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_D 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 YE 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 0.000 177.241 177.300 -0.098 0.000 1.155 2 P CA 0.000 63.055 63.100 -0.075 0.000 0.800 2 P CB 0.000 31.655 31.700 -0.074 0.000 0.726 3 G N 0.194 108.923 108.800 -0.118 0.000 2.727 3 G HA2 0.694 4.653 3.960 -0.001 0.000 0.289 3 G HA3 0.694 4.653 3.960 -0.001 0.000 0.289 3 G C -1.612 173.232 174.900 -0.094 0.000 1.418 3 G CA -0.361 44.655 45.100 -0.140 0.000 0.818 3 G HN 0.478 nan 8.290 nan 0.000 0.486 4 S N -1.215 114.445 115.700 -0.066 0.000 2.570 4 S HA 0.707 5.177 4.470 -0.001 0.000 0.286 4 S C -1.349 173.256 174.600 0.009 0.000 1.143 4 S CA -0.621 57.562 58.200 -0.029 0.000 0.921 4 S CB 1.245 64.432 63.200 -0.022 0.000 1.108 4 S HN 0.834 nan 8.310 nan 0.000 0.456 5 I N 0.641 121.232 120.570 0.035 0.000 3.181 5 I HA 0.606 4.775 4.170 -0.001 0.000 0.311 5 I C -2.663 173.514 176.117 0.100 0.000 1.287 5 I CA -1.992 59.371 61.300 0.104 0.000 0.958 5 I CB 1.330 39.443 38.000 0.188 0.000 1.294 5 I HN 0.450 nan 8.210 nan 0.000 0.467 6 P HA 0.352 nan 4.420 nan 0.000 0.270 6 P C -1.285 176.096 177.300 0.135 0.000 1.227 6 P CA -0.078 63.067 63.100 0.074 0.000 0.788 6 P CB 0.340 32.048 31.700 0.014 0.000 0.926 7 L N 0.801 122.078 121.223 0.090 0.000 2.341 7 L HA 0.488 4.828 4.340 -0.001 0.000 0.267 7 L C 0.356 177.279 176.870 0.089 0.000 1.009 7 L CA -1.168 53.726 54.840 0.090 0.000 0.819 7 L CB 1.238 43.328 42.059 0.052 0.000 1.323 7 L HN 0.250 nan 8.230 nan 0.000 0.425 8 I N 1.548 122.169 120.570 0.085 0.000 2.710 8 I HA 0.079 4.248 4.170 -0.001 0.000 0.286 8 I C 1.290 177.431 176.117 0.040 0.000 1.181 8 I CA 1.418 62.758 61.300 0.067 0.000 1.430 8 I CB 0.671 38.704 38.000 0.055 0.000 1.367 8 I HN 0.987 nan 8.210 nan 0.000 0.577 9 G N 4.177 112.993 108.800 0.027 0.000 2.234 9 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.235 9 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.235 9 G C 0.223 175.130 174.900 0.012 0.000 0.997 9 G CA -0.331 44.776 45.100 0.011 0.000 0.623 9 G HN 0.616 nan 8.290 nan 0.000 0.514 10 E N 0.424 120.638 120.200 0.024 0.000 2.369 10 E HA 0.461 4.811 4.350 -0.001 0.000 0.255 10 E C 0.469 177.083 176.600 0.024 0.000 1.172 10 E CA -0.678 55.732 56.400 0.018 0.000 0.932 10 E CB 0.783 30.492 29.700 0.014 0.000 1.040 10 E HN 0.189 nan 8.360 nan 0.000 0.454 11 R N 1.233 121.746 120.500 0.022 0.000 2.404 11 R HA 0.144 4.484 4.340 -0.001 0.000 0.291 11 R C -0.710 175.635 176.300 0.075 0.000 1.025 11 R CA -0.469 55.662 56.100 0.051 0.000 0.991 11 R CB 0.452 30.776 30.300 0.041 0.000 1.053 11 R HN 0.403 nan 8.270 nan 0.000 0.479 12 F N 5.770 125.714 119.950 -0.011 0.000 2.578 12 F HA 0.162 4.689 4.527 -0.000 0.000 0.381 12 F C -1.658 174.141 175.800 -0.001 0.000 1.069 12 F CA -1.516 56.476 58.000 -0.013 0.000 1.231 12 F CB 0.433 39.453 39.000 0.034 0.000 1.086 12 F HN 0.419 nan 8.300 nan 0.000 0.564 13 P HA -0.090 nan 4.420 nan 0.000 0.261 13 P C -0.254 177.050 177.300 0.005 0.000 1.173 13 P CA 0.365 63.332 63.100 -0.222 0.000 0.760 13 P CB 0.421 31.910 31.700 -0.351 0.000 0.783 17 V N -0.691 119.211 119.914 -0.020 0.000 2.769 17 V HA 0.743 4.862 4.120 -0.001 0.000 0.312 17 V C -0.060 176.011 176.094 -0.038 0.000 1.061 17 V CA -0.564 61.724 62.300 -0.019 0.000 0.931 17 V CB 1.937 33.754 31.823 -0.010 0.000 1.010 17 V HN 0.552 nan 8.190 nan 0.000 0.433 18 T N 3.442 117.977 114.554 -0.033 0.000 2.799 18 T HA 0.689 5.038 4.350 -0.001 0.000 0.286 18 T C 0.241 174.918 174.700 -0.039 0.000 0.973 18 T CA 0.175 62.250 62.100 -0.043 0.000 1.035 18 T CB 1.136 69.975 68.868 -0.049 0.000 0.932 18 T HN 1.270 nan 8.240 nan 0.000 0.469 19 T N -0.488 114.042 114.554 -0.040 0.000 2.858 19 T HA 0.401 4.751 4.350 -0.001 0.000 0.285 19 T C 0.767 175.465 174.700 -0.004 0.000 1.052 19 T CA -0.737 61.351 62.100 -0.019 0.000 1.009 19 T CB 1.313 70.142 68.868 -0.065 0.000 1.241 19 T HN 0.294 nan 8.240 nan 0.000 0.542 20 D N -0.455 119.963 120.400 0.031 0.000 2.191 20 D HA -0.152 4.488 4.640 -0.001 0.000 0.195 20 D C 1.424 177.837 176.300 0.187 0.000 1.003 20 D CA 1.894 55.939 54.000 0.076 0.000 0.867 20 D CB -0.108 40.681 40.800 -0.018 0.000 0.926 20 D HN 0.732 nan 8.370 nan 0.000 0.450 21 H N -1.915 117.137 119.070 -0.029 0.000 2.586 21 H HA 0.429 4.985 4.556 -0.001 0.000 0.273 21 H C 0.946 176.242 175.328 -0.053 0.000 0.997 21 H CA -0.319 55.705 56.048 -0.040 0.000 1.177 21 H CB 1.010 30.747 29.762 -0.042 0.000 1.471 21 H HN 0.155 nan 8.280 nan 0.000 0.538 22 G N 0.501 109.333 108.800 0.054 0.000 2.331 22 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.402 22 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.402 22 G C -1.251 173.627 174.900 -0.037 0.000 1.275 22 G CA -0.742 44.356 45.100 -0.002 0.000 1.003 22 G HN 0.037 nan 8.290 nan 0.000 0.500 23 V N 0.657 120.543 119.914 -0.046 0.000 2.732 23 V HA 0.662 4.782 4.120 -0.001 0.000 0.297 23 V C 0.745 176.780 176.094 -0.099 0.000 1.060 23 V CA 0.014 62.278 62.300 -0.060 0.000 1.038 23 V CB 1.159 32.958 31.823 -0.041 0.000 1.003 23 V HN 0.639 nan 8.190 nan 0.000 0.481 24 I N 3.392 123.888 120.570 -0.123 0.000 2.722 24 I HA 0.436 4.605 4.170 -0.001 0.000 0.295 24 I C -0.429 175.610 176.117 -0.130 0.000 1.161 24 I CA -0.778 60.400 61.300 -0.202 0.000 1.032 24 I CB 2.388 40.186 38.000 -0.335 0.000 1.244 24 I HN 0.503 nan 8.210 nan 0.000 0.421 25 K N 6.267 126.605 120.400 -0.103 0.000 2.213 25 K HA 0.677 4.997 4.320 -0.001 0.000 0.270 25 K C -1.520 175.042 176.600 -0.063 0.000 1.002 25 K CA -0.491 55.767 56.287 -0.050 0.000 0.868 25 K CB 1.122 33.610 32.500 -0.019 0.000 1.093 25 K HN 0.499 nan 8.250 nan 0.000 0.454 26 L N 6.263 127.480 121.223 -0.010 0.000 2.346 26 L HA 0.444 4.784 4.340 -0.001 0.000 0.274 26 L C -1.628 175.340 176.870 0.162 0.000 1.007 26 L CA -1.908 52.929 54.840 -0.005 0.000 0.818 26 L CB 2.107 44.166 42.059 -0.001 0.000 1.284 26 L HN 0.601 nan 8.230 nan 0.000 0.424 27 P HA 0.045 nan 4.420 nan 0.000 0.255 27 P C 0.173 177.501 177.300 0.046 0.000 1.248 27 P CA 0.105 63.265 63.100 0.100 0.000 0.807 27 P CB 0.471 32.353 31.700 0.303 0.000 1.150 28 D N -0.043 120.370 120.400 0.023 0.000 2.192 28 D HA -0.267 4.372 4.640 -0.001 0.000 0.189 28 D C 1.943 178.180 176.300 -0.104 0.000 1.007 28 D CA 1.342 55.332 54.000 -0.018 0.000 0.859 28 D CB -1.410 39.381 40.800 -0.016 0.000 0.936 28 D HN 0.330 nan 8.370 nan 0.000 0.447 29 H N -0.990 117.903 119.070 -0.295 0.000 2.431 29 H HA -0.200 4.356 4.556 -0.001 0.000 0.297 29 H C 1.466 176.447 175.328 -0.578 0.000 1.115 29 H CA 1.627 57.372 56.048 -0.505 0.000 1.277 29 H CB -0.003 29.283 29.762 -0.792 0.000 1.372 29 H HN 0.329 nan 8.280 nan 0.000 0.516 30 Y N -1.216 119.000 120.300 -0.141 0.000 2.441 30 Y HA -0.011 4.539 4.550 -0.001 0.000 0.288 30 Y C 2.832 178.724 175.900 -0.013 0.000 1.118 30 Y CA 0.476 58.530 58.100 -0.076 0.000 1.215 30 Y CB -0.329 38.117 38.460 -0.023 0.000 1.118 30 Y HN -0.087 nan 8.280 nan 0.000 0.547 31 V N 0.350 120.342 119.914 0.130 0.000 2.282 31 V HA -0.332 3.788 4.120 -0.001 0.000 0.249 31 V C 2.383 178.493 176.094 0.026 0.000 1.057 31 V CA 2.401 64.750 62.300 0.082 0.000 1.032 31 V CB -1.256 30.604 31.823 0.061 0.000 0.645 31 V HN 0.580 nan 8.190 nan 0.000 0.447 32 S N -0.154 115.527 115.700 -0.031 0.000 2.465 32 S HA -0.261 4.208 4.470 -0.001 0.000 0.241 32 S C 1.639 176.206 174.600 -0.056 0.000 1.000 32 S CA 1.534 59.701 58.200 -0.056 0.000 0.964 32 S CB -0.426 62.711 63.200 -0.104 0.000 0.763 32 S HN 0.774 nan 8.310 nan 0.000 0.512 33 Q N 0.266 120.035 119.800 -0.052 0.000 2.282 33 Q HA 0.355 4.695 4.340 -0.001 0.000 0.206 33 Q C 1.079 177.110 176.000 0.052 0.000 0.878 33 Q CA 0.147 55.938 55.803 -0.020 0.000 0.944 33 Q CB 0.484 29.198 28.738 -0.041 0.000 1.100 33 Q HN 0.724 nan 8.270 nan 0.000 0.509 34 G N 1.954 110.799 108.800 