000 0.670 94 G HN 0.364 nan 8.290 nan 0.000 0.528 95 V N -0.734 119.152 119.914 -0.047 0.000 2.540 95 V HA 0.836 4.954 4.120 -0.002 0.000 0.302 95 V C 0.175 176.233 176.094 -0.060 0.000 1.035 95 V CA -0.846 61.434 62.300 -0.033 0.000 0.873 95 V CB 1.622 33.444 31.823 -0.002 0.000 0.992 95 V HN 0.561 nan 8.190 nan 0.000 0.428 96 R N 5.562 126.022 120.500 -0.065 0.000 2.221 96 R HA 0.490 4.828 4.340 -0.002 0.000 0.327 96 R C -0.905 175.308 176.300 -0.145 0.000 1.033 96 R CA -0.743 55.299 56.100 -0.098 0.000 0.887 96 R CB 0.929 31.182 30.300 -0.077 0.000 1.057 96 R HN 0.730 nan 8.270 nan 0.000 0.455 97 I N 8.799 129.235 120.570 -0.222 0.000 2.421 97 I HA 0.123 4.292 4.170 -0.002 0.000 0.291 97 I C -1.184 174.658 176.117 -0.458 0.000 1.089 97 I CA -2.748 58.310 61.300 -0.403 0.000 1.354 97 I CB 1.241 38.949 38.000 -0.487 0.000 1.413 97 I HN 0.653 nan 8.210 nan 0.000 0.513 98 P HA -0.022 nan 4.420 nan 0.000 0.235 98 P C 0.125 177.304 177.300 -0.203 0.000 1.177 98 P CA 0.480 63.385 63.100 -0.324 0.000 0.785 98 P CB 0.112 31.567 31.700 -0.409 0.000 0.885 99 F N 0.964 120.783 119.950 -0.219 0.000 2.377 99 F HA 0.734 5.259 4.527 -0.003 0.000 0.328 99 F C -2.508 173.117 175.800 -0.293 0.000 1.094 99 F CA -3.831 54.083 58.000 -0.143 0.000 1.093 99 F CB -0.668 38.243 39.000 -0.147 0.000 1.214 99 F HN -0.282 nan 8.300 nan 0.000 0.518 100 P HA 0.307 nan 4.420 nan 0.000 0.274 100 P C -0.791 176.393 177.300 -0.193 0.000 1.231 100 P CA -0.055 62.652 63.100 -0.654 0.000 0.790 100 P CB 1.601 32.922 31.700 -0.633 0.000 0.951 101 I N 2.173 122.648 120.570 -0.158 0.000 2.436 101 I HA 0.357 4.525 4.170 -0.002 0.000 0.289 101 I C 0.658 176.806 176.117 0.052 0.000 1.010 101 I CA -1.155 60.109 61.300 -0.059 0.000 1.098 101 I CB 1.626 39.499 38.000 -0.212 0.000 1.266 101 I HN 0.163 nan 8.210 nan 0.000 0.434 102 I N 4.920 125.518 120.570 0.047 0.000 2.588 102 I HA 0.194 4.362 4.170 -0.002 0.000 0.283 102 I C 0.704 176.972 176.117 0.252 0.000 1.119 102 I CA 0.208 61.561 61.300 0.089 0.000 1.419 102 I CB 0.941 38.967 38.000 0.043 0.000 1.394 102 I HN 0.665 nan 8.210 nan 0.000 0.562 103 A N 4.793 127.688 122.820 0.124 0.000 2.253 103 A HA 0.335 4.654 4.320 -0.002 0.000 0.316 103 A C -0.370 177.220 177.584 0.010 0.000 1.327 103 A CA -0.360 51.679 52.037 0.004 0.000 0.917 103 A CB 0.228 19.080 19.000 -0.247 0.000 1.162 103 A HN 0.703 nan 8.150 nan 0.000 0.535 104 D N 3.497 123.928 120.400 0.052 0.000 2.863 104 D HA 0.368 5.007 4.640 -0.002 0.000 0.323 104 D C -1.883 174.429 176.300 0.020 0.000 1.286 104 D CA -1.734 52.288 54.000 0.038 0.000 0.921 104 D CB 0.701 41.541 40.800 0.066 0.000 1.024 104 D HN 0.216 nan 8.370 nan 0.000 0.505 105 P HA -0.130 nan 4.420 nan 0.000 0.222 105 P C 0.582 177.877 177.300 -0.007 0.000 1.142 105 P CA 1.133 64.228 63.100 -0.008 0.000 0.788 105 P CB 0.230 31.925 31.700 -0.009 0.000 0.767 106 Q N -2.893 116.907 119.800 -0.002 0.000 2.164 106 Q HA 0.295 4.633 4.340 -0.002 0.000 0.226 106 Q C 1.077 177.079 176.000 0.002 0.000 0.813 106 Q CA 0.378 56.179 55.803 -0.004 0.000 0.978 106 Q CB 0.498 29.235 28.738 -0.002 0.000 1.149 106 Q HN 0.157 nan 8.270 nan 0.000 0.489 107 G N 0.743 109.551 108.800 0.013 0.000 2.162 107 G HA2 -0.345 3.613 3.960 -0.002 0.000 0.260 107 G HA3 -0.345 3.613 3.960 -0.002 0.000 0.260 107 G C 0.883 175.799 174.900 0.026 0.000 0.976 107 G CA 0.911 46.027 45.100 0.026 0.000 0.655 107 G HN 0.357 nan 8.290 nan 0.000 0.533 108 T N 0.315 114.879 114.554 0.017 0.000 2.624 108 T HA -0.196 4.152 4.350 -0.002 0.000 0.268 108 T C 2.520 177.228 174.700 0.014 0.000 1.041 108 T CA 2.084 64.191 62.100 0.011 0.000 1.159 108 T CB -0.332 68.540 68.868 0.006 0.000 0.863 108 T HN 0.371 nan 8.240 nan 0.000 0.434 109 V N 1.632 121.559 119.914 0.022 0.000 2.307 109 V HA -0.137 3.982 4.120 -0.002 0.000 0.245 109 V C 2.914 179.030 176.094 0.035 0.000 1.045 109 V CA 1.615 63.929 62.300 0.023 0.000 1.024 109 V CB -1.290 30.557 31.823 0.039 0.000 0.651 109 V HN 0.560 nan 8.190 nan 0.000 0.449 110 A N -0.098 122.760 122.820 0.062 0.000 1.940 110 A HA -0.245 4.073 4.320 -0.002 0.000 0.219 110 A C 2.393 180.030 177.584 0.089 0.000 1.176 110 A CA 1.963 54.057 52.037 0.096 0.000 0.631 110 A CB -0.480 18.583 19.000 0.105 0.000 0.814 110 A HN 0.517 nan 8.150 nan 0.000 0.446 111 R N -1.490 119.045 120.500 0.057 0.000 2.062 111 R HA -0.076 4.262 4.340 -0.002 0.000 0.229 111 R C 2.424 178.742 176.300 0.029 0.000 1.128 111 R CA 1.317 57.445 56.100 0.047 0.000 0.960 111 R CB -0.279 30.038 30.300 0.028 0.000 0.855 111 R HN 0.400 nan 8.270 nan 0.000 0.432 112 R N 1.291 121.794 120.500 0.004 0.000 2.139 112 R HA -0.089 4.250 4.340 -0.002 0.000 0.243 112 R C 1.531 177.800 176.300 -0.052 0.000 1.145 112 R CA 1.469 57.549 56.100 -0.033 0.000 0.976 112 R CB -0.363 29.903 30.300 -0.057 0.000 0.866 112 R HN 0.226 nan 8.270 