0.075 0.000 2.160 34 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.251 34 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.251 34 G C -0.192 174.822 174.900 0.190 0.000 1.008 34 G CA 0.289 45.458 45.100 0.115 0.000 0.724 34 G HN 0.175 nan 8.290 nan 0.000 0.514 35 K N -1.009 119.526 120.400 0.226 0.000 2.207 35 K HA 0.531 4.850 4.320 -0.001 0.000 0.255 35 K C -0.166 176.679 176.600 0.408 0.000 0.941 35 K CA -0.968 55.510 56.287 0.318 0.000 0.825 35 K CB 1.155 33.835 32.500 0.300 0.000 1.119 35 K HN 0.112 nan 8.250 nan 0.000 0.430 36 W N 2.692 124.053 121.300 0.102 0.000 2.141 36 W HA 0.348 5.008 4.660 -0.000 0.000 0.354 36 W C 0.011 176.560 176.519 0.051 0.000 1.297 36 W CA -0.119 57.258 57.345 0.054 0.000 1.380 36 W CB 0.259 29.716 29.460 -0.004 0.000 1.168 36 W HN 0.427 nan 8.180 nan 0.000 0.639 37 F N -1.090 118.844 119.950 -0.027 0.000 2.619 37 F HA 0.724 5.250 4.527 -0.001 0.000 0.308 37 F C -1.665 174.006 175.800 -0.215 0.000 1.097 37 F CA -1.765 56.042 58.000 -0.322 0.000 0.953 37 F CB 0.540 38.991 39.000 -0.914 0.000 1.287 37 F HN -0.046 nan 8.300 nan 0.000 0.446 38 V N 4.113 123.940 119.914 -0.145 0.000 2.357 38 V HA 0.430 4.550 4.120 -0.001 0.000 0.284 38 V C -0.554 175.481 176.094 -0.099 0.000 1.018 38 V CA -0.612 61.591 62.300 -0.162 0.000 0.841 38 V CB 1.364 33.057 31.823 -0.217 0.000 0.991 38 V HN 0.881 nan 8.190 nan 0.000 0.437 39 L N 7.310 128.527 121.223 -0.009 0.000 2.282 39 L HA 0.774 5.114 4.340 -0.001 0.000 0.288 39 L C -1.013 175.909 176.870 0.087 0.000 1.033 39 L CA -0.343 54.495 54.840 -0.002 0.000 0.807 39 L CB 0.953 43.113 42.059 0.167 0.000 1.209 39 L HN 0.670 nan 8.230 nan 0.000 0.423 40 F N 2.058 121.957 119.950 -0.085 0.000 2.578 40 F HA 0.787 5.313 4.527 -0.001 0.000 0.311 40 F C -0.415 175.439 175.800 0.090 0.000 1.094 40 F CA -0.772 57.203 58.000 -0.043 0.000 0.923 40 F CB 1.236 40.115 39.000 -0.202 0.000 1.230 40 F HN 0.403 nan 8.300 nan 0.000 0.450 41 S N 0.705 116.585 115.700 0.299 0.000 2.681 41 S HA 0.863 5.333 4.470 -0.001 0.000 0.299 41 S C -1.278 173.565 174.600 0.405 0.000 1.113 41 S CA -0.653 57.705 58.200 0.264 0.000 1.013 41 S CB 1.416 64.732 63.200 0.193 0.000 1.076 41 S HN 1.098 nan 8.310 nan 0.000 0.534 42 H N -2.086 117.148 119.070 0.273 0.000 3.029 42 H HA 0.513 5.069 4.556 -0.001 0.000 0.358 42 H C -2.802 172.630 175.328 0.172 0.000 1.129 42 H CA -1.832 54.373 56.048 0.261 0.000 1.230 42 H CB 1.035 31.042 29.762 0.407 0.000 1.827 42 H HN 0.319 nan 8.280 nan 0.000 0.530 43 P HA -0.114 nan 4.420 nan 0.000 0.216 43 P C 0.058 177.348 177.300 -0.016 0.000 1.153 43 P CA 2.097 65.237 63.100 0.068 0.000 0.858 43 P CB 0.282 31.980 31.700 -0.004 0.000 0.789 44 A N -1.250 121.548 122.820 -0.037 0.000 2.594 44 A HA 0.429 4.749 4.320 -0.001 0.000 0.296 44 A C -1.327 176.063 177.584 -0.324 0.000 1.056 44 A CA -0.716 51.238 52.037 -0.138 0.000 0.693 44 A CB 0.488 19.292 19.000 -0.326 0.000 1.278 44 A HN -0.163 nan 8.150 nan 0.000 0.408 45 D N 0.039 120.127 120.400 -0.520 0.000 2.361 45 D HA 0.476 5.116 4.640 -0.001 0.000 0.239 45 D C 0.391 175.945 176.300 -1.244 0.000 1.200 45 D CA 0.567 53.686 54.000 -1.469 0.000 0.915 45 D CB -0.155 40.101 40.800 -0.907 0.000 1.170 45 D HN 0.572 nan 8.370 nan 0.000 0.444 46 F N -1.687 117.124 119.950 -1.899 0.000 3.091 46 F HA -0.252 4.274 4.527 -0.001 0.000 0.288 46 F C 0.479 175.949 175.800 -0.551 0.000 0.907 46 F CA 0.543 57.981 58.000 -0.937 0.000 1.028 46 F CB -2.026 36.608 39.000 -0.609 0.000 1.022 46 F HN 0.188 nan 8.300 nan 0.000 0.665 47 T N -3.235 111.093 114.554 -0.377 0.000 2.863 47 T HA 0.554 4.903 4.350 -0.001 0.000 0.285 47 T C -1.429 173.248 174.700 -0.038 0.000 1.009 47 T CA -1.975 60.026 62.100 -0.166 0.000 0.989 47 T CB 2.601 71.377 68.868 -0.152 0.000 1.004 47 T HN -0.263 nan 8.240 nan 0.000 0.455 48 P HA -0.111 nan 4.420 nan 0.000 0.211 48 P C 0.897 178.247 177.300 0.083 0.000 1.181 48 P CA 0.506 63.628 63.100 0.036 0.000 0.929 48 P CB -0.274 31.438 31.700 0.020 0.000 0.789 52 T N 1.319 115.976 114.554 0.171 0.000 2.821 52 T HA -0.012 4.338 4.350 -0.001 0.000 0.267 52 T C 1.556 176.319 174.700 0.107 0.000 1.046 52 T CA 1.745 63.920 62.100 0.125 0.000 1.139 52 T CB -0.282 68.639 68.868 0.089 0.000 0.871 52 T HN 0.446 nan 8.240 nan 0.000 0.454 53 E N 0.251 120.535 120.200 0.140 0.000 2.051 53 E HA -0.035 4.314 4.350 -0.001 0.000 0.192 53 E C 1.853 178.542 176.600 0.148 0.000 0.991 53 E CA 1.218 57.653 56.400 0.058 0.000 0.799 53 E CB -0.307 29.461 29.700 0.114 0.000 0.748 53 E HN 0.499 nan 8.360 nan 0.000 0.449 54 F N 0.483 120.508 119.950 0.125 0.000 2.095 54 F HA -0.220 4.306 4.527 -0.001 0.000 0.298 54 F C 2.368 178.265 175.800 0.160 0.000 1.104 54 F CA 0.851 58.971 58.000 0.201 0.000 1.232 54 F CB -0.809 38.123 39.000 -0.114 0.000 0.987 54 F HN -0.117 nan 8.300 nan 0.000 0.475 55 V N -1.091 118.954 119.914 0.219 0.000 2.332 55 V HA -0.325 3.794 4.120 -0.001 0.000 0.248 55 V C 2.555 178.717 176.094 0.113 0.000 1.055 55 V CA 2.097 64.478 62.300 0.135 0.000 1.038 55 V CB -0.979 30.906 31.823 0.104 0.000 0.651 55 V HN 0.428 nan 8.190 nan 0.000 0.450 56 S N -0.706 115.024 115.700 0.049 0.000 2.356 56 S HA -0.187 4.282 4.470 -0.001 0.000 0.223 56 S C 1.878 176.460 174.600 -0.031 0.000 1.032 56 S CA 1.703 59.873 58.200 -0.050 0.000 1.005 56 S CB -0.404 62.680 63.200 -0.192 0.000 0.867 56 S HN 0.476 nan 8.310 nan 0.000 0.449 57 F N 1.972 121.893 119.950 -0.048 0.000 2.126 57 F HA 0.017 4.543 4.527 -0.001 0.000 0.299 57 F C 2.618 178.523 175.800 0.175 0.000 1.096 57 F CA 0.936 58.893 58.000 -0.073 0.000 1.255 57 F CB -1.007 37.728 39.000 -0.441 0.000 0.997 57 F HN 0.297 nan 8.300 nan 0.000 0.479 58 A N -0.182 122.909 122.820 0.452 0.000 1.930 58 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 58 A C 2.347 180.100 177.584 0.281 0.000 1.175 58 A CA 1.174 53.441 52.037 0.384 0.000 0.627 58 A CB -0.399 18.728 19.000 0.212 0.000 0.815 58 A HN 0.126 nan 8.150 nan 0.000 0.443 59 R N -0.082 120.536 120.500 0.195 0.000 2.096 59 R HA -0.022 4.317 4.340 -0.001 0.000 0.235 59 R C 1.496 177.895 176.300 0.165 0.000 1.127 59 R CA 1.198 57.383 56.100 0.141 0.000 0.968 59 R CB -0.512 29.837 30.300 0.081 0.000 0.861 59 R HN 0.554 nan 8.270 nan 0.000 0.440 60 R N -0.393 120.228 120.500 0.201 0.000 2.356 60 R HA 0.062 4.402 4.340 -0.001 0.000 0.234 60 R C 1.332 177.833 176.300 0.335 0.000 0.929 60 R CA -0.154 56.054 56.100 0.180 0.000 1.084 60 R CB -0.130 30.236 30.300 0.110 0.000 1.105 60 R HN 0.254 nan 8.270 nan 0.000 0.515 61 Y N 2.095 122.553 120.300 0.263 0.000 2.128 61 Y HA -0.276 4.274 4.550 -0.001 0.000 0.284 61 Y C 2.095 178.131 175.900 0.226 0.000 1.154 61 Y CA 1.533 59.812 58.100 0.298 0.000 1.149 61 Y CB 0.352 38.963 38.460 0.253 0.000 0.976 61 Y HN 0.027 nan 8.280 nan 0.000 0.505 62 E N 0.221 120.503 120.200 0.137 0.000 2.085 62 E HA -0.235 4.115 4.350 -0.001 0.000 0.194 62 E C 1.767 178.339 176.600 -0.048 0.000 0.994 62 E CA 1.515 57.928 56.400 0.022 0.000 0.801 62 E CB -0.489 29.253 29.700 0.070 0.000 0.743 62 E HN 0.600 nan 8.360 nan 0.000 0.453 63 D N -0.129 120.235 120.400 -0.060 0.000 2.149 63 D HA -0.131 4.509 4.640 -0.001 0.000 0.198 63 D C 1.833 177.958 176.300 -0.292 0.000 0.990 63 D CA 0.771 54.673 54.000 -0.163 0.000 0.839 63 D CB -0.330 40.325 40.800 -0.243 0.000 0.948 63 D HN 0.156 nan 8.370 nan 0.000 0.460 64 F N 1.021 120.872 119.950 -0.165 0.000 2.206 64 F HA -0.061 4.466 4.527 -0.001 0.000 0.298 64 F C 2.525 178.190 175.800 -0.224 0.000 1.090 64 F CA 0.765 58.644 58.000 -0.203 0.000 1.323 64 F CB -0.382 38.495 39.000 -0.205 0.000 1.028 64 F HN 0.031 nan 8.300 nan 0.000 0.492 65 Q N -0.084 119.636 119.800 -0.134 0.000 2.378 65 Q HA -0.037 4.303 4.340 -0.001 0.000 0.205 65 Q C 1.907 177.865 176.000 -0.069 0.000 0.954 65 Q CA 0.631 56.353 55.803 -0.135 0.000 0.901 65 Q CB -0.391 28.206 28.738 -0.234 0.000 0.981 65 Q HN 0.342 nan 8.270 nan 0.000 0.483 66 R N 0.594 121.052 120.500 -0.071 0.000 2.115 66 R HA 0.056 4.396 4.340 -0.001 0.000 0.230 66 R C 1.738 178.005 176.300 -0.054 0.000 1.111 66 R CA 0.911 56.983 56.100 -0.047 0.000 0.976 66 R CB -0.027 30.250 30.300 -0.038 0.000 0.870 66 R HN 0.329 nan 8.270 nan 0.000 0.445 67 L N -0.269 120.904 121.223 -0.083 0.000 2.591 67 L HA 0.181 4.521 4.340 -0.001 0.000 0.228 67 L C 0.820 177.618 176.870 -0.120 0.000 1.133 67 L CA 0.188 54.954 54.840 -0.123 0.000 0.880 67 L CB 0.182 42.133 42.059 -0.180 0.000 1.033 67 L HN 0.356 nan 8.230 nan 0.000 0.450 68 G N 1.011 109.783 108.800 -0.047 0.000 2.246 68 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.273 68 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.273 68 G C -0.199 174.733 174.900 0.052 0.000 1.055 68 G CA 0.137 45.243 45.100 0.009 0.000 0.851 68 G HN 0.144 nan 8.290 nan 0.000 0.500 69 V N 0.052 119.995 119.914 0.049 0.000 2.604 69 V HA 0.620 4.740 4.120 -0.001 0.000 0.305 69 V C -0.187 175.943 176.094 0.060 0.000 1.043 69 V CA -1.066 61.301 62.300 0.113 0.000 0.888 69 V CB 2.043 33.967 31.823 0.168 0.000 0.995 69 V HN 0.302 nan 8.190 nan 0.000 0.429 70 D N 2.349 122.761 120.400 0.021 0.000 2.384 70 D HA 0.681 5.321 4.640 -0.001 0.000 0.250 70 D C -0.989 175.191 176.300 -0.201 0.000 1.029 70 D CA -0.295 53.681 54.000 -0.040 0.000 0.990 70 D CB 2.252 43.062 40.800 0.017 0.000 1.175 70 D HN 0.313 nan 8.370 nan 0.000 0.532 71 L N 1.781 122.898 121.223 -0.177 0.000 2.365 71 L HA 0.607 4.947 4.340 -0.001 0.000 0.273 71 L C -0.317 176.342 176.870 -0.352 0.000 1.000 71 L CA -0.770 53.815 54.840 -0.425 0.000 0.819 71 L CB 2.404 43.982 42.059 -0.800 0.000 1.284 71 L HN 0.227 nan 8.230 nan 0.000 0.418 72 I N 1.318 121.586 120.570 -0.504 0.000 2.571 72 I HA 0.603 4.773 4.170 -0.001 0.000 0.289 72 I C -0.036 175.581 176.117 -0.833 0.000 1.115 72 I CA -0.166 60.881 61.300 -0.421 0.000 1.045 72 I CB 1.829 39.687 38.000 -0.236 0.000 1.238 72 I HN 0.648 nan 8.210 nan 0.000 0.424 73 G N 6.527 114.898 108.800 -0.715 0.000 2.547 73 G HA2 0.655 4.615 3.960 -0.001 0.000 0.291 73 G HA3 0.655 4.615 3.960 -0.001 0.000 0.291 73 G C -1.536 173.226 174.900 -0.229 0.000 1.211 73 G CA -0.661 43.963 45.100 -0.793 0.000 0.950 73 G HN 0.676 nan 8.290 nan 0.000 0.504 74 L N -0.126 121.081 121.223 -0.027 0.000 2.588 74 L HA 0.640 4.980 4.340 -0.001 0.000 0.263 74 L C -0.692 176.106 176.870 -0.119 0.000 0.935 74 L CA -0.516 54.328 54.840 0.007 0.000 0.891 74 L CB 1.944 44.014 42.059 0.019 0.000 1.318 74 L HN 0.745 nan 8.230 nan 0.000 0.409 75 S N 2.268 117.899 115.700 -0.116 0.000 2.588 75 S HA 0.512 4.981 4.470 -0.001 0.000 0.275 75 S C 0.382 174.988 174.600 0.011 0.000 1.130 75 S CA -0.493 57.546 58.200 -0.268 0.000 0.855 75 S CB 2.051 65.069 63.200 -0.303 0.000 1.116 75 S HN 0.425 nan 8.310 nan 0.000 0.472 76 V N 2.133 122.054 119.914 0.013 0.000 3.380 76 V HA 0.083 4.203 4.120 -0.001 0.000 0.268 76 V C 0.764 176.873 176.094 0.025 0.000 1.168 76 V CA 0.861 63.177 62.300 0.027 0.000 1.156 76 V CB -0.834 31.001 31.823 0.020 0.000 0.785 76 V HN 0.695 nan 8.190 nan 0.000 0.487 77 D N 0.828 121.268 120.400 0.066 0.000 2.377 77 D HA 0.236 4.876 4.640 -0.001 0.000 0.245 77 D C 0.613 176.781 176.300 -0.221 0.000 1.196 77 D CA 0.306 54.306 54.000 0.000 0.000 0.962 77 D CB 1.327 42.178 40.800 0.086 0.000 1.127 77 D HN 0.387 nan 8.370 nan 0.000 0.471 78 S N -0.881 114.708 115.700 -0.185 0.000 2.593 78 S HA 0.063 4.532 4.470 -0.001 0.000 0.269 78 S C 1.561 175.839 174.600 -0.537 0.000 1.334 78 S CA -0.635 57.418 58.200 -0.246 0.000 1.015 78 S CB 1.165 64.388 63.200 0.038 0.000 0.912 78 S HN 0.339 nan 8.310 nan 0.000 0.541 79 V N -0.694 118.858 119.914 -0.603 0.000 2.594 79 V HA -0.093 4.027 4.120 -0.001 0.000 0.253 79 V C 1.825 177.674 176.094 -0.409 0.000 1.069 79 V CA 1.403 63.370 62.300 -0.555 0.000 1.082 79 V CB -1.681 29.827 31.823 -0.524 0.000 0.680 79 V HN 0.787 nan 8.190 nan 0.000 0.469 80 F N 1.734 121.669 119.950 -0.026 0.000 2.134 80 F HA -0.068 4.458 4.527 -0.001 0.000 0.299 80 F C 2.799 178.668 175.800 0.115 0.000 1.097 80 F CA 1.743 59.772 58.000 0.048 0.000 1.264 80 F CB -1.305 37.716 39.000 0.036 0.000 1.001 80 F HN 0.090 nan 8.300 nan 0.000 0.479 81 S N -1.006 114.827 115.700 0.221 0.000 2.356 81 S HA -0.200 4.270 4.470 -0.001 0.000 0.223 81 S C 1.821 176.612 174.600 0.319 0.000 1.032 81 S CA 1.352 59.730 58.200 0.297 0.000 1.005 81 S CB -0.524 62.813 63.200 0.228 0.000 0.867 81 S HN 0.356 nan 8.310 nan 0.000 0.449 82 H N 1.652 120.795 119.070 0.122 0.000 2.289 82 H HA -0.055 4.500 4.556 -0.001 0.000 0.294 82 H C 2.085 177.486 175.328 0.122 0.000 1.095 82 H CA 1.369 57.501 56.048 0.140 0.000 1.256 82 H CB -0.847 28.963 29.762 0.079 0.000 1.359 82 H HN 0.373 nan 8.280 nan 0.000 0.487 83 I N 0.268 120.984 120.570 0.243 0.000 2.226 83 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 83 I C 2.226 178.478 176.117 0.226 0.000 1.100 83 I CA 1.095 62.506 61.300 0.186 0.000 1.374 83 I CB -0.221 37.869 38.000 0.150 0.000 1.057 83 I HN 0.085 nan 8.210 nan 0.000 0.413 84 K N 0.026 120.613 120.400 0.311 0.000 2.147 84 K HA -0.215 4.104 4.320 -0.001 0.000 0.205 84 K C 1.752 178.648 176.600 0.493 0.000 1.049 84 K CA 1.215 57.754 56.287 0.419 0.000 0.936 84 K CB -0.582 32.229 32.500 0.519 0.000 0.722 84 K HN 0.440 nan 8.250 nan 0.000 0.446 85 W N 2.432 123.699 121.300 -0.054 0.000 2.409 85 W HA -0.065 4.595 4.660 -0.001 0.000 0.299 85 W C 1.686 178.109 176.519 -0.158 0.000 1.203 85 W CA 1.120 58.129 57.345 -0.560 0.000 1.298 85 W CB -0.133 28.705 29.460 -1.036 0.000 1.127 85 W HN -0.038 nan 8.180 nan 0.000 0.528 86 K N -0.003 120.361 120.400 -0.060 0.000 2.148 86 K HA -0.221 4.099 4.320 -0.001 0.000 0.204 86 K C 2.008 178.609 176.600 0.002 0.000 1.050 86 K CA 1.707 57.890 56.287 -0.173 0.000 0.942 86 K CB -0.356 32.069 32.500 -0.126 0.000 0.724 86 K HN 0.286 nan 8.250 nan 0.000 0.446 87 E N -0.021 120.258 120.200 0.132 0.000 2.106 87 E HA -0.215 4.134 4.350 -0.001 0.000 0.192 87 E C 1.806 178.568 176.600 0.270 0.000 0.984 87 E CA 0.920 57.422 56.400 0.170 0.000 0.806 87 E CB -0.130 29.691 29.700 0.202 0.000 0.750 87 E HN 0.423 nan 8.360 nan 0.000 0.458 88 W N 1.038 122.450 121.300 0.188 0.000 2.381 88 W HA -0.086 4.573 4.660 -0.001 0.000 0.301 88 W C 1.839 178.486 176.519 0.214 0.000 1.205 88 W CA 1.369 58.891 57.345 0.295 0.000 1.285 88 W CB -0.066 29.631 29.460 0.395 0.000 1.133 88 W HN 0.027 nan 8.180 nan 0.000 0.521 89 I N 0.536 121.399 120.570 0.489 0.000 2.179 89 I HA -0.322 3.847 4.170 -0.001 0.000 0.242 89 I C 2.459 178.597 176.117 0.036 0.000 1.088 89 I CA 2.071 63.523 61.300 0.253 0.000 1.357 89 I CB -0.722 37.255 38.000 -0.038 0.000 1.051 89 I HN 0.092 nan 8.210 nan 0.000 0.409 90 E N 1.044 121.248 120.200 0.008 0.000 2.077 90 E HA -0.272 4.078 4.350 -0.001 0.000 0.193 90 E C 2.416 178.973 176.600 -0.071 0.000 0.989 90 E CA 1.260 57.641 56.400 -0.033 0.000 0.800 90 E CB 0.004 29.689 29.700 -0.025 0.000 0.746 90 E HN 0.271 nan 8.360 nan 0.000 0.452 91 R N -1.232 119.217 120.500 -0.085 0.000 2.090 91 R HA -0.086 4.254 4.340 -0.001 0.000 0.228 91 R C 1.528 177.578 176.300 -0.417 0.000 1.110 91 R CA 1.572 57.541 56.100 -0.218 0.000 0.973 91 R CB 0.009 30.182 30.300 -0.211 0.000 0.869 91 R HN 0.317 nan 8.270 nan 0.000 0.440 92 H N -1.605 117.152 119.070 -0.521 0.000 2.592 92 H HA 0.212 4.768 4.556 -0.001 0.000 0.265 92 H C 1.104 176.221 175.328 -0.353 0.000 0.955 92 H CA 0.594 56.282 56.048 -0.600 0.000 1.175 92 H CB 0.710 29.711 29.762 -1.268 0.000 1.433 92 H HN 0.136 nan 8.280 nan 0.000 0.537 93 I N -1.562 118.932 120.570 -0.127 0.000 4.288 93 I HA 0.213 4.382 4.170 -0.001 0.000 0.331 93 I C 1.093 177.196 176.117 -0.023 0.000 1.322 93 I CA 0.439 61.726 61.300 -0.021 0.000 1.149 93 I CB 1.046 39.085 38.000 0.066 0.000 1.112 93 I HN 0.352 nan 8.210 nan 0.000 0.403 