nan 0.000 0.449 113 L N -1.123 120.090 121.223 -0.018 0.000 2.628 113 L HA 0.318 4.657 4.340 -0.002 0.000 0.229 113 L C 0.938 177.930 176.870 0.203 0.000 1.137 113 L CA 0.256 55.102 54.840 0.010 0.000 0.909 113 L CB 0.107 42.134 42.059 -0.054 0.000 1.137 113 L HN 0.479 nan 8.230 nan 0.000 0.470 114 G N 0.933 109.825 108.800 0.153 0.000 2.249 114 G HA2 -0.293 3.665 3.960 -0.002 0.000 0.273 114 G HA3 -0.293 3.665 3.960 -0.002 0.000 0.273 114 G C 0.634 175.715 174.900 0.302 0.000 1.036 114 G CA 0.281 45.488 45.100 0.178 0.000 0.824 114 G HN 0.388 nan 8.290 nan 0.000 0.504 115 L N -1.169 120.235 121.223 0.302 0.000 2.591 115 L HA 0.287 4.625 4.340 -0.002 0.000 0.228 115 L C 1.194 178.235 176.870 0.286 0.000 1.133 115 L CA -0.222 54.818 54.840 0.334 0.000 0.880 115 L CB 0.162 42.398 42.059 0.294 0.000 1.033 115 L HN 0.201 nan 8.230 nan 0.000 0.450 116 L N 0.759 122.136 121.223 0.255 0.000 2.387 116 L HA 0.184 4.523 4.340 -0.002 0.000 0.267 116 L C 0.657 177.680 176.870 0.255 0.000 1.197 116 L CA 0.246 55.208 54.840 0.202 0.000 1.070 116 L CB -0.762 41.369 42.059 0.120 0.000 1.349 116 L HN 0.124 nan 8.230 nan 0.000 0.422 117 H N 1.170 120.276 119.070 0.060 0.000 2.408 117 H HA 0.303 4.857 4.556 -0.003 0.000 0.352 117 H C 0.513 175.858 175.328 0.028 0.000 1.607 117 H CA -0.217 55.847 56.048 0.026 0.000 1.445 117 H CB 0.929 30.703 29.762 0.019 0.000 1.664 117 H HN 0.489 nan 8.280 nan 0.000 0.605 118 A N 0.336 123.233 122.820 0.127 0.000 2.462 118 A HA 0.014 4.333 4.320 -0.002 0.000 0.261 118 A C 1.434 179.067 177.584 0.080 0.000 1.323 118 A CA 0.018 52.096 52.037 0.069 0.000 0.913 118 A CB -0.235 18.775 19.000 0.017 0.000 1.028 118 A HN 0.734 nan 8.150 nan 0.000 0.511 119 E N -0.125 120.145 120.200 0.116 0.000 2.478 119 E HA 0.140 4.489 4.350 -0.002 0.000 0.194 119 E C -0.862 175.789 176.600 0.085 0.000 1.045 119 E CA 0.299 56.755 56.400 0.093 0.000 0.868 119 E CB 0.167 29.929 29.700 0.102 0.000 0.885 119 E HN 0.364 nan 8.360 nan 0.000 0.505 120 S N -0.894 114.865 115.700 0.097 0.000 2.679 120 S HA 0.245 4.714 4.470 -0.002 0.000 0.326 120 S C -0.971 173.695 174.600 0.110 0.000 0.851 120 S CA -0.467 57.794 58.200 0.101 0.000 0.787 120 S CB 0.977 64.248 63.200 0.118 0.000 1.027 120 S HN 0.312 nan 8.310 nan 0.000 0.496 121 A N 2.847 125.719 122.820 0.086 0.000 2.425 121 A HA 0.754 5.073 4.320 -0.002 0.000 0.242 121 A C 0.943 178.569 177.584 0.071 0.000 1.077 121 A CA 0.963 53.039 52.037 0.065 0.000 0.781 121 A CB -0.472 18.554 19.000 0.043 0.000 1.020 121 A HN 2.393 nan 8.150 nan 0.000 0.494 122 T N -0.532 114.037 114.554 0.024 0.000 0.541 122 T HA -0.153 4.196 4.350 -0.002 0.000 0.774 122 T C -0.203 174.506 174.700 0.014 0.000 0.992 122 T CA 0.834 62.890 62.100 -0.074 0.000 4.077 122 T CB -1.661 67.089 68.868 -0.197 0.000 2.303 122 T HN 2.585 nan 8.240 nan 0.000 0.398 123 H N -0.556 118.548 119.070 0.057 0.000 3.532 123 H HA -0.112 4.444 4.556 -0.001 0.000 0.306 123 H C 0.764 176.141 175.328 0.082 0.000 0.851 123 H CA 0.854 56.942 56.048 0.066 0.000 0.926 123 H CB -1.779 28.014 29.762 0.052 0.000 1.479 123 H HN 1.084 nan 8.280 nan 0.000 0.332 124 T N 2.889 117.558 114.554 0.192 0.000 2.937 124 T HA 0.208 4.557 4.350 -0.002 0.000 0.316 124 T C 1.601 176.387 174.700 0.143 0.000 1.079 124 T CA -0.217 61.982 62.100 0.164 0.000 1.131 124 T CB 0.961 69.933 68.868 0.174 0.000 1.000 124 T HN 0.291 nan 8.240 nan 0.000 0.549 125 V N 2.892 122.862 119.914 0.093 0.000 3.611 125 V HA 0.121 4.240 4.120 -0.002 0.000 0.296 125 V C 1.452 177.582 176.094 0.061 0.000 1.091 125 V CA -0.204 62.106 62.300 0.017 0.000 1.103 125 V CB 0.235 31.918 31.823 -0.233 0.000 1.157 125 V HN 0.694 nan 8.190 nan 0.000 0.471 126 R N 0.849 121.372 120.500 0.039 0.000 4.306 126 R HA 0.279 4.617 4.340 -0.002 0.000 0.266 126 R C 0.223 176.517 176.300 -0.009 0.000 1.624 126 R CA -0.050 56.059 56.100 0.015 0.000 1.487 126 R CB -0.018 30.305 30.300 0.038 0.000 1.441 126 R HN 0.890 nan 8.270 nan 0.000 0.750 127 G N 0.125 108.918 108.800 -0.011 0.000 2.476 127 G HA2 0.403 4.361 3.960 -0.002 0.000 0.286 127 G HA3 0.403 4.361 3.960 -0.002 0.000 0.286 127 G C -0.685 174.114 174.900 -0.168 0.000 1.177 127 G CA -0.230 44.721 45.100 -0.247 0.000 0.870 127 G HN 0.115 nan 8.290 nan 0.000 0.528 128 V N 1.088 120.764 119.914 -0.397 0.000 2.623 128 V HA 0.468 4.587 4.120 -0.002 0.000 0.304 128 V C -1.233 174.656 176.094 -0.343 0.000 1.054 128 V CA -0.630 61.576 62.300 -0.156 0.000 0.882 128 V CB 1.482 33.244 31.823 -0.101 0.000 1.002 128 V HN 0.582 nan 8.190 nan 0.000 0.424 129 F N 4.487 124.405 119.950 -0.054 0.000 2.482 129 F HA 0.647 5.173 4.527 -0.002 0.000 0.331 129 F C 0.139 175.855 175.800 -0.140 0.000 1.115 129 F CA -0.784 57.186 58.000 -0.050 0.000 0.955 129 F CB 1.683 40.729 39.000 0.077 0.000 1.136 129 F HN 0.224 nan 8.300 nan 0.000 0.452 130 I N 