94 G N 2.448 111.217 108.800 -0.053 0.000 2.143 94 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.248 94 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.248 94 G C 0.028 174.914 174.900 -0.023 0.000 0.991 94 G CA 0.391 45.466 45.100 -0.043 0.000 0.689 94 G HN 0.318 nan 8.290 nan 0.000 0.522 95 V N -0.333 119.570 119.914 -0.018 0.000 2.588 95 V HA 0.839 4.958 4.120 -0.001 0.000 0.304 95 V C 0.169 176.239 176.094 -0.040 0.000 1.042 95 V CA -0.834 61.458 62.300 -0.012 0.000 0.877 95 V CB 1.574 33.405 31.823 0.013 0.000 0.996 95 V HN 0.615 nan 8.190 nan 0.000 0.425 96 R N 6.499 126.969 120.500 -0.050 0.000 2.221 96 R HA 0.491 4.831 4.340 -0.001 0.000 0.327 96 R C -0.690 175.524 176.300 -0.144 0.000 1.033 96 R CA -0.741 55.308 56.100 -0.085 0.000 0.887 96 R CB 0.867 31.127 30.300 -0.067 0.000 1.057 96 R HN 0.695 nan 8.270 nan 0.000 0.455 97 I N 8.561 128.996 120.570 -0.224 0.000 2.578 97 I HA 0.077 4.247 4.170 -0.001 0.000 0.286 97 I C -1.315 174.528 176.117 -0.456 0.000 1.126 97 I CA -2.595 58.446 61.300 -0.431 0.000 1.380 97 I CB 0.781 38.448 38.000 -0.556 0.000 1.408 97 I HN 0.679 nan 8.210 nan 0.000 0.532 98 P HA -0.010 nan 4.420 nan 0.000 0.240 98 P C 0.022 177.189 177.300 -0.222 0.000 1.190 98 P CA 0.469 63.360 63.100 -0.348 0.000 0.781 98 P CB 0.136 31.521 31.700 -0.525 0.000 0.931 99 F N 0.568 120.392 119.950 -0.211 0.000 2.440 99 F HA 0.769 5.295 4.527 -0.001 0.000 0.328 99 F C -2.555 173.048 175.800 -0.329 0.000 1.070 99 F CA -3.904 53.995 58.000 -0.167 0.000 1.011 99 F CB -0.607 38.312 39.000 -0.136 0.000 1.226 99 F HN -0.313 nan 8.300 nan 0.000 0.491 100 P HA 0.316 nan 4.420 nan 0.000 0.274 100 P C -0.816 176.366 177.300 -0.196 0.000 1.237 100 P CA -0.013 62.728 63.100 -0.597 0.000 0.793 100 P CB 1.663 33.067 31.700 -0.493 0.000 0.977 101 I N 2.072 122.548 120.570 -0.156 0.000 2.466 101 I HA 0.341 4.511 4.170 -0.001 0.000 0.289 101 I C 0.552 176.708 176.117 0.065 0.000 1.026 101 I CA -1.113 60.161 61.300 -0.042 0.000 1.078 101 I CB 1.755 39.672 38.000 -0.139 0.000 1.249 101 I HN 0.163 nan 8.210 nan 0.000 0.429 102 I N 5.140 125.739 120.570 0.049 0.000 2.556 102 I HA 0.197 4.366 4.170 -0.001 0.000 0.284 102 I C 0.758 177.016 176.117 0.235 0.000 1.114 102 I CA 0.188 61.538 61.300 0.083 0.000 1.418 102 I CB 0.898 38.916 38.000 0.030 0.000 1.394 102 I HN 0.641 nan 8.210 nan 0.000 0.552 103 A N 4.827 127.721 122.820 0.123 0.000 2.260 103 A HA 0.346 4.666 4.320 -0.001 0.000 0.308 103 A C -0.280 177.298 177.584 -0.009 0.000 1.254 103 A CA -0.333 51.700 52.037 -0.006 0.000 0.874 103 A CB 0.344 19.180 19.000 -0.273 0.000 1.153 103 A HN 0.711 nan 8.150 nan 0.000 0.527 104 D N 3.352 123.759 120.400 0.012 0.000 2.795 104 D HA 0.358 4.997 4.640 -0.001 0.000 0.335 104 D C -1.885 174.408 176.300 -0.010 0.000 1.262 104 D CA -1.690 52.312 54.000 0.004 0.000 0.885 104 D CB 0.705 41.519 40.800 0.024 0.000 1.047 104 D HN 0.192 nan 8.370 nan 0.000 0.500 105 P HA -0.211 nan 4.420 nan 0.000 0.217 105 P C 1.276 178.564 177.300 -0.020 0.000 1.148 105 P CA 1.194 64.280 63.100 -0.024 0.000 0.834 105 P CB 0.409 32.096 31.700 -0.020 0.000 0.783 106 Q N -2.267 117.523 119.800 -0.016 0.000 2.019 106 Q HA 0.211 4.551 4.340 -0.001 0.000 0.195 106 Q C 1.727 177.717 176.000 -0.018 0.000 0.981 106 Q CA 1.909 57.702 55.803 -0.016 0.000 0.832 106 Q CB -0.565 28.167 28.738 -0.010 0.000 0.902 106 Q HN 0.304 nan 8.270 nan 0.000 0.461 107 G N -0.902 107.894 108.800 -0.007 0.000 4.251 107 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.221 107 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.221 107 G C 0.723 175.629 174.900 0.009 0.000 0.836 107 G CA 0.443 45.544 45.100 0.002 0.000 1.033 107 G HN 0.229 nan 8.290 nan 0.000 0.759 108 T N 1.148 115.704 114.554 0.003 0.000 2.607 108 T HA -0.172 4.178 4.350 -0.001 0.000 0.267 108 T C 2.547 177.250 174.700 0.005 0.000 1.049 108 T CA 2.129 64.230 62.100 0.002 0.000 1.162 108 T CB -0.242 68.625 68.868 -0.002 0.000 0.863 108 T HN 0.199 nan 8.240 nan 0.000 0.424 109 V N 1.723 121.643 119.914 0.011 0.000 2.307 109 V HA -0.112 4.007 4.120 -0.001 0.000 0.245 109 V C 2.925 179.035 176.094 0.027 0.000 1.045 109 V CA 1.558 63.868 62.300 0.016 0.000 1.024 109 V CB -1.382 30.458 31.823 0.028 0.000 0.651 109 V HN 0.544 nan 8.190 nan 0.000 0.449 110 A N 0.054 122.900 122.820 0.044 0.000 1.865 110 A HA -0.275 4.044 4.320 -0.001 0.000 0.217 110 A C 2.394 180.023 177.584 0.076 0.000 1.191 110 A CA 2.229 54.312 52.037 0.076 0.000 0.623 110 A CB -0.595 18.450 19.000 0.074 0.000 0.826 110 A HN 0.465 nan 8.150 nan 0.000 0.444 111 R N -1.308 119.221 120.500 0.048 0.000 2.091 111 R HA -0.161 4.179 4.340 -0.001 0.000 0.238 111 R C 2.438 178.754 176.300 0.025 0.000 1.136 111 R CA 1.758 57.882 56.100 0.040 0.000 0.959 111 R CB -0.224 30.088 30.300 0.020 0.000 0.856 111 R HN 0.439 nan 8.270 nan 0.000 0.437 112 R N 0.714 121.215 120.500 0.002 0.000 2.152 112 R HA -0.040 4.300 4.340 -0.001 0.000 0.232 112 R C 1.363 177.627 176.300 -0.060 0.000 1.117 112 R CA 1.363 57.443 56.100 -0.033 0.000 0.981 112 R CB -0.191 30.080 30.300 -0.050 0.000 0.870 112 R HN 0.251 nan 8.270 nan 0.000 0.451 113 L N -0.941 120.265 121.223 -0.029 0.000 2.607 113 L HA 0.306 4.646 4.340 -0.001 0.000 0.228 113 L C 0.867 177.841 176.870 0.172 0.000 1.123 113 L CA 0.312 55.133 54.840 -0.032 0.000 0.890 113 L CB 0.174 42.180 42.059 -0.087 0.000 1.103 113 L HN 0.499 nan 8.230 nan 0.000 0.468 114 G N 0.825 109.709 108.800 0.140 0.000 2.225 114 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.267 114 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.267 114 G C 0.641 175.724 174.900 0.306 0.000 1.024 114 G CA 0.236 45.443 45.100 0.177 0.000 0.784 114 G HN 0.376 nan 8.290 nan 0.000 0.507 115 L N -1.041 120.365 121.223 0.304 0.000 2.627 115 L HA 0.330 4.669 4.340 -0.001 0.000 0.232 115 L C 0.927 177.950 176.870 0.255 0.000 1.150 115 L CA -0.135 54.903 54.840 0.329 0.000 0.917 115 L CB 0.229 42.465 42.059 0.296 0.000 1.104 115 L HN 0.205 nan 8.230 nan 0.000 0.445 116 L N 0.089 121.467 121.223 0.259 0.000 2.321 116 L HA 0.290 4.630 4.340 -0.001 0.000 0.272 116 L C 0.343 177.374 176.870 0.268 0.000 1.050 116 L CA 0.007 54.966 54.840 0.199 0.000 0.893 116 L CB -0.004 42.122 42.059 0.112 0.000 1.272 116 L HN 0.097 nan 8.230 nan 0.000 0.435 117 H N 1.368 120.471 119.070 0.055 0.000 2.437 117 H HA 0.404 4.960 4.556 -0.001 0.000 0.338 117 H C 0.438 175.781 175.328 0.025 0.000 1.495 117 H CA -0.366 55.696 56.048 0.024 0.000 1.453 117 H CB 1.140 30.913 29.762 0.019 0.000 1.707 117 H HN 0.524 nan 8.280 nan 0.000 0.655 118 A N 0.254 123.161 122.820 0.145 0.000 2.337 118 A HA -0.009 4.311 4.320 -0.001 0.000 0.227 118 A C 1.573 179.206 177.584 0.082 0.000 1.259 118 A CA 0.100 52.183 52.037 0.077 0.000 0.870 118 A CB -0.300 18.716 19.000 0.028 0.000 0.927 118 A HN 0.758 nan 8.150 nan 0.000 0.497 119 E N -0.144 120.124 120.200 0.114 0.000 2.427 119 E HA 0.075 4.425 4.350 -0.001 0.000 0.196 119 E C -0.778 175.873 176.600 0.084 0.000 1.028 119 E CA 0.402 56.857 56.400 0.092 0.000 0.864 119 E CB 0.108 29.868 29.700 0.101 0.000 0.813 119 E HN 0.362 nan 8.360 nan 0.000 0.514 120 S N -1.064 114.691 115.700 0.091 0.000 2.635 120 S HA 0.308 4.777 4.470 -0.001 0.000 0.327 120 S C -1.001 173.644 174.600 0.076 0.000 0.917 120 S CA -0.449 57.803 58.200 0.087 0.000 0.827 120 S CB 1.150 64.421 63.200 0.118 0.000 1.065 120 S HN 0.320 nan 8.310 nan 0.000 0.474 121 A N 2.651 125.500 122.820 0.047 0.000 2.386 121 A HA 0.797 5.117 4.320 -0.001 0.000 0.246 121 A C 0.823 178.405 177.584 -0.002 0.000 1.089 121 A CA 0.827 52.877 52.037 0.021 0.000 0.790 121 A CB -0.377 18.628 19.000 0.008 0.000 1.042 121 A HN 2.352 nan 8.150 nan 0.000 0.497 122 T N -0.368 114.150 114.554 -0.059 0.000 0.541 122 T HA -0.077 4.273 4.350 -0.001 0.000 0.774 122 T C -0.288 174.314 174.700 -0.163 0.000 0.992 