4.332 124.913 120.570 0.019 0.000 2.330 130 I HA 0.445 4.613 4.170 -0.002 0.000 0.289 130 I C -0.956 175.053 176.117 -0.180 0.000 1.001 130 I CA -0.775 60.494 61.300 -0.051 0.000 1.193 130 I CB 1.338 39.379 38.000 0.069 0.000 1.345 130 I HN 0.208 nan 8.210 nan 0.000 0.461 131 V N 5.204 124.827 119.914 -0.485 0.000 2.555 131 V HA 0.285 4.403 4.120 -0.002 0.000 0.302 131 V C -0.295 175.316 176.094 -0.805 0.000 1.038 131 V CA -0.751 61.144 62.300 -0.674 0.000 0.887 131 V CB 1.982 33.065 31.823 -1.234 0.000 0.991 131 V HN 0.783 nan 8.190 nan 0.000 0.434 132 D N 3.914 123.706 120.400 -1.013 0.000 2.478 132 D HA 0.408 5.047 4.640 -0.002 0.000 0.269 132 D C 1.066 176.782 176.300 -0.973 0.000 1.232 132 D CA -0.118 52.772 54.000 -1.851 0.000 1.059 132 D CB 1.266 40.974 40.800 -1.820 0.000 1.104 132 D HN 0.521 nan 8.370 nan 0.000 0.566 133 A N -0.687 121.627 122.820 -0.844 0.000 2.248 133 A HA -0.089 4.230 4.320 -0.002 0.000 0.210 133 A C 1.609 179.133 177.584 -0.100 0.000 1.174 133 A CA 0.900 52.821 52.037 -0.193 0.000 0.750 133 A CB -0.830 18.223 19.000 0.088 0.000 0.780 133 A HN 0.603 nan 8.150 nan 0.000 0.478 134 R N -1.872 118.530 120.500 -0.163 0.000 2.507 134 R HA 0.395 4.734 4.340 -0.002 0.000 0.298 134 R C 0.942 177.213 176.300 -0.049 0.000 0.999 134 R CA 0.565 56.624 56.100 -0.069 0.000 1.082 134 R CB -0.572 29.694 30.300 -0.056 0.000 1.246 134 R HN 0.589 nan 8.270 nan 0.000 0.553 135 G N 0.825 109.589 108.800 -0.061 0.000 2.162 135 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.260 135 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.260 135 G C 0.035 174.933 174.900 -0.002 0.000 0.976 135 G CA 0.237 45.352 45.100 0.025 0.000 0.655 135 G HN 0.199 nan 8.290 nan 0.000 0.533 136 V N 1.653 121.502 119.914 -0.108 0.000 2.509 136 V HA 0.471 4.590 4.120 -0.002 0.000 0.284 136 V C 1.153 177.177 176.094 -0.117 0.000 1.047 136 V CA -0.665 61.587 62.300 -0.080 0.000 0.952 136 V CB 1.613 33.380 31.823 -0.093 0.000 0.988 136 V HN 0.303 nan 8.190 nan 0.000 0.469 137 I N 6.082 126.650 120.570 -0.004 0.000 2.452 137 I HA 0.231 4.400 4.170 -0.002 0.000 0.287 137 I C 1.193 177.305 176.117 -0.008 0.000 1.079 137 I CA -0.084 61.240 61.300 0.039 0.000 1.387 137 I CB 0.534 38.643 38.000 0.181 0.000 1.404 137 I HN 0.613 nan 8.210 nan 0.000 0.522 138 R N 3.458 123.934 120.500 -0.041 0.000 2.279 138 R HA 0.316 4.654 4.340 -0.002 0.000 0.195 138 R C 0.124 176.440 176.300 0.026 0.000 0.905 138 R CA 0.362 56.455 56.100 -0.012 0.000 1.044 138 R CB 0.492 30.782 30.300 -0.017 0.000 1.056 138 R HN 0.575 nan 8.270 nan 0.000 0.535 142 Y N 1.836 122.193 120.300 0.095 0.000 2.526 142 Y HA 0.498 5.046 4.550 -0.003 0.000 0.328 142 Y C -0.510 175.467 175.900 0.129 0.000 0.995 142 Y CA -0.428 57.710 58.100 0.064 0.000 1.304 142 Y CB 1.106 39.572 38.460 0.011 0.000 1.096 142 Y HN 0.313 nan 8.280 nan 0.000 0.499 143 Y N 4.585 124.902 120.300 0.027 0.000 2.354 143 Y HA 0.397 4.946 4.550 -0.003 0.000 0.322 143 Y C -1.702 174.213 175.900 0.026 0.000 1.253 143 Y CA -2.255 55.857 58.100 0.019 0.000 1.272 143 Y CB 1.126 39.577 38.460 -0.014 0.000 1.255 143 Y HN 0.353 nan 8.280 nan 0.000 0.500 147 L N 2.169 123.452 121.223 0.101 0.000 2.342 147 L HA 0.703 5.042 4.340 -0.002 0.000 0.276 147 L C 0.218 177.182 176.870 0.156 0.000 0.997 147 L CA -0.459 54.458 54.840 0.129 0.000 0.838 147 L CB 1.309 43.457 42.059 0.149 0.000 1.224 147 L HN 0.214 nan 8.230 nan 0.000 0.416 148 G N 4.222 113.080 108.800 0.098 0.000 2.554 148 G HA2 0.207 4.166 3.960 -0.002 0.000 0.238 148 G HA3 0.207 4.166 3.960 -0.002 0.000 0.238 148 G C 0.018 174.896 174.900 -0.036 0.000 1.259 148 G CA -0.398 44.724 45.100 0.036 0.000 0.843 148 G HN 0.694 nan 8.290 nan 0.000 0.582 149 R N -0.222 120.124 120.500 -0.258 0.000 2.649 149 R HA 0.276 4.614 4.340 -0.002 0.000 0.270 149 R C 0.043 176.170 176.300 -0.289 0.000 1.105 149 R CA -0.618 55.158 56.100 -0.539 0.000 1.193 149 R CB 0.730 30.583 30.300 -0.745 0.000 1.120 149 R HN 0.334 nan 8.270 nan 0.000 0.561 150 L N 2.951 124.033 121.223 -0.235 0.000 2.314 150 L HA 0.128 4.467 4.340 -0.002 0.000 0.275 150 L C 0.749 177.478 176.870 -0.235 0.000 1.068 150 L CA -0.273 54.480 54.840 -0.145 0.000 0.894 150 L CB 1.232 43.277 42.059 -0.023 0.000 1.275 150 L HN 0.588 nan 8.230 nan 0.000 0.432 151 V N 2.896 122.600 119.914 -0.351 0.000 2.490 151 V HA -0.227 3.891 4.120 -0.002 0.000 0.250 151 V C 1.855 177.785 176.094 -0.272 0.000 1.061 151 V CA 1.567 63.601 62.300 -0.442 0.000 1.064 151 V CB -0.457 30.940 31.823 -0.709 0.000 0.670 151 V HN 0.715 nan 8.190 nan 0.000 0.461 152 D N 0.066 120.330 120.400 -0.227 0.000 2.182 152 D HA -0.199 4.440 4.640 -0.002 0.000 0.201 152 D C 2.184 178.376 176.300 -0.181 0.000 0.986 152 D CA 1.531 55.395 54.000 -0.226 0.000 0.847 152 D CB -0.002 40.737 40.800 -0.103 0.000 0.942 152 D HN 0.556 nan 8.370 nan 0.000 0.467 153 E N 1.005 121.143 120.200 -0.102 0.000 2.152 153 E HA -0.082 4.266 4.350 -0.002 0.000 0.192 153 E C 2.109 178.682 176.600 -0.044 0.000 0.983 153 E CA 0.509 56.887 56.400 -0.037 0.000 0.818 153 E CB -0.276 29.428 29.700 0.008 0.000 0.758 153 E HN 0.304 nan 8.360 nan 0.000 0.467 154 I N 0.094 120.626 120.570 -0.065 0.000 2.315 154 I HA -0.224 3.945 4.170 -0.002 0.000 0.248 154 I C 2.248 178.342 176.117 -0.039 0.000 1.117 154 I CA 0.710 62.022 61.300 0.021 0.000 1.404 154 I CB -0.289 37.790 38.000 0.132 0.000 1.071 154 I HN 0.158 nan 8.210 nan 0.000 0.419 155 L N 0.459 121.500 121.223 -0.303 0.000 2.017 155 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 155 L C 2.864 179.514 176.870 -0.366 0.000 1.073 155 L CA 1.363 55.792 54.840 -0.684 0.000 0.745 155 L CB -0.554 40.648 42.059 -1.428 0.000 0.894 155 L HN 0.215 nan 8.230 nan 0.000 0.432 156 R N 0.597 120.997 120.500 -0.166 0.000 2.091 156 R HA -0.206 4.132 4.340 -0.002 0.000 0.238 156 R C 2.287 178.656 176.300 0.115 0.000 1.136 156 R CA 1.734 57.927 56.100 0.154 0.000 0.959 156 R CB -0.330 30.078 30.300 0.180 0.000 0.856 156 R HN 0.317 nan 8.270 nan 0.000 0.437 157 I N 0.192 120.794 120.570 0.054 0.000 2.163 157 I HA -0.285 3.883 4.170 -0.002 0.000 0.243 157 I C 2.344 178.482 176.117 0.036 0.000 1.085 157 I CA 1.183 62.519 61.300 0.060 0.000 1.347 157 I CB -0.216 37.823 38.000 0.065 0.000 1.044 157 I HN 0.057 nan 8.210 nan 0.000 0.408 158 V N 0.947 120.861 119.914 -0.000 0.000 2.295 158 V HA -0.306 3.813 4.120 -0.002 0.000 0.246 158 V C 2.512 178.483 176.094 -0.204 0.000 1.049 158 V CA 2.089 64.323 62.300 -0.110 0.000 1.024 158 V CB -0.659 31.093 31.823 -0.118 0.000 0.648 158 V HN 0.373 nan 8.190 nan 0.000 0.447 159 K N 1.219 121.571 120.400 -0.080 0.000 2.001 159 K HA -0.191 4.127 4.320 -0.002 0.000 0.214 159 K C 2.116 178.686 176.600 -0.050 0.000 1.050 159 K CA 2.148 58.427 56.287 -0.014 0.000 0.934 159 K CB -0.968 31.666 32.500 0.224 0.000 0.718 159 K HN 0.342 nan 8.250 nan 0.000 0.443 160 A N 0.798 123.617 122.820 -0.002 0.000 1.892 160 A HA -0.182 4.136 4.320 -0.002 0.000 0.218 160 A C 2.340 179.813 177.584 -0.185 0.000 1.188 160 A CA 2.038 53.972 52.037 -0.171 0.000 0.631 160 A CB -0.904 18.056 19.000 -0.065 0.000 0.822 160 A HN 0.384 nan 8.150 nan 0.000 0.447 161 L N -0.952 120.221 121.223 -0.084 0.000 2.046 161 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 161 L C 2.656 179.519 176.870 -0.013 0.000 1.077 161 L CA 1.740 56.579 54.840 -0.002 0.000 0.747 161 L CB -0.465 41.693 42.059 0.165 0.000 0.896 161 L HN 0.395 nan 8.230 nan 0.000 0.432 162 K N 0.049 120.360 120.400 -0.148 0.000 2.057 162 K HA -0.140 4.179 4.320 -0.002 0.000 0.206 162 K C 2.129 178.676 176.600 -0.089 0.000 1.050 162 K CA 1.106 57.302 56.287 -0.153 0.000 0.935 162 K CB -0.189 32.112 32.500 -0.332 0.000 0.715 162 K HN 0.266 nan 8.250 nan 0.000 0.439 163 L N 0.218 121.364 121.223 -0.129 0.000 2.046 163 L HA -0.146 4.192 4.340 -0.002 0.000 0.208 163 L C 2.562 179.354 176.870 -0.130 0.000 1.077 163 L CA 1.437 56.197 54.840 -0.134 0.000 0.747 163 L CB -0.854 41.067 42.059 -0.229 0.000 0.896 163 L HN 0.354 nan 8.230 nan 0.000 0.432 164 G N -0.531 108.176 108.800 -0.155 0.000 2.440 164 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.218 164 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.218 164 G C 1.137 176.012 174.900 -0.043 0.000 1.154 164 G CA 0.922 45.950 45.100 -0.120 0.000 0.767 164 G HN 0.298 nan 8.290 nan 0.000 0.552 165 D N 0.676 121.077 120.400 0.002 0.000 2.097 165 D HA -0.098 4.541 4.640 -0.002 0.000 0.197 165 D C 3.047 179.366 176.300 0.032 0.000 0.984 165 D CA 1.638 55.665 54.000 0.045 0.000 0.826 165 D CB -0.391 40.480 40.800 0.118 0.000 0.973 165 D HN 0.449 nan 8.370 nan 0.000 0.460 166 S N 0.180 115.891 115.700 0.019 0.000 2.387 166 S HA -0.046 4.423 4.470 -0.002 0.000 0.226 166 S C 1.987 176.595 174.600 0.013 0.000 1.026 166 S CA 0.538 58.750 58.200 0.020 0.000 0.972 166 S CB -0.495 62.712 63.200 0.012 0.000 0.814 166 S HN 0.220 nan 8.310 nan 0.000 0.477 167 L N 0.652 121.874 121.223 -0.002 0.000 2.611 167 L HA 0.325 4.663 4.340 -0.002 0.000 0.229 167 L C 0.085 176.959 176.870 0.006 0.000 1.137 167 L CA -0.211 54.632 54.840 0.005 0.000 0.901 167 L CB -0.555 41.501 42.059 -0.006 0.000 1.098 167 L HN 0.168 nan 8.230 nan 0.000 0.456 168 K N 1.726 122.128 120.400 0.003 0.000 3.451 168 K HA -0.164 4.155 4.320 -0.002 0.000 0.273 168 K C -0.424 176.170 176.600 -0.010 0.000 0.944 168 K CA 0.528 56.818 56.287 0.006 0.000 0.734 168 K CB -1.004 31.510 32.500 0.024 0.000 1.437 168 K HN 0.292 nan 8.250 nan 0.000 0.454 169 R N -0.646 119.831 120.500 -0.038 0.000 2.836 169 R HA 0.666 5.005 4.340 -0.002 0.000 0.269 169 R C -0.535 175.711 176.300 -0.090 0.000 1.010 169 R CA -0.541 55.522 56.100 -0.061 0.000 0.930 169 R