122 T CA 0.690 62.663 62.100 -0.212 0.000 4.077 122 T CB -1.836 66.853 68.868 -0.299 0.000 2.303 122 T HN 2.670 nan 8.240 nan 0.000 0.398 123 H N -0.164 118.918 119.070 0.020 0.000 3.851 123 H HA -0.111 4.445 4.556 -0.001 0.000 0.284 123 H C 0.774 176.125 175.328 0.038 0.000 0.720 123 H CA 0.862 56.922 56.048 0.021 0.000 0.826 123 H CB -1.582 28.192 29.762 0.020 0.000 1.345 123 H HN 1.157 nan 8.280 nan 0.000 0.314 124 T N 2.732 117.382 114.554 0.159 0.000 2.937 124 T HA 0.300 4.649 4.350 -0.001 0.000 0.316 124 T C 1.646 176.417 174.700 0.119 0.000 1.079 124 T CA 0.030 62.204 62.100 0.124 0.000 1.131 124 T CB 0.785 69.716 68.868 0.104 0.000 1.000 124 T HN 0.521 nan 8.240 nan 0.000 0.549 125 V N 1.706 121.662 119.914 0.070 0.000 3.697 125 V HA 0.375 4.495 4.120 -0.001 0.000 0.285 125 V C 0.754 176.908 176.094 0.100 0.000 1.041 125 V CA -0.747 61.567 62.300 0.023 0.000 1.045 125 V CB 0.250 31.942 31.823 -0.218 0.000 1.227 125 V HN 0.751 nan 8.190 nan 0.000 0.448 126 R N 1.207 121.777 120.500 0.117 0.000 4.390 126 R HA 0.342 4.682 4.340 -0.001 0.000 0.229 126 R C 0.498 176.851 176.300 0.088 0.000 1.674 126 R CA 0.290 56.483 56.100 0.155 0.000 1.526 126 R CB -0.009 30.397 30.300 0.177 0.000 1.418 126 R HN 0.990 nan 8.270 nan 0.000 0.790 127 G N 0.322 109.152 108.800 0.050 0.000 2.467 127 G HA2 0.333 4.293 3.960 -0.001 0.000 0.257 127 G HA3 0.333 4.293 3.960 -0.001 0.000 0.257 127 G C -0.448 174.334 174.900 -0.197 0.000 1.227 127 G CA -0.209 44.759 45.100 -0.219 0.000 0.835 127 G HN 0.146 nan 8.290 nan 0.000 0.556 128 V N 1.887 121.515 119.914 -0.478 0.000 2.525 128 V HA 0.446 4.565 4.120 -0.001 0.000 0.299 128 V C -1.126 174.688 176.094 -0.466 0.000 1.034 128 V CA -0.603 61.550 62.300 -0.244 0.000 0.863 128 V CB 1.447 33.185 31.823 -0.141 0.000 0.999 128 V HN 0.604 nan 8.190 nan 0.000 0.423 129 F N 4.924 124.845 119.950 -0.048 0.000 2.449 129 F HA 0.622 5.149 4.527 -0.001 0.000 0.342 129 F C 0.105 175.825 175.800 -0.135 0.000 1.127 129 F CA -0.512 57.458 58.000 -0.049 0.000 0.975 129 F CB 1.562 40.600 39.000 0.063 0.000 1.146 129 F HN 0.245 nan 8.300 nan 0.000 0.444 130 I N 4.381 124.966 120.570 0.025 0.000 2.321 130 I HA 0.441 4.611 4.170 -0.001 0.000 0.291 130 I C -0.830 175.197 176.117 -0.150 0.000 0.998 130 I CA -0.695 60.584 61.300 -0.035 0.000 1.227 130 I CB 1.282 39.330 38.000 0.080 0.000 1.368 130 I HN 0.217 nan 8.210 nan 0.000 0.466 131 V N 5.412 125.067 119.914 -0.432 0.000 2.540 131 V HA 0.268 4.388 4.120 -0.001 0.000 0.302 131 V C -0.383 175.326 176.094 -0.643 0.000 1.035 131 V CA -0.847 61.092 62.300 -0.602 0.000 0.873 131 V CB 1.858 32.990 31.823 -1.152 0.000 0.992 131 V HN 0.789 nan 8.190 nan 0.000 0.428 132 D N 4.158 124.028 120.400 -0.883 0.000 2.433 132 D HA 0.342 4.982 4.640 -0.001 0.000 0.255 132 D C 1.180 176.980 176.300 -0.833 0.000 1.226 132 D CA -0.017 52.985 54.000 -1.662 0.000 1.015 132 D CB 1.225 40.891 40.800 -1.890 0.000 1.091 132 D HN 0.518 nan 8.370 nan 0.000 0.527 133 A N -0.349 122.013 122.820 -0.764 0.000 2.216 133 A HA -0.116 4.204 4.320 -0.001 0.000 0.214 133 A C 1.620 179.149 177.584 -0.091 0.000 1.160 133 A CA 0.760 52.703 52.037 -0.157 0.000 0.725 133 A CB -0.627 18.418 19.000 0.075 0.000 0.784 133 A HN 0.576 nan 8.150 nan 0.000 0.472 134 R N -1.371 119.032 120.500 -0.161 0.000 2.393 134 R HA 0.376 4.716 4.340 -0.001 0.000 0.244 134 R C 1.076 177.348 176.300 -0.046 0.000 0.920 134 R CA 0.431 56.489 56.100 -0.070 0.000 1.076 134 R CB -0.065 30.194 30.300 -0.067 0.000 1.119 134 R HN 0.501 nan 8.270 nan 0.000 0.524 135 G N 0.748 109.513 108.800 -0.058 0.000 2.136 135 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.242 135 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.242 135 G C 0.023 174.925 174.900 0.004 0.000 0.989 135 G CA 0.027 45.143 45.100 0.027 0.000 0.682 135 G HN 0.160 nan 8.290 nan 0.000 0.522 136 V N 1.655 121.506 119.914 -0.106 0.000 2.439 136 V HA 0.463 4.583 4.120 -0.001 0.000 0.282 136 V C 1.153 177.177 176.094 -0.115 0.000 1.039 136 V CA -0.780 61.470 62.300 -0.082 0.000 0.913 136 V CB 1.643 33.406 31.823 -0.100 0.000 0.983 136 V HN 0.308 nan 8.190 nan 0.000 0.460 137 I N 6.249 126.813 120.570 -0.010 0.000 2.517 137 I HA 0.176 4.346 4.170 -0.001 0.000 0.285 137 I C 1.253 177.368 176.117 -0.005 0.000 1.106 137 I CA -0.036 61.284 61.300 0.034 0.000 1.402 137 I CB 0.496 38.593 38.000 0.163 0.000 1.399 137 I HN 0.633 nan 8.210 nan 0.000 0.535 138 R N 3.620 124.101 120.500 -0.031 0.000 2.254 138 R HA 0.298 4.638 4.340 -0.001 0.000 0.193 138 R C 0.117 176.441 176.300 0.040 0.000 0.929 138 R CA 0.378 56.476 56.100 -0.003 0.000 1.038 138 R CB 0.444 30.740 30.300 -0.007 0.000 1.009 138 R HN 0.600 nan 8.270 nan 0.000 0.512 142 Y N 1.959 122.325 120.300 0.109 0.000 2.555 142 Y HA 0.496 5.046 4.550 -0.001 0.000 0.326 142 Y C -0.421 175.574 175.900 0.157 0.000 0.984 142 Y CA -0.435 57.719 58.100 0.090 0.000 1.298 142 Y CB 0.902 39.385 38.460 0.040 0.000 1.094 142 Y HN 0.311 nan 8.280 nan 0.000 0.500 143 Y N 4.539 124.875 120.300 0.060 0.000 2.354 143 Y HA 0.375 4.924 4.550 -0.001 0.000 0.322 143 Y C -1.654 174.286 175.900 0.067 0.000 1.253 143 Y CA -2.243 55.891 58.100 0.056 0.000 1.272 143 Y CB 1.020 39.498 38.460 0.031 0.000 1.255 143 Y HN 0.352 nan 8.280 nan 0.000 0.500 147 L N 2.216 123.504 121.223 0.109 0.000 2.377 147 L HA 0.695 5.034 4.340 -0.001 0.000 0.270 147 L C 0.176 177.150 176.870 0.172 0.000 0.991 147 L CA 0.221 55.141 54.840 0.133 0.000 0.851 147 L CB 1.049 43.192 42.059 0.140 0.000 1.218 147 L HN 0.215 nan 8.230 nan 0.000 0.420 148 G N 4.727 113.592 108.800 0.108 0.000 2.484 148 G HA2 0.162 4.122 3.960 -0.001 0.000 0.235 148 G HA3 0.162 4.122 3.960 -0.001 0.000 0.235 148 G C 0.185 175.089 174.900 0.006 0.000 1.282 148 G CA -0.373 44.758 45.100 0.051 0.000 0.857 148 G HN 0.725 nan 8.290 nan 0.000 0.571 149 R N -0.136 120.235 120.500 -0.214 0.000 2.637 149 R HA 0.275 4.614 4.340 -0.001 0.000 0.269 149 R C 0.034 176.149 176.300 -0.308 0.000 1.089 149 R CA -0.594 55.191 56.100 -0.526 0.000 1.177 149 R CB 0.807 30.666 30.300 -0.734 0.000 1.091 149 R HN 0.356 nan 8.270 nan 0.000 0.540 150 L N 3.041 124.110 121.223 -0.258 0.000 2.287 150 L HA 0.128 4.467 4.340 -0.001 0.000 0.280 150 L C 0.806 177.526 176.870 -0.250 0.000 1.055 150 L CA -0.319 54.426 54.840 -0.158 0.000 0.863 150 L CB 1.316 43.358 42.059 -0.027 0.000 1.245 150 L HN 0.587 nan 8.230 nan 0.000 0.432 151 V N 3.268 122.969 119.914 -0.355 0.000 2.490 151 V HA -0.225 3.895 4.120 -0.001 0.000 0.250 151 V C 1.805 177.748 176.094 -0.252 0.000 1.061 151 V CA 1.598 63.635 62.300 -0.438 0.000 1.064 151 V CB -0.439 31.006 31.823 -0.630 0.000 0.670 151 V HN 0.742 nan 8.190 nan 0.000 0.461 152 D N -0.035 120.245 120.400 -0.201 0.000 2.178 152 D HA -0.189 4.451 4.640 -0.001 0.000 0.201 152 D C 2.194 178.405 176.300 -0.147 0.000 0.980 152 D CA 1.491 55.384 54.000 -0.178 0.000 0.842 152 D CB -0.020 40.739 40.800 -0.068 0.000 0.948 152 D HN 0.554 nan 8.370 nan 0.000 0.472 153 E N 0.945 121.093 120.200 -0.087 0.000 2.150 153 E HA -0.098 4.252 4.350 -0.001 0.000 0.193 153 E C 2.086 178.659 176.600 -0.045 0.000 0.985 153 E CA 0.599 56.980 56.400 -0.032 0.000 0.814 153 E CB -0.321 29.385 29.700 0.009 0.000 0.752 153 E HN 0.302 nan 8.360 nan 0.000 0.466 154 I N 0.059 120.590 120.570 -0.065 0.000 2.252 154 I HA -0.240 3.930 4.170 -0.001 0.000 0.245 154 I C 2.278 178.372 176.117 -0.038 0.000 1.102 154 I CA 0.764 62.070 61.300 0.010 0.000 1.385 154 I CB -0.254 37.805 38.000 0.098 0.000 1.064 154 I HN 0.153 nan 8.210 nan 0.000 0.414 155 L N 0.326 121.384 121.223 -0.274 0.000 2.012 155 L HA -0.243 4.097 4.340 -0.001 0.000 0.210 155 L C 2.824 179.411 176.870 -0.471 0.000 1.073 155 L CA 1.452 55.874 54.840 -0.696 0.000 0.748 155 L CB -0.581 40.633 42.059 -1.408 0.000 0.891 155 L HN 0.218 nan 8.230 nan 0.000 0.431 156 R N 0.504 120.869 