CB 1.903 32.159 30.300 -0.074 0.000 1.218 169 R HN 0.254 nan 8.270 nan 0.000 0.473 170 A N 1.031 123.793 122.820 -0.096 0.000 2.306 170 A HA 0.658 4.977 4.320 -0.002 0.000 0.330 170 A C -0.475 177.010 177.584 -0.165 0.000 1.146 170 A CA -0.574 51.397 52.037 -0.110 0.000 0.827 170 A CB 1.107 20.053 19.000 -0.091 0.000 1.178 170 A HN 0.304 nan 8.150 nan 0.000 0.490 171 V N 3.283 123.087 119.914 -0.183 0.000 2.398 171 V HA 0.441 4.560 4.120 -0.002 0.000 0.286 171 V C -1.918 174.106 176.094 -0.116 0.000 1.026 171 V CA -1.249 60.903 62.300 -0.248 0.000 0.868 171 V CB 1.235 32.863 31.823 -0.326 0.000 0.982 171 V HN 0.931 nan 8.190 nan 0.000 0.443 172 P HA 0.313 nan 4.420 nan 0.000 0.274 172 P C -0.264 177.079 177.300 0.071 0.000 1.237 172 P CA -0.209 62.893 63.100 0.003 0.000 0.793 172 P CB 1.014 32.730 31.700 0.026 0.000 0.977 173 A N 2.106 124.947 122.820 0.034 0.000 2.565 173 A HA 0.013 4.331 4.320 -0.002 0.000 0.237 173 A C 0.857 178.486 177.584 0.075 0.000 1.053 173 A CA 0.694 52.760 52.037 0.047 0.000 0.755 173 A CB -0.849 18.165 19.000 0.023 0.000 0.980 173 A HN 0.751 nan 8.150 nan 0.000 0.506 174 D N -0.888 119.560 120.400 0.081 0.000 3.077 174 D HA -0.189 4.450 4.640 -0.002 0.000 0.217 174 D C -0.135 176.212 176.300 0.078 0.000 1.162 174 D CA 1.609 55.646 54.000 0.062 0.000 0.943 174 D CB -1.880 38.929 40.800 0.016 0.000 1.122 174 D HN 0.809 nan 8.370 nan 0.000 0.413 175 W N 3.048 124.327 121.300 -0.034 0.000 2.209 175 W HA 0.155 4.813 4.660 -0.003 0.000 0.344 175 W C -1.416 175.087 176.519 -0.027 0.000 1.285 175 W CA -0.616 56.706 57.345 -0.038 0.000 1.267 175 W CB 0.477 29.916 29.460 -0.036 0.000 1.167 175 W HN -0.131 nan 8.180 nan 0.000 0.574 176 P HA 0.012 nan 4.420 nan 0.000 0.256 176 P C -0.530 176.374 177.300 -0.660 0.000 1.384 176 P CA 0.599 62.749 63.100 -1.584 0.000 0.879 176 P CB 0.188 30.764 31.700 -1.873 0.000 1.403 177 N N 0.936 119.429 118.700 -0.346 0.000 2.610 177 N HA 0.066 4.804 4.740 -0.002 0.000 0.309 177 N C -0.059 175.381 175.510 -0.117 0.000 1.536 177 N CA -0.290 52.638 53.050 -0.204 0.000 0.954 177 N CB -0.289 38.103 38.487 -0.159 0.000 1.310 177 N HN 0.150 nan 8.380 nan 0.000 0.502 178 N N 0.890 119.535 118.700 -0.092 0.000 2.492 178 N HA -0.013 4.725 4.740 -0.002 0.000 0.262 178 N C 0.979 176.447 175.510 -0.070 0.000 1.202 178 N CA 0.234 53.257 53.050 -0.045 0.000 0.926 178 N CB 0.913 39.391 38.487 -0.016 0.000 1.078 178 N HN 0.141 nan 8.380 nan 0.000 0.454 179 E N 2.343 122.512 120.200 -0.051 0.000 2.204 179 E HA -0.104 4.245 4.350 -0.002 0.000 0.194 179 E C 1.044 177.603 176.600 -0.068 0.000 0.989 179 E CA 0.905 57.273 56.400 -0.052 0.000 0.824 179 E CB 0.078 29.758 29.700 -0.033 0.000 0.756 179 E HN 0.679 nan 8.360 nan 0.000 0.477 180 I N 0.536 121.058 120.570 -0.081 0.000 2.494 180 I HA -0.048 4.120 4.170 -0.002 0.000 0.250 180 I C 2.139 178.106 176.117 -0.251 0.000 1.112 180 I CA 0.841 62.068 61.300 -0.122 0.000 1.438 180 I CB 0.108 38.061 38.000 -0.079 0.000 1.111 180 I HN 0.115 nan 8.210 nan 0.000 0.431 181 I N -2.549 117.804 120.570 -0.362 0.000 4.102 181 I HA 0.536 4.705 4.170 -0.002 0.000 0.325 181 I C 1.131 177.021 176.117 -0.377 0.000 1.471 181 I CA -0.011 60.871 61.300 -0.696 0.000 1.133 181 I CB 0.271 37.346 38.000 -1.542 0.000 1.184 181 I HN 0.225 nan 8.210 nan 0.000 0.451 182 G N 3.917 112.600 108.800 -0.194 0.000 2.646 182 G HA2 -0.407 3.552 3.960 -0.002 0.000 0.324 182 G HA3 -0.407 3.552 3.960 -0.002 0.000 0.324 182 G C 0.693 175.528 174.900 -0.108 0.000 1.195 182 G CA 1.016 46.039 45.100 -0.129 0.000 0.976 182 G HN 0.780 nan 8.290 nan 0.000 0.546 183 E N 1.673 121.839 120.200 -0.057 0.000 2.463 183 E HA 0.424 4.773 4.350 -0.002 0.000 0.193 183 E C 1.188 178.040 176.600 0.421 0.000 1.041 183 E CA 0.219 56.628 56.400 0.015 0.000 0.879 183 E CB 0.117 29.777 29.700 -0.066 0.000 0.997 183 E HN 0.831 nan 8.360 nan 0.000 0.478 184 G N 1.545 110.497 108.800 0.253 0.000 2.491 184 G HA2 0.345 4.304 3.960 -0.002 0.000 0.242 184 G HA3 0.345 4.304 3.960 -0.002 0.000 0.242 184 G C -0.383 174.678 174.900 0.269 0.000 1.266 184 G CA -0.481 44.811 45.100 0.321 0.000 0.844 184 G HN 0.128 nan 8.290 nan 0.000 0.571 185 L N 1.636 122.994 121.223 0.226 0.000 2.309 185 L HA 0.402 4.741 4.340 -0.002 0.000 0.282 185 L C 0.201 177.135 176.870 0.106 0.000 1.036 185 L CA -0.740 54.125 54.840 0.042 0.000 0.806 185 L CB 1.806 43.837 42.059 -0.047 0.000 1.220 185 L HN 0.348 nan 8.230 nan 0.000 0.429 186 I N 2.906 123.486 120.570 0.016 0.000 2.441 186 I HA 0.101 4.270 4.170 -0.002 0.000 0.287 186 I C 0.064 176.162 176.117 -0.031 0.000 1.049 186 I CA -0.402 60.912 61.300 0.023 0.000 1.381 186 I CB 1.465 39.413 38.000 -0.087 0.000 1.409 186 I HN 0.227 nan 8.210 nan 0.000 0.523 187 V N 8.785 128.663 119.914 -0.059 0.000 2.555 187 V HA 0.123 4.242 4.120 -0.002 0.000 0.286 187 V C -1.966 174.095 176.094 -0.055 0.000 1.044 187 V CA -1.424 60.797 62.300 -0.132 0.000 1.026 187 V CB 0.556 32.157 31.823 -0.369 0.000 0.981 187 V HN 0.611 nan 8.190 nan 0.000 0.480 188 P HA 0.103 nan 4.420 nan 0.000 0.262 188 P C -2.425 174.908 177.300 0.054 0.000 1.182 188 P CA -0.573 62.532 63.100 0.010 0.000 0.761 188 P CB -0.182 31.528 31.700 0.018 0.000 0.795 189 P HA 0.095 nan 4.420 nan 0.000 0.268 189 P C -2.409 175.011 177.300 0.200 0.000 1.208 189 P CA -0.869 62.339 63.100 0.180 0.000 0.777 189 P CB -0.842 30.973 31.700 0.190 0.000 0.875 190 P HA 0.131 nan 4.420 nan 0.000 0.275 190 P C 0.469 177.898 177.300 0.216 0.000 1.228 190 P CA -0.038 63.203 63.100 0.234 0.000 0.786 190 P CB 0.264 32.130 31.700 0.276 0.000 0.927 191 T N -2.977 111.652 114.554 0.125 0.000 3.044 191 T HA 0.208 4.557 4.350 -0.002 0.000 0.260 191 T C 0.454 175.185 174.700 0.051 0.000 1.019 191 T CA -0.033 62.126 62.100 0.099 0.000 0.921 191 T CB -0.550 68.361 68.868 0.071 0.000 1.053 191 T HN 0.532 nan 8.240 nan 0.000 0.533 192 T N -2.065 112.503 114.554 0.022 0.000 2.896 192 T HA 0.507 4.856 4.350 -0.002 0.000 0.297 192 T C 0.564 175.209 174.700 -0.092 0.000 1.108 192 T CA -0.775 61.310 62.100 -0.025 0.000 1.004 192 T CB 2.412 71.272 68.868 -0.014 0.000 1.159 192 T HN -0.050 nan 8.240 nan 0.000 0.499 193 E N 0.370 120.497 120.200 -0.122 0.000 2.070 193 E HA -0.203 4.146 4.350 -0.002 0.000 0.197 193 E C 1.253 177.764 176.600 -0.148 0.000 1.004 193 E CA 1.773 58.062 56.400 -0.186 0.000 0.805 193 E CB -0.012 29.606 29.700 -0.136 0.000 0.744 193 E HN 0.639 nan 8.360 nan 0.000 0.451 194 D N 0.148 120.498 120.400 -0.082 0.000 2.097 194 D HA -0.183 4.455 4.640 -0.002 0.000 0.195 194 D C 1.919 178.197 176.300 -0.037 0.000 0.989 194 D CA 0.928 54.896 54.000 -0.053 0.000 0.827 194 D CB -0.283 40.500 40.800 -0.028 0.000 0.966 194 D HN 0.201 nan 8.370 nan 0.000 0.456 195 Q N 0.157 119.945 119.800 -0.021 0.000 2.135 195 Q HA -0.136 4.202 4.340 -0.002 0.000 0.204 195 Q C 2.016 178.033 176.000 0.028 0.000 0.981 195 Q CA 1.512 57.327 55.803 0.019 0.000 0.856 195 Q CB -0.019 28.743 28.738 0.040 0.000 0.902 195 Q HN 0.212 nan 8.270 nan 0.000 0.425 196 A N 0.552 123.342 122.820 -0.051 0.000 1.969 196 A HA -0.147 4.172 4.320 -0.002 0.000 0.218 196 A C 1.954 179.503 177.584 -0.058 0.000 1.169 196 A CA 1.082 53.073 52.037 -0.077 0.000 0.635 196 A CB -0.291 18.363 19.000 -0.577 0.000 0.810 196 A HN 0.284 nan 8.150 nan 0.000 0.445 197 R N -0.608 119.837 120.500 -0.092 0.000 2.062 197 R HA -0.006 4.333 4.340 -0.002 0.000 0.229 197 R C 2.485 178.790 176.300 0.009 0.000 1.128 197 R CA 1.071 57.144 56.100 -0.046 0.000 0.960 197 R CB -0.466 29.800 30.300 -0.056 0.000 0.855 197 R HN 0.476 nan 8.270 nan 0.000 0.432 198 A N 1.529 124.358 122.820 0.014 0.000 2.032 198 A HA -0.158 4.161 4.320 -0.002 0.000 0.221 198 A C 1.295 178.919 177.584 0.067 0.000 1.165 198 A CA 0.837 52.894 52.037 0.034 0.000 0.645 198 A CB -0.380 18.640 19.000 0.035 0.000 0.807 198 A HN 0.192 nan 8.150 nan 0.000 0.453 202 S N 1.874 117.538 115.700 -0.061 0.000 2.505 202 S HA 0.823 5.292 4.470 -0.002 0.000 0.273 202 S C 0.119 174.657 174.600 -0.102 0.000 1.123 202 S CA -0.016 58.123 58.200 -0.102 0.000 1.006 202 S CB 1.067 64.155 63.200 -0.187 0.000 1.243 202 S HN 0.557 nan 8.310 nan 0.000 0.498 203 G N 0.527 109.260 108.800 -0.111 0.000 3.102 203 G HA2 0.531 4.489 3.960 -0.002 0.000 0.345 203 G HA3 0.531 4.489 3.960 -0.002 0.000 0.345 203 G C -0.474 174.368 174.900 -0.096 0.000 1.200 203 G CA -0.138 44.907 45.100 -0.092 0.000 1.163 203 G HN 0.434 nan 8.290 nan 0.000 0.465 204 Q N 0.524 120.272 119.800 -0.088 0.000 2.439 204 Q HA -0.128 4.211 4.340 -0.002 0.000 0.179 204 Q C -1.012 175.046 176.000 0.097 0.000 0.624 204 Q CA 0.117 55.901 55.803 -0.032 0.000 1.436 204 Q CB -1.690 27.032 28.738 -0.026 0.000 0.814 204 Q HN 0.855 nan 8.270 nan 0.000 1.121 205 Y N 0.678 120.849 120.300 -0.214 0.000 2.542 205 Y HA 0.358 4.907 4.550 -0.002 0.000 0.316 205 Y C 0.232 175.919 175.900 -0.354 0.000 1.107 205 Y CA -0.947 57.006 58.100 -0.245 0.000 1.233 205 Y CB 0.710 39.098 38.460 -0.121 0.000 1.111 205 Y HN -0.139 nan 8.280 nan 0.000 0.613 206 R N 0.687 120.878 120.500 -0.515 0.000 2.679 206 R HA 0.331 4.669 4.340 -0.002 0.000 0.268 206 R C -0.787 175.255 176.300 -0.430 0.000 1.044 206 R CA 0.381 56.131 56.100 -0.583 0.000 1.105 206 R CB 0.244 29.933 30.300 -1.018 0.000 0.989 206 R HN 0.314 nan 8.270 nan 0.000 0.447 207 c N 1.999 120.479 118.600 -0.200 0.000 2.797 207 c HA 0.362 4.930 4.570 -0.002 0.000 0.306 207 c C 1.217 175.209 174.090 -0.163 0.000 1.207 207 c CA -0.787 55.474 56.329 -0.113 0.000 1.507 207 c CB 1.460 43.938 42.510 -0.053 0.000 2.028 207 c HN 0.874 nan 8.230 nan 0.000 0.475 208 L N 0.791 121.829 121.223 -0.308 0.000 2.515 208 L HA 0.297 4.635 4.340 -0.002 0.000 0.223 