120.500 -0.226 0.000 2.091 156 R HA -0.195 4.144 4.340 -0.001 0.000 0.238 156 R C 2.284 178.636 176.300 0.087 0.000 1.136 156 R CA 1.611 57.783 56.100 0.121 0.000 0.959 156 R CB -0.285 30.123 30.300 0.180 0.000 0.856 156 R HN 0.317 nan 8.270 nan 0.000 0.437 157 I N 0.049 120.635 120.570 0.027 0.000 2.179 157 I HA -0.277 3.893 4.170 -0.001 0.000 0.242 157 I C 2.268 178.389 176.117 0.007 0.000 1.088 157 I CA 1.127 62.449 61.300 0.037 0.000 1.357 157 I CB -0.179 37.850 38.000 0.048 0.000 1.051 157 I HN 0.029 nan 8.210 nan 0.000 0.409 158 V N 0.934 120.825 119.914 -0.039 0.000 2.343 158 V HA -0.291 3.828 4.120 -0.001 0.000 0.247 158 V C 2.496 178.433 176.094 -0.261 0.000 1.051 158 V CA 2.031 64.228 62.300 -0.172 0.000 1.036 158 V CB -0.697 31.016 31.823 -0.182 0.000 0.654 158 V HN 0.377 nan 8.190 nan 0.000 0.451 159 K N 1.384 121.708 120.400 -0.126 0.000 2.026 159 K HA -0.117 4.203 4.320 -0.001 0.000 0.208 159 K C 2.037 178.612 176.600 -0.042 0.000 1.048 159 K CA 1.968 58.236 56.287 -0.032 0.000 0.929 159 K CB -0.740 31.893 32.500 0.222 0.000 0.713 159 K HN 0.365 nan 8.250 nan 0.000 0.439 160 A N 0.193 123.003 122.820 -0.016 0.000 1.930 160 A HA -0.044 4.276 4.320 -0.001 0.000 0.217 160 A C 2.039 179.523 177.584 -0.166 0.000 1.175 160 A CA 1.211 53.147 52.037 -0.168 0.000 0.627 160 A CB -0.549 18.378 19.000 -0.123 0.000 0.815 160 A HN 0.308 nan 8.150 nan 0.000 0.443 161 L N -0.113 121.064 121.223 -0.077 0.000 2.056 161 L HA -0.088 4.251 4.340 -0.001 0.000 0.207 161 L C 2.278 179.160 176.870 0.020 0.000 1.078 161 L CA 1.935 56.788 54.840 0.023 0.000 0.749 161 L CB -0.713 41.456 42.059 0.184 0.000 0.901 161 L HN 0.345 nan 8.230 nan 0.000 0.433 162 K N -1.006 119.312 120.400 -0.138 0.000 2.057 162 K HA -0.160 4.159 4.320 -0.001 0.000 0.207 162 K C 2.104 178.672 176.600 -0.053 0.000 1.049 162 K CA 1.171 57.385 56.287 -0.122 0.000 0.931 162 K CB -0.252 32.055 32.500 -0.322 0.000 0.714 162 K HN 0.238 nan 8.250 nan 0.000 0.440 163 L N 0.048 121.214 121.223 -0.095 0.000 2.017 163 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 163 L C 2.543 179.356 176.870 -0.095 0.000 1.073 163 L CA 1.561 56.343 54.840 -0.097 0.000 0.745 163 L CB -0.899 41.049 42.059 -0.184 0.000 0.894 163 L HN 0.404 nan 8.230 nan 0.000 0.432 164 G N -0.582 108.139 108.800 -0.131 0.000 2.442 164 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.219 164 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.219 164 G C 1.098 175.986 174.900 -0.021 0.000 1.141 164 G CA 1.016 46.058 45.100 -0.097 0.000 0.763 164 G HN 0.314 nan 8.290 nan 0.000 0.554 165 D N 0.598 121.012 120.400 0.023 0.000 2.084 165 D HA -0.102 4.538 4.640 -0.001 0.000 0.196 165 D C 3.041 179.371 176.300 0.050 0.000 0.985 165 D CA 1.706 55.745 54.000 0.064 0.000 0.826 165 D CB -0.425 40.460 40.800 0.142 0.000 0.978 165 D HN 0.442 nan 8.370 nan 0.000 0.456 166 S N -0.248 115.476 115.700 0.041 0.000 2.406 166 S HA -0.027 4.442 4.470 -0.001 0.000 0.228 166 S C 1.896 176.514 174.600 0.030 0.000 1.020 166 S CA 0.506 58.729 58.200 0.038 0.000 0.965 166 S CB -0.344 62.876 63.200 0.033 0.000 0.798 166 S HN 0.214 nan 8.310 nan 0.000 0.488 167 L N 0.496 121.730 121.223 0.018 0.000 2.607 167 L HA 0.332 4.672 4.340 -0.001 0.000 0.228 167 L C 0.020 176.905 176.870 0.026 0.000 1.123 167 L CA -0.227 54.627 54.840 0.024 0.000 0.890 167 L CB -0.334 41.735 42.059 0.017 0.000 1.103 167 L HN 0.172 nan 8.230 nan 0.000 0.468 168 K N 1.766 122.178 120.400 0.021 0.000 3.419 168 K HA -0.160 4.159 4.320 -0.001 0.000 0.272 168 K C -0.475 176.132 176.600 0.010 0.000 0.973 168 K CA 0.497 56.798 56.287 0.022 0.000 0.749 168 K CB -1.026 31.496 32.500 0.037 0.000 1.403 168 K HN 0.259 nan 8.250 nan 0.000 0.456 169 R N -0.578 119.912 120.500 -0.017 0.000 2.808 169 R HA 0.646 4.986 4.340 -0.001 0.000 0.272 169 R C -0.515 175.745 176.300 -0.067 0.000 0.995 169 R CA -0.530 55.549 56.100 -0.035 0.000 0.917 169 R CB 1.957 32.230 30.300 -0.044 0.000 1.217 169 R HN 0.277 nan 8.270 nan 0.000 0.471 170 A N 1.166 123.944 122.820 -0.070 0.000 2.295 170 A HA 0.621 4.941 4.320 -0.001 0.000 0.318 170 A C -0.438 177.058 177.584 -0.147 0.000 1.134 170 A CA -0.554 51.428 52.037 -0.091 0.000 0.827 170 A CB 1.046 20.004 19.000 -0.070 0.000 1.136 170 A HN 0.310 nan 8.150 nan 0.000 0.493 171 V N 3.852 123.657 119.914 -0.181 0.000 2.370 171 V HA 0.371 4.490 4.120 -0.001 0.000 0.283 171 V C -1.819 174.197 176.094 -0.129 0.000 1.023 171 V CA -1.189 60.950 62.300 -0.269 0.000 0.857 171 V CB 1.024 32.632 31.823 -0.359 0.000 0.985 171 V HN 0.930 nan 8.190 nan 0.000 0.443 172 P HA 0.239 nan 4.420 nan 0.000 0.271 172 P C -0.213 177.124 177.300 0.062 0.000 1.233 172 P CA -0.205 62.894 63.100 -0.001 0.000 0.789 172 P CB 0.808 32.528 31.700 0.033 0.000 0.951 173 A N 1.464 124.304 122.820 0.034 0.000 2.531 173 A HA 0.080 4.399 4.320 -0.001 0.000 0.236 173 A C 0.804 178.440 177.584 0.086 0.000 1.062 173 A CA 0.391 52.458 52.037 0.050 0.000 0.760 173 A CB -0.756 18.258 19.000 0.023 0.000 0.995 173 A HN 0.746 nan 8.150 nan 0.000 0.501 174 D N -1.149 119.307 120.400 0.093 0.000 3.059 174 D HA -0.186 4.454 4.640 -0.001 0.000 0.220 174 D C -0.199 176.172 176.300 0.119 0.000 1.169 174 D CA 1.595 55.644 54.000 0.082 0.000 0.902 174 D CB -1.804 39.015 40.800 0.032 0.000 1.116 174 D HN 0.781 nan 8.370 nan 0.000 0.417 175 W N 2.826 124.112 121.300 -0.024 0.000 2.170 175 W HA 0.204 4.864 4.660 -0.001 0.000 0.342 175 W C -1.505 175.004 176.519 -0.017 0.000 1.294 175 W CA -0.976 56.353 57.345 -0.026 0.000 1.246 175 W CB 0.545 29.992 29.460 -0.023 0.000 1.156 175 W HN -0.151 nan 8.180 nan 0.000 0.572 176 P HA 0.041 nan 4.420 nan 0.000 0.249 176 P C -0.595 176.353 177.300 -0.586 0.000 1.544 176 P CA 0.506 62.752 63.100 -1.424 0.000 0.932 176 P CB 0.166 30.788 31.700 -1.798 0.000 1.524 177 N N 0.802 119.334 118.700 -0.280 0.000 2.541 177 N HA 0.065 4.805 4.740 -0.001 0.000 0.297 177 N C -0.040 175.416 175.510 -0.090 0.000 1.503 177 N CA -0.306 52.641 53.050 -0.171 0.000 0.919 177 N CB -0.283 38.124 38.487 -0.134 0.000 1.305 177 N HN 0.162 nan 8.380 nan 0.000 0.501 178 N N 0.762 119.425 118.700 -0.061 0.000 2.492 178 N HA -0.017 4.722 4.740 -0.001 0.000 0.262 178 N C 0.916 176.390 175.510 -0.060 0.000 1.202 178 N CA 0.253 53.287 53.050 -0.027 0.000 0.926 178 N CB 0.869 39.357 38.487 0.002 0.000 1.078 178 N HN 0.106 nan 8.380 nan 0.000 0.454 179 E N 2.140 122.313 120.200 -0.045 0.000 2.409 179 E HA -0.061 4.289 4.350 -0.001 0.000 0.198 179 E C 0.832 177.392 176.600 -0.067 0.000 1.024 179 E CA 0.755 57.126 56.400 -0.049 0.000 0.861 179 E CB 0.111 29.793 29.700 -0.029 0.000 0.788 179 E HN 0.663 nan 8.360 nan 0.000 0.521 180 I N 0.047 120.564 120.570 -0.089 0.000 2.947 180 I HA 0.017 4.186 4.170 -0.001 0.000 0.263 180 I C 1.971 177.928 176.117 -0.267 0.000 1.130 180 I CA 0.624 61.843 61.300 -0.135 0.000 1.448 180 I CB 0.171 38.116 38.000 -0.092 0.000 1.222 180 I HN 0.080 nan 8.210 nan 0.000 0.453 181 I N -1.945 118.405 120.570 -0.367 0.000 4.050 181 I HA 0.532 4.701 4.170 -0.001 0.000 0.327 181 I C 1.274 177.175 176.117 -0.359 0.000 1.473 181 I CA 0.044 60.930 61.300 -0.690 0.000 1.124 181 I CB 0.244 37.426 38.000 -1.363 0.000 1.129 181 I HN 0.247 nan 8.210 nan 0.000 0.428 182 G N 3.904 112.594 108.800 -0.182 0.000 2.752 182 G HA2 -0.421 3.539 3.960 -0.001 0.000 0.349 182 G HA3 -0.421 3.539 3.960 -0.001 0.000 0.349 182 G C 0.777 175.620 174.900 -0.095 0.000 1.181 182 G CA 1.235 46.266 45.100 -0.116 0.000 0.949 182 G HN 0.758 nan 8.290 nan 0.000 0.562 183 E N 1.614 121.782 120.200 -0.052 0.000 2.481 183 E HA 0.419 4.768 4.350 -0.001 0.000 0.198 183 E C 1.330 178.159 176.600 0.382 0.000 1.027 183 E CA 0.160 56.553 56.400 -0.011 0.000 0.900 183 E CB 0.165 29.807 29.700 -0.097 0.000 0.993 183 E HN 0.781 nan 8.360 nan 0.000 0.482 184 G N 1.649 110.599 108.800 0.251 0.000 2.491 184 G HA2 0.294 