208 L C 0.348 176.976 176.870 -0.404 0.000 1.079 208 L CA 1.086 55.680 54.840 -0.409 0.000 0.857 208 L CB 0.074 41.701 42.059 -0.719 0.000 1.050 208 L HN 0.692 nan 8.230 nan 0.000 0.476 209 D N -2.200 117.906 120.400 -0.490 0.000 2.725 209 D HA 0.030 4.668 4.640 -0.002 0.000 0.292 209 D C -0.053 176.014 176.300 -0.388 0.000 1.288 209 D CA -0.545 53.135 54.000 -0.533 0.000 0.784 209 D CB 0.566 40.773 40.800 -0.988 0.000 1.308 209 D HN 0.023 nan 8.370 nan 0.000 0.429 210 W N 1.048 122.289 121.300 -0.098 0.000 2.421 210 W HA -0.035 4.623 4.660 -0.003 0.000 0.270 210 W C 1.158 177.737 176.519 0.101 0.000 1.233 210 W CA 0.465 57.832 57.345 0.037 0.000 1.226 210 W CB -0.824 28.709 29.460 0.122 0.000 1.121 210 W HN 0.492 nan 8.180 nan 0.000 0.579 211 W N -1.602 119.479 121.300 -0.364 0.000 3.290 211 W HA 0.302 4.961 4.660 -0.002 0.000 0.287 211 W C -0.633 175.870 176.519 -0.027 0.000 1.288 211 W CA -0.622 56.566 57.345 -0.263 0.000 1.725 211 W CB -1.258 27.741 29.460 -0.769 0.000 1.103 211 W HN -0.214 nan 8.180 nan 0.000 0.670 212 F N 2.654 122.279 119.950 -0.541 0.000 2.809 212 F HA 0.475 5.000 4.527 -0.002 0.000 0.369 212 F C -0.951 174.768 175.800 -0.134 0.000 1.225 212 F CA -1.651 56.115 58.000 -0.389 0.000 1.201 212 F CB -0.197 38.299 39.000 -0.841 0.000 1.527 212 F HN -0.262 nan 8.300 nan 0.000 0.565 213 c N 4.055 122.841 118.600 0.309 0.000 2.667 213 c HA 0.804 5.372 4.570 -0.002 0.000 0.323 213 c C -0.749 173.505 174.090 0.275 0.000 1.214 213 c CA -0.614 55.829 56.329 0.189 0.000 1.721 213 c CB 1.556 44.036 42.510 -0.050 0.000 2.275 213 c HN 0.817 nan 8.230 nan 0.000 0.491 214 W N 1.110 122.383 121.300 -0.046 0.000 3.005 214 W HA 0.661 5.319 4.660 -0.002 0.000 0.343 214 W C -1.686 174.831 176.519 -0.003 0.000 1.243 214 W CA -0.746 56.574 57.345 -0.042 0.000 1.186 214 W CB 0.589 30.098 29.460 0.081 0.000 1.453 214 W HN 0.726 nan 8.180 nan 0.000 0.575 215 D N -0.778 119.781 120.400 0.266 0.000 2.812 215 D HA 0.497 5.136 4.640 -0.002 0.000 0.318 215 D C -0.652 175.844 176.300 0.327 0.000 1.234 215 D CA -0.465 53.636 54.000 0.169 0.000 0.989 215 D CB 1.260 42.169 40.800 0.183 0.000 1.442 215 D HN 0.308 nan 8.370 nan 0.000 0.537 216 T N -2.758 111.936 114.554 0.233 0.000 3.504 216 T HA 0.407 4.756 4.350 -0.002 0.000 0.286 216 T C -1.981 172.819 174.700 0.167 0.000 1.530 216 T CA -0.898 61.347 62.100 0.242 0.000 1.652 216 T CB 0.809 69.817 68.868 0.234 0.000 0.895 216 T HN 0.300 nan 8.240 nan 0.000 0.674 217 P HA 0.286 nan 4.420 nan 0.000 0.249 217 P C 0.515 177.874 177.300 0.099 0.000 1.229 217 P CA -0.121 63.043 63.100 0.107 0.000 0.788 217 P CB -0.002 31.755 31.700 0.094 0.000 1.072 218 A N 1.171 124.072 122.820 0.135 0.000 2.409 218 A HA 0.412 4.731 4.320 -0.002 0.000 0.262 218 A C 0.826 178.478 177.584 0.113 0.000 1.113 218 A CA -0.219 51.903 52.037 0.141 0.000 0.790 218 A CB -0.014 19.143 19.000 0.261 0.000 1.046 218 A HN 0.322 nan 8.150 nan 0.000 0.496 219 S N 2.151 117.898 115.700 0.079 0.000 2.579 219 S HA 0.131 4.599 4.470 -0.002 0.000 0.275 219 S C 1.220 175.846 174.600 0.044 0.000 1.345 219 S CA 0.274 58.505 58.200 0.052 0.000 1.031 219 S CB 0.648 63.867 63.200 0.033 0.000 0.892 219 S HN 0.870 nan 8.310 nan 0.000 0.529 220 R N 1.185 121.699 120.500 0.022 0.000 2.103 220 R HA -0.172 4.166 4.340 -0.002 0.000 0.242 220 R C 1.171 177.459 176.300 -0.019 0.000 1.142 220 R CA 2.275 58.375 56.100 0.000 0.000 0.960 220 R CB -0.649 29.647 30.300 -0.006 0.000 0.858 220 R HN 0.802 nan 8.270 nan 0.000 0.439 221 D N 0.685 121.076 120.400 -0.016 0.000 2.087 221 D HA -0.179 4.460 4.640 -0.002 0.000 0.192 221 D C 1.525 177.801 176.300 -0.040 0.000 0.993 221 D CA 1.532 55.513 54.000 -0.032 0.000 0.828 221 D CB -0.555 40.231 40.800 -0.022 0.000 0.968 221 D HN 0.296 nan 8.370 nan 0.000 0.448 222 D N 0.398 120.797 120.400 -0.003 0.000 2.126 222 D HA -0.133 4.506 4.640 -0.002 0.000 0.190 222 D C 2.318 178.631 176.300 0.023 0.000 1.001 222 D CA 0.677 54.694 54.000 0.028 0.000 0.841 222 D CB -0.462 40.390 40.800 0.088 0.000 0.949 222 D HN 0.066 nan 8.370 nan 0.000 0.446 223 V N 0.914 120.842 119.914 0.024 0.000 2.407 223 V HA -0.207 3.912 4.120 -0.002 0.000 0.248 223 V C 2.410 178.381 176.094 -0.205 0.000 1.055 223 V CA 1.532 63.773 62.300 -0.099 0.000 1.049 223 V CB -0.368 31.402 31.823 -0.089 0.000 0.662 223 V HN 0.069 nan 8.190 nan 0.000 0.455 224 E N 0.449 120.558 120.200 -0.151 0.000 2.072 224 E HA -0.209 4.140 4.350 -0.002 0.000 0.191 224 E C 2.226 178.677 176.600 -0.249 0.000 0.985 224 E CA 1.520 57.815 56.400 -0.175 0.000 0.801 224 E CB -0.256 29.373 29.700 -0.119 0.000 0.750 224 E HN 0.680 nan 8.360 nan 0.000 0.452 225 E N -0.574 119.470 120.200 -0.260 0.000 2.077 225 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 225 E C 1.818 177.930 176.600 -0.813 0.000 0.989 225 E CA 1.106 57.256 56.400 -0.416 0.000 0.800 225 E CB -0.142 29.386 29.700 -0.286 0.000 0.746 225 E HN 0.276 nan 8.360 nan 0.000 0.452 226 A N 1.076 123.547 122.820 -0.581 0.000 1.968 226 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 226 A C 2.081 179.399 177.584 -0.442 0.000 1.169 226 A CA 0.919 52.622 52.037 -0.556 0.000 0.638 226 A CB -0.283 18.595 19.000 -0.202 0.000 0.812 226 A HN 0.142 nan 8.150 nan 0.000 0.446 227 R N -0.205 120.065 120.500 -0.382 0.000 2.148 227 R HA -0.099 4.240 4.340 -0.002 0.000 0.223 227 R C 2.204 178.370 176.300 -0.223 0.000 1.088 227 R CA 1.342 57.277 56.100 -0.275 0.000 0.985 227 R CB -0.274 29.881 30.300 -0.242 0.000 0.880 227 R HN 0.769 nan 8.270 nan 0.000 0.451 228 R N -0.559 119.770 120.500 -0.285 0.000 2.236 228 R HA -0.029 4.310 4.340 -0.002 0.000 0.208 228 R C 1.141 177.399 176.300 -0.069 0.000 1.036 228 R CA 0.819 56.813 56.100 -0.177 0.000 1.001 228 R CB -0.338 29.867 30.300 -0.158 0.000 0.896 228 R HN 0.117 nan 8.270 nan 0.000 0.464 229 Y N 1.295 121.539 120.300 -0.094 0.000 2.163 229 Y HA -0.095 4.454 4.550 -0.002 0.000 0.288 229 Y C 2.043 177.892 175.900 -0.084 0.000 1.136 229 Y CA 0.465 58.506 58.100 -0.099 0.000 1.147 229 Y CB -0.608 37.785 38.460 -0.111 0.000 0.987 229 Y HN -0.041 nan 8.280 nan 0.000 0.509 230 L N -0.009 121.268 121.223 0.089 0.000 2.046 230 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 230 L C 2.405 179.270 176.870 -0.007 0.000 1.077 230 L CA 1.505 56.357 54.840 0.019 0.000 0.747 230 L CB -1.112 40.933 42.059 -0.023 0.000 0.896 230 L HN 0.137 nan 8.230 nan 0.000 0.432 231 R N -0.858 119.626 120.500 -0.026 0.000 2.096 231 R HA -0.160 4.179 4.340 -0.002 0.000 0.235 231 R C 2.347 178.639 176.300 -0.013 0.000 1.127 231 R CA 1.293 57.375 56.100 -0.030 0.000 0.968 231 R CB -0.341 29.932 30.300 -0.045 0.000 0.861 231 R HN 0.305 nan 8.270 nan 0.000 0.440 232 R N 0.671 121.172 120.500 0.001 0.000 2.120 232 R HA -0.090 4.249 4.340 -0.002 0.000 0.234 232 R C 2.028 178.327 176.300 -0.001 0.000 1.123 232 R CA 1.443 57.547 56.100 0.006 0.000 0.975 232 R CB -0.129 30.185 30.300 0.024 0.000 0.866 232 R HN 0.196 nan 8.270 nan 0.000 0.446 233 A N 0.400 123.219 122.820 -0.002 0.000 1.968 233 A HA 0.045 4.363 4.320 -0.002 0.000 0.217 233 A C 2.232 179.810 177.584 -0.009 0.000 1.169 233 A CA 1.248 53.278 52.037 -0.012 0.000 0.638 233 A CB -0.455 18.538 19.000 -0.012 0.000 0.812 233 A HN 0.498 nan 8.150 nan 0.000 0.446 234 A N -0.626 122.189 122.820 -0.009 0.000 2.067 234 A HA 0.138 4.456 4.320 -0.002 0.000 0.217 234 A C 0.869 178.448 177.584 -0.008 0.000 1.156 234 A CA 0.599 52.630 52.037 -0.010 0.000 0.683 234 A CB -0.108 18.883 19.000 -0.015 0.000 0.808 234 A HN 0.472 nan 8.150 nan 0.000 0.455 235 E N 0.247 120.443 120.200 -0.006 0.000 2.283 235 E HA 0.314 4.662 4.350 -0.002 0.000 0.278 235 E C -0.084 176.517 176.600 0.002 0.000 1.027 235 E CA -0.244 56.154 56.400 -0.003 0.000 0.843 235 E CB 0.835 30.533 29.700 -0.003 0.000 1.062 235 E HN 0.297 nan 8.360 nan 0.000 0.401 236 K N 5.216 125.619 120.400 0.004 0.000 2.378 236 K HA 0.137 4.455 4.320 -0.002 0.000 0.288 236 K C -1.958 174.652 176.600 0.017 0.000 1.057 236 K CA -1.517 54.776 56.287 0.010 0.000 0.971 236 K CB 0.320 32.825 32.500 0.010 0.000 0.975 236 K HN 0.349 nan 8.250 nan 0.000 0.475 237 P HA -0.067 nan 4.420 nan 0.000 0.264 237 P C -0.444 176.880 177.300 0.041 0.000 1.183 237 P CA 0.071 63.191 63.100 0.033 0.000 0.763 237 P CB 1.210 32.937 31.700 0.045 0.000 0.807 238 A N 2.991 125.833 122.820 0.035 0.000 2.251 238 A HA 0.043 4.361 4.320 -0.002 0.000 0.209 238 A C 0.910 178.521 177.584 0.045 0.000 1.187 238 A CA 0.491 52.549 52.037 0.036 0.000 0.823 238 A CB -0.281 18.733 19.000 0.023 0.000 0.846 238 A HN 0.591 nan 8.150 nan 0.000 0.486 239 K N 0.788 121.221 120.400 0.054 0.000 2.731 239 K HA 0.386 4.704 4.320 -0.002 0.000 0.257 239 K C -1.774 174.877 176.600 0.085 0.000 1.032 239 K CA -0.405 55.915 56.287 0.054 0.000 0.983 239 K CB 0.591 33.104 32.500 0.021 0.000 1.248 239 K HN 0.216 nan 8.250 nan 0.000 0.484 240 L N 4.915 126.239 121.223 0.168 0.000 2.331 240 L HA 0.160 4.499 4.340 -0.002 0.000 0.278 240 L C 1.169 178.131 176.870 0.154 0.000 1.106 240 L CA -0.756 54.253 54.840 0.282 0.000 0.824 240 L CB 0.660 43.100 42.059 0.635 0.000 1.142 240 L HN 0.577 nan 8.230 nan 0.000 0.443 241 L N 3.786 125.097 121.223 0.147 0.000 2.633 241 L HA -0.088 4.250 4.340 -0.002 0.000 0.235 241 L C 0.712 177.614 176.870 0.053 0.000 1.163 241 L CA 0.789 55.666 54.840 0.062 0.000 0.859 241 L CB -1.842 40.264 42.059 0.079 0.000 0.973 241 L HN 0.493 nan 8.230 nan 0.000 0.451 242 Y N 0.000 120.328 120.300 0.047 0.000 2.660 242 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 242 Y CA 0.000 58.134 58.100 0.057 0.000 1.940 242 Y CB 0.000 38.496 38.460 0.060 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758