4.254 3.960 -0.001 0.000 0.238 184 G HA3 0.294 4.254 3.960 -0.001 0.000 0.238 184 G C -0.333 174.762 174.900 0.326 0.000 1.277 184 G CA -0.321 45.000 45.100 0.370 0.000 0.851 184 G HN 0.081 nan 8.290 nan 0.000 0.573 185 L N 1.012 122.413 121.223 0.297 0.000 2.331 185 L HA 0.461 4.800 4.340 -0.001 0.000 0.275 185 L C 0.151 177.112 176.870 0.153 0.000 1.022 185 L CA -0.863 54.043 54.840 0.110 0.000 0.812 185 L CB 1.977 44.051 42.059 0.026 0.000 1.257 185 L HN 0.340 nan 8.230 nan 0.000 0.435 186 I N 2.088 122.688 120.570 0.050 0.000 2.365 186 I HA 0.175 4.344 4.170 -0.001 0.000 0.291 186 I C -0.110 176.006 176.117 -0.001 0.000 1.004 186 I CA -0.606 60.727 61.300 0.056 0.000 1.311 186 I CB 1.729 39.712 38.000 -0.028 0.000 1.401 186 I HN 0.194 nan 8.210 nan 0.000 0.491 187 V N 8.413 128.307 119.914 -0.033 0.000 2.488 187 V HA 0.150 4.269 4.120 -0.001 0.000 0.277 187 V C -2.006 174.073 176.094 -0.025 0.000 1.046 187 V CA -1.509 60.739 62.300 -0.087 0.000 0.986 187 V CB 0.649 32.309 31.823 -0.272 0.000 0.989 187 V HN 0.609 nan 8.190 nan 0.000 0.475 188 P HA 0.064 nan 4.420 nan 0.000 0.262 188 P C -2.310 175.028 177.300 0.064 0.000 1.182 188 P CA -0.538 62.578 63.100 0.027 0.000 0.761 188 P CB -0.173 31.547 31.700 0.033 0.000 0.795 189 P HA 0.119 nan 4.420 nan 0.000 0.268 189 P C -2.501 174.926 177.300 0.213 0.000 1.205 189 P CA -1.176 62.026 63.100 0.171 0.000 0.771 189 P CB -0.543 31.266 31.700 0.181 0.000 0.858 190 P HA 0.072 nan 4.420 nan 0.000 0.269 190 P C 0.766 178.222 177.300 0.260 0.000 1.209 190 P CA 0.203 63.464 63.100 0.269 0.000 0.776 190 P CB 0.040 31.941 31.700 0.334 0.000 0.876 191 T N -2.992 111.652 114.554 0.151 0.000 3.044 191 T HA 0.220 4.569 4.350 -0.001 0.000 0.260 191 T C 0.423 175.160 174.700 0.062 0.000 1.019 191 T CA -0.054 62.116 62.100 0.117 0.000 0.921 191 T CB -0.495 68.423 68.868 0.084 0.000 1.053 191 T HN 0.551 nan 8.240 nan 0.000 0.533 192 T N -1.972 112.601 114.554 0.032 0.000 2.896 192 T HA 0.512 4.862 4.350 -0.001 0.000 0.297 192 T C 0.540 175.187 174.700 -0.087 0.000 1.108 192 T CA -0.746 61.342 62.100 -0.020 0.000 1.004 192 T CB 2.469 71.333 68.868 -0.007 0.000 1.159 192 T HN -0.049 nan 8.240 nan 0.000 0.499 193 E N 0.307 120.433 120.200 -0.124 0.000 2.085 193 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 193 E C 1.184 177.697 176.600 -0.145 0.000 0.994 193 E CA 1.510 57.794 56.400 -0.192 0.000 0.801 193 E CB 0.030 29.643 29.700 -0.145 0.000 0.743 193 E HN 0.633 nan 8.360 nan 0.000 0.453 194 D N 0.354 120.708 120.400 -0.077 0.000 2.097 194 D HA -0.167 4.473 4.640 -0.001 0.000 0.195 194 D C 1.986 178.270 176.300 -0.027 0.000 0.989 194 D CA 1.003 54.976 54.000 -0.046 0.000 0.827 194 D CB -0.225 40.562 40.800 -0.023 0.000 0.966 194 D HN 0.236 nan 8.370 nan 0.000 0.456 195 Q N 0.227 120.022 119.800 -0.008 0.000 2.096 195 Q HA -0.137 4.203 4.340 -0.001 0.000 0.204 195 Q C 2.178 178.212 176.000 0.056 0.000 0.982 195 Q CA 1.490 57.316 55.803 0.037 0.000 0.850 195 Q CB -0.124 28.651 28.738 0.061 0.000 0.901 195 Q HN 0.218 nan 8.270 nan 0.000 0.422 196 A N 1.138 123.952 122.820 -0.011 0.000 1.930 196 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 196 A C 1.979 179.560 177.584 -0.005 0.000 1.175 196 A CA 1.062 53.093 52.037 -0.009 0.000 0.627 196 A CB -0.310 18.393 19.000 -0.494 0.000 0.815 196 A HN 0.211 nan 8.150 nan 0.000 0.443 197 R N -0.522 119.937 120.500 -0.067 0.000 2.092 197 R HA -0.039 4.301 4.340 -0.001 0.000 0.231 197 R C 2.398 178.713 176.300 0.025 0.000 1.119 197 R CA 1.149 57.231 56.100 -0.029 0.000 0.970 197 R CB -0.416 29.857 30.300 -0.045 0.000 0.864 197 R HN 0.504 nan 8.270 nan 0.000 0.440 198 A N 1.475 124.315 122.820 0.033 0.000 1.929 198 A HA -0.103 4.217 4.320 -0.001 0.000 0.216 198 A C 1.546 179.180 177.584 0.082 0.000 1.176 198 A CA 0.324 52.390 52.037 0.048 0.000 0.628 198 A CB -0.268 18.758 19.000 0.043 0.000 0.816 198 A HN 0.172 nan 8.150 nan 0.000 0.444 202 S N 0.173 115.877 115.700 0.007 0.000 3.367 202 S HA -0.025 4.444 4.470 -0.001 0.000 0.826 202 S C 0.687 175.263 174.600 -0.040 0.000 0.423 202 S CA -0.038 58.147 58.200 -0.025 0.000 1.379 202 S CB -0.550 62.624 63.200 -0.044 0.000 0.841 202 S HN 0.760 nan 8.310 nan 0.000 1.071 203 G N 2.290 111.070 108.800 -0.033 0.000 3.041 203 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.201 203 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.201 203 G C 1.282 176.134 174.900 -0.080 0.000 1.183 203 G CA 1.076 46.152 45.100 -0.041 0.000 0.850 203 G HN 0.668 nan 8.290 nan 0.000 0.551 204 Q N -0.185 119.536 119.800 -0.132 0.000 2.047 204 Q HA -0.181 4.159 4.340 -0.001 0.000 0.211 204 Q C 0.219 176.057 176.000 -0.271 0.000 1.005 204 Q CA 1.517 57.115 55.803 -0.342 0.000 0.866 204 Q CB -0.171 28.211 28.738 -0.594 0.000 0.938 204 Q HN 0.702 nan 8.270 nan 0.000 0.414 205 Y N -2.413 117.812 120.300 -0.126 0.000 2.482 205 Y HA 0.496 5.045 4.550 -0.001 0.000 0.334 205 Y C -0.571 175.133 175.900 -0.328 0.000 1.091 205 Y CA -1.930 56.036 58.100 -0.223 0.000 1.027 205 Y CB 0.118 38.459 38.460 -0.199 0.000 1.306 205 Y HN -0.110 nan 8.280 nan 0.000 0.446 206 R N 1.096 121.370 120.500 -0.377 0.000 2.543 206 R HA 0.128 4.468 4.340 -0.001 0.000 0.280 206 R C -1.012 175.014 176.300 -0.457 0.000 0.885 206 R CA 0.931 56.681 56.100 -0.585 0.000 1.130 206 R CB -0.407 29.177 30.300 -1.193 0.000 0.871 206 R HN 0.737 nan 8.270 nan 0.000 0.424 207 c N 3.509 121.990 118.600 -0.198 0.000 2.698 207 c HA 0.295 4.865 4.570 -0.001 0.000 0.309 207 c C 1.458 175.442 174.090 -0.175 0.000 1.186 207 c CA -0.800 55.453 56.329 -0.127 0.000 1.474 207 c CB 1.675 44.137 42.510 -0.081 0.000 2.020 207 c HN 0.878 nan 8.230 nan 0.000 0.474 208 L N 0.861 121.883 121.223 -0.336 0.000 2.408 208 L HA 0.263 4.602 4.340 -0.001 0.000 0.215 208 L C 0.309 176.945 176.870 -0.390 0.000 1.081 208 L CA 1.233 55.816 54.840 -0.428 0.000 0.840 208 L CB 0.084 41.659 42.059 -0.807 0.000 1.002 208 L HN 0.706 nan 8.230 nan 0.000 0.468 209 D N -2.513 117.598 120.400 -0.482 0.000 2.710 209 D HA 0.023 4.662 4.640 -0.001 0.000 0.276 209 D C 0.049 176.056 176.300 -0.488 0.000 1.267 209 D CA -0.541 53.153 54.000 -0.509 0.000 0.772 209 D CB 0.471 40.749 40.800 -0.869 0.000 1.299 209 D HN 0.021 nan 8.370 nan 0.000 0.421 210 W N 1.194 122.434 121.300 -0.100 0.000 2.364 210 W HA -0.062 4.598 4.660 -0.001 0.000 0.281 210 W C 1.237 177.805 176.519 0.083 0.000 1.219 210 W CA 0.677 58.039 57.345 0.027 0.000 1.220 210 W CB -0.986 28.545 29.460 0.117 0.000 1.127 210 W HN 0.535 nan 8.180 nan 0.000 0.556 211 W N -1.648 119.242 121.300 -0.683 0.000 3.197 211 W HA 0.259 4.919 4.660 -0.000 0.000 0.274 211 W C -0.434 176.008 176.519 -0.128 0.000 1.297 211 W CA -0.507 56.551 57.345 -0.477 0.000 1.662 211 W CB -1.290 27.589 29.460 -0.969 0.000 1.106 211 W HN -0.229 nan 8.180 nan 0.000 0.663 212 F N 2.758 122.296 119.950 -0.686 0.000 2.564 212 F HA 0.488 5.015 4.527 -0.001 0.000 0.361 212 F C -0.953 174.727 175.800 -0.199 0.000 1.161 212 F CA -1.763 55.942 58.000 -0.491 0.000 1.198 212 F CB -0.080 38.358 39.000 -0.937 0.000 1.424 212 F HN -0.273 nan 8.300 nan 0.000 0.517 213 c N 4.574 123.328 118.600 0.256 0.000 2.707 213 c HA 0.797 5.366 4.570 -0.001 0.000 0.313 213 c C -0.808 173.409 174.090 0.212 0.000 1.209 213 c CA -0.669 55.732 56.329 0.120 0.000 1.635 213 c CB 1.533 43.962 42.510 -0.134 0.000 2.206 213 c HN 0.825 nan 8.230 nan 0.000 0.485 214 W N 1.389 122.609 121.300 -0.134 0.000 2.959 214 W HA 0.685 5.344 4.660 -0.001 0.000 0.358 214 W C -1.655 174.835 176.519 -0.049 0.000 1.228 214 W CA -0.722 56.566 57.345 -0.096 0.000 1.183 214 W CB 0.565 30.048 29.460 0.038 0.000 1.467 214 W HN 0.725 nan 8.180 nan 0.000 0.578 215 D N -0.718 119.803 120.400 0.203 0.000 2.825 215 D HA 0.454 5.093 4.640 -0.001 0.000 0.327 215 D C -0.817 175.666 176.300 0.305 0.000 1.277 215 D CA -0.389 53.679 54.000 0.114 0.000 0.950 215 D CB 1.292 42.197 40.800 0.175 0.000 1.438 215 D HN 0.330 nan 8.370 nan 0.000 0.526 216 T N -2.424 112.259 114.554 0.216 0.000 3.410 216 T HA 0.443 4.793 4.350 -0.001 0.000 0.328 216 T C -2.015 172.784 174.700 0.166 0.000 1.567 216 T CA -0.881 61.359 62.100 0.233 0.000 1.626 216 T CB 0.895 69.895 68.868 0.220 0.000 0.939 216 T HN 0.292 nan 8.240 nan 0.000 0.656 217 P HA 0.339 nan 4.420 nan 0.000 0.255 217 P C 0.544 177.911 177.300 0.112 0.000 1.248 217 P CA -0.158 63.013 63.100 0.118 0.000 0.807 217 P CB 0.082 31.847 31.700 0.108 0.000 1.150 218 A N 1.165 124.076 122.820 0.152 0.000 2.388 218 A HA 0.435 4.754 4.320 -0.001 0.000 0.257 218 A C 0.787 178.444 177.584 0.121 0.000 1.095 218 A CA -0.206 51.926 52.037 0.158 0.000 0.791 218 A CB 0.083 19.256 19.000 0.289 0.000 1.029 218 A HN 0.301 nan 8.150 nan 0.000 0.489 219 S N 1.381 117.135 115.700 0.090 0.000 2.579 219 S HA 0.148 4.618 4.470 -0.001 0.000 0.275 219 S C 1.089 175.717 174.600 0.046 0.000 1.345 219 S CA 0.273 58.507 58.200 0.056 0.000 1.031 219 S CB 0.681 63.904 63.200 0.037 0.000 0.892 219 S HN 0.868 nan 8.310 nan 0.000 0.529 220 R N 1.304 121.816 120.500 0.020 0.000 2.127 220 R HA -0.129 4.211 4.340 -0.001 0.000 0.238 220 R C 1.358 177.642 176.300 -0.027 0.000 1.134 220 R CA 2.280 58.376 56.100 -0.006 0.000 0.975 220 R CB -0.774 29.519 30.300 -0.012 0.000 0.865 220 R HN 0.830 nan 8.270 nan 0.000 0.447 221 D N 0.362 120.751 120.400 -0.017 0.000 2.097 221 D HA -0.145 4.495 4.640 -0.001 0.000 0.197 221 D C 1.098 177.375 176.300 -0.039 0.000 0.984 221 D CA 1.429 55.408 54.000 -0.034 0.000 0.826 221 D CB -0.193 40.594 40.800 -0.021 0.000 0.973 221 D HN 0.329 nan 8.370 nan 0.000 0.460 222 D N 0.866 121.271 120.400 0.008 0.000 2.092 222 D HA -0.114 4.526 4.640 -0.001 0.000 0.193 222 D C 2.422 178.746 176.300 0.040 0.000 0.994 222 D CA 0.498 54.531 54.000 0.054 0.000 0.828 222 D CB -0.471 40.408 40.800 0.132 0.000 0.963 222 D HN 0.041 nan 8.370 nan 0.000 0.450 223 V N 2.194 122.117 119.914 0.014 0.000 2.220 223 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 223 V C 2.380 178.316 176.094 -0.264 0.000 1.049 223 V CA 2.361 64.562 62.300 -0.165 0.000 1.003 223 V CB -0.716 31.022 31.823 -0.142 0.000 0.634 223 V HN 0.367 nan 8.190 nan 0.000 0.444 224 E N -0.135 119.950 120.200 -0.192 0.000 2.347 224 E HA -0.224 4.125 4.350 -0.001 0.000 0.196 224 E C 1.998 178.439 176.600 -0.265 0.000 1.008 224 E CA 1.005 57.275 56.400 -0.216 0.000 0.852 224 E CB -0.271 29.334 29.700 -0.157 0.000 0.783 224 E HN 0.729 nan 8.360 nan 0.000 0.505 225 E N 1.199 121.240 120.200 -0.265 0.000 2.106 225 E HA -0.147 4.203 4.350 -0.001 0.000 0.192 225 E C 2.007 178.140 176.600 -0.779 0.000 0.984 225 E CA 0.945 57.103 56.400 -0.404 0.000 0.806 225 E CB -0.009 29.524 29.700 -0.278 0.000 0.750 225 E HN 0.338 nan 8.360 nan 0.000 0.458 226 A N 1.102 123.604 122.820 -0.531 0.000 1.929 226 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 226 A C 2.138 179.493 177.584 -0.382 0.000 1.176 226 A CA 1.119 52.889 52.037 -0.445 0.000 0.628 226 A CB -0.350 18.587 19.000 -0.105 0.000 0.816 226 A HN 0.125 nan 8.150 nan 0.000 0.444 227 R N -0.403 119.875 120.500 -0.370 0.000 2.148 227 R HA -0.131 4.208 4.340 -0.001 0.000 0.223 227 R C 2.306 178.469 176.300 -0.229 0.000 1.088 227 R CA 1.394 57.330 56.100 -0.272 0.000 0.985 227 R CB -0.137 30.007 30.300 -0.260 0.000 0.880 227 R HN 0.475 nan 8.270 nan 0.000 0.451 228 R N -0.237 120.076 120.500 -0.312 0.000 2.096 228 R HA -0.157 4.183 4.340 -0.001 0.000 0.235 228 R C 1.465 177.682 176.300 -0.139 0.000 1.127 228 R CA 1.767 57.724 56.100 -0.239 0.000 0.968 228 R CB -0.917 29.221 30.300 -0.270 0.000 0.861 228 R HN 0.226 nan 8.270 nan 0.000 0.440 229 Y N 0.250 120.494 120.300 -0.094 0.000 2.207 229 Y HA -0.104 4.446 4.550 -0.001 0.000 0.287 229 Y C 1.928 177.780 175.900 -0.081 0.000 1.156 229 Y CA 0.780 58.822 58.100 -0.098 0.000 1.182 229 Y CB -0.674 37.722 38.460 -0.105 0.000 0.979 229 Y HN 0.035 nan 8.280 nan 0.000 0.521 230 L N -0.521 120.742 121.223 0.067 0.000 2.109 230 L HA -0.066 4.274 4.340 -0.001 0.000 0.207 230 L C 2.527 179.390 176.870 -0.012 0.000 1.086 230 L CA 1.244 56.094 54.840 0.017 0.000 0.760 230 L CB -0.959 41.092 42.059 -0.014 0.000 0.910 230 L HN 0.084 nan 8.230 nan 0.000 0.437 231 R N -0.412 120.066 120.500 -0.036 0.000 2.070 231 R HA -0.195 4.144 4.340 -0.001 0.000 0.233 231 R C 2.431 178.717 176.300 -0.022 0.000 1.137 231 R CA 1.720 57.796 56.100 -0.041 0.000 0.945 231 R CB -0.194 30.070 30.300 -0.060 0.000 0.845 231 R HN 0.215 nan 8.270 nan 0.000 0.430 232 R N 0.074 120.567 120.500 -0.012 0.000 2.103 232 R HA -0.156 4.183 4.340 -0.001 0.000 0.242 232 R C 2.029 178.326 176.300 -0.006 0.000 1.142 232 R CA 1.751 57.849 56.100 -0.004 0.000 0.960 232 R CB -0.276 30.032 30.300 0.012 0.000 0.858 232 R HN 0.272 nan 8.270 nan 0.000 0.439 233 A N 0.338 123.156 122.820 -0.003 0.000 1.930 233 A HA -0.018 4.302 4.320 -0.001 0.000 0.217 233 A C 2.253 179.832 177.584 -0.009 0.000 1.175 233 A CA 1.474 53.505 52.037 -0.010 0.000 0.627 233 A CB -0.582 18.413 19.000 -0.008 0.000 0.815 233 A HN 0.529 nan 8.150 nan 0.000 0.443 234 A N -0.354 122.461 122.820 -0.009 0.000 2.119 234 A HA 0.098 4.418 4.320 -0.001 0.000 0.216 234 A C 0.790 178.368 177.584 -0.009 0.000 1.152 234 A CA 0.123 52.154 52.037 -0.010 0.000 0.708 234 A CB -0.178 18.813 19.000 -0.014 0.000 0.805 234 A HN 0.613 nan 8.150 nan 0.000 0.460 235 E N 0.773 120.966 120.200 -0.010 0.000 2.316 235 E HA 0.191 4.541 4.350 -0.001 0.000 0.275 235 E C -0.211 176.387 176.600 -0.004 0.000 1.029 235 E CA -0.397 55.998 56.400 -0.009 0.000 0.871 235 E CB 0.824 30.517 29.700 -0.011 0.000 1.022 235 E HN 0.330 nan 8.360 nan 0.000 0.418 236 K N 4.924 125.323 120.400 -0.002 0.000 2.368 236 K HA 0.115 4.434 4.320 -0.001 0.000 0.282 236 K C -1.954 174.647 176.600 0.003 0.000 1.035 236 K CA -1.403 54.885 56.287 0.003 0.000 0.973 236 K CB 0.371 32.873 32.500 0.004 0.000 0.957 236 K HN 0.253 nan 8.250 nan 0.000 0.474 237 P HA -0.004 nan 4.420 nan 0.000 0.269 237 P C -0.769 176.533 177.300 0.003 0.000 1.209 237 P CA -0.132 62.971 63.100 0.006 0.000 0.776 237 P CB 1.191 32.898 31.700 0.013 0.000 0.876 238 A N 1.628 124.447 122.820 -0.001 0.000 2.500 238 A HA 0.146 4.466 4.320 -0.001 0.000 0.267 238 A C 1.476 179.054 177.584 -0.010 0.000 1.290 238 A CA 0.156 52.190 52.037 -0.006 0.000 0.928 238 A CB -0.453 18.543 19.000 -0.007 0.000 1.066 238 A HN 0.658 nan 8.150 nan 0.000 0.516 239 K N -1.120 119.274 120.400 -0.010 0.000 3.003 239 K HA 0.435 4.755 4.320 -0.001 0.000 0.213 239 K C -0.914 175.671 176.600 -0.026 0.000 1.785 239 K CA -0.016 56.258 56.287 -0.020 0.000 1.275 239 K CB 0.470 32.961 32.500 -0.016 0.000 2.112 239 K HN 0.248 nan 8.250 nan 0.000 0.542 240 L N 3.018 124.238 121.223 -0.004 0.000 2.629 240 L HA -0.182 4.158 4.340 -0.001 0.000 0.595 240 L C 0.606 177.469 176.870 -0.010 0.000 1.000 240 L CA -0.202 54.645 54.840 0.012 0.000 1.304 240 L CB -0.488 41.581 42.059 0.017 0.000 1.841 240 L HN 0.383 nan 8.230 nan 0.000 0.901 241 L N 3.140 124.383 121.223 0.033 0.000 2.191 241 L HA -0.211 4.128 4.340 -0.001 0.000 0.212 241 L C 2.215 179.126 176.870 0.068 0.000 1.103 241 L CA 2.153 57.014 54.840 0.036 0.000 0.769 241 L CB -0.477 41.617 42.059 0.058 0.000 0.908 241 L HN 0.844 nan 8.230 nan 0.000 0.438 242 Y N 0.880 121.205 120.300 0.042 0.000 2.193 242 Y HA -0.179 4.371 4.550 -0.001 0.000 0.285 242 Y C 1.581 177.502 175.900 0.035 0.000 1.166 242 Y CA 0.449 58.580 58.100 0.051 0.000 1.181 242 Y CB -0.121 38.374 38.460 0.058 0.000 0.976 242 Y HN 0.088 nan 8.280 nan 0.000 0.520 243 E N 0.000 119.891 120.200 -0.516 0.000 2.725 243 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 243 E CA 0.000 56.053 56.400 -0.578 0.000 0.976 243 E CB 0.000 29.452 29.700 -0.413 0.000 0.812 243 E HN 0.000 nan 8.360 nan 0.000 0.440