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 1fbx_1_H DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC EHHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY CVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.108 63.100 0.013 0.000 0.800 1 P CB 0.000 31.709 31.700 0.014 0.000 0.726 2 S N 1.426 117.135 115.700 0.015 0.000 5.436 2 S HA 0.354 4.824 4.470 -0.000 0.000 0.141 2 S C -0.785 173.827 174.600 0.020 0.000 1.082 2 S CA 0.095 58.305 58.200 0.017 0.000 1.393 2 S CB -0.111 63.094 63.200 0.010 0.000 2.010 2 S HN 0.261 nan 8.310 nan 0.000 0.610 3 L N 2.049 123.276 121.223 0.008 0.000 2.283 3 L HA 0.733 5.073 4.340 -0.000 0.000 0.259 3 L C -0.506 176.361 176.870 -0.005 0.000 1.027 3 L CA -0.792 54.049 54.840 0.003 0.000 0.828 3 L CB 2.120 44.163 42.059 -0.027 0.000 1.380 3 L HN 0.538 nan 8.230 nan 0.000 0.425 4 S N -1.295 114.397 115.700 -0.012 0.000 2.578 4 S HA 0.408 4.878 4.470 -0.000 0.000 0.301 4 S C 0.481 175.053 174.600 -0.047 0.000 1.091 4 S CA -0.867 57.326 58.200 -0.012 0.000 1.032 4 S CB 2.102 65.316 63.200 0.023 0.000 1.064 4 S HN 0.633 nan 8.310 nan 0.000 0.508 5 K N 1.031 121.411 120.400 -0.033 0.000 2.049 5 K HA -0.266 4.054 4.320 -0.000 0.000 0.219 5 K C 1.732 178.281 176.600 -0.084 0.000 1.056 5 K CA 2.515 58.775 56.287 -0.046 0.000 0.946 5 K CB -0.421 32.066 32.500 -0.022 0.000 0.723 5 K HN 0.676 nan 8.250 nan 0.000 0.453 6 E N 0.312 120.465 120.200 -0.079 0.000 2.047 6 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 6 E C 1.981 178.332 176.600 -0.415 0.000 0.987 6 E CA 1.240 57.554 56.400 -0.144 0.000 0.799 6 E CB -0.387 29.320 29.700 0.011 0.000 0.752 6 E HN 0.379 nan 8.360 nan 0.000 0.449 7 A N 1.286 123.811 122.820 -0.490 0.000 1.927 7 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 7 A C 2.375 179.656 177.584 -0.504 0.000 1.185 7 A CA 2.380 53.992 52.037 -0.708 0.000 0.639 7 A CB -1.030 17.825 19.000 -0.241 0.000 0.820 7 A HN 0.294 nan 8.150 nan 0.000 0.451 8 A N -0.519 122.124 122.820 -0.296 0.000 1.855 8 A HA -0.018 4.302 4.320 -0.000 0.000 0.215 8 A C 2.212 179.676 177.584 -0.201 0.000 1.191 8 A CA 1.441 53.351 52.037 -0.211 0.000 0.613 8 A CB -0.699 18.227 19.000 -0.124 0.000 0.829 8 A HN 0.468 nan 8.150 nan 0.000 0.442 9 L N -0.405 120.708 121.223 -0.183 0.000 1.990 9 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 9 L C 2.628 179.405 176.870 -0.156 0.000 1.072 9 L CA 1.704 56.458 54.840 -0.144 0.000 0.755 9 L CB -0.565 41.428 42.059 -0.110 0.000 0.889 9 L HN 0.284 nan 8.230 nan 0.000 0.432 10 V N -0.785 119.008 119.914 -0.203 0.000 2.287 10 V HA -0.359 3.761 4.120 -0.000 0.000 0.248 10 V C 2.429 178.468 176.094 -0.093 0.000 1.053 10 V CA 2.250 64.485 62.300 -0.109 0.000 1.027 10 V CB -0.805 30.941 31.823 -0.129 0.000 0.646 10 V HN 0.551 nan 8.190 nan 0.000 0.447 11 H N 0.586 119.417 119.070 -0.399 0.000 2.290 11 H HA -0.188 4.368 4.556 -0.000 0.000 0.298 11 H C 2.278 177.475 175.328 -0.218 0.000 1.087 11 H CA 2.431 58.189 56.048 -0.482 0.000 1.291 11 H CB -0.237 28.969 29.762 -0.926 0.000 1.369 11 H HN 0.509 nan 8.280 nan 0.000 0.492 12 E N -0.163 119.808 120.200 -0.382 0.000 2.065 12 E HA -0.264 4.086 4.350 -0.000 0.000 0.201 12 E C 2.392 178.848 176.600 -0.240 0.000 1.016 12 E CA 1.197 57.402 56.400 -0.324 0.000 0.818 12 E CB -0.332 29.263 29.700 -0.174 0.000 0.749 12 E HN 0.621 nan 8.360 nan 0.000 0.453 13 A N 0.926 123.651 122.820 -0.159 0.000 1.917 13 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 13 A C 2.198 179.727 177.584 -0.091 0.000 1.182 13 A CA 1.368 53.345 52.037 -0.100 0.000 0.633 13 A CB -0.747 18.214 19.000 -0.066 0.000 0.819 13 A HN 0.168 nan 8.150 nan 0.000 0.448 14 L N -0.701 120.471 121.223 -0.086 0.000 1.994 14 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 14 L C 2.558 179.384 176.870 -0.074 0.000 1.071 14 L CA 1.301 56.116 54.840 -0.041 0.000 0.745 14 L CB -0.673 41.427 42.059 0.068 0.000 0.892 14 L HN 0.256 nan 8.230 nan 0.000 0.431 15 V N 0.167 119.979 119.914 -0.169 0.000 2.392 15 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 15 V C 2.779 178.813 176.094 -0.100 0.000 1.059 15 V CA 1.775 63.984 62.300 -0.151 0.000 1.051 15 V CB -1.010 30.655 31.823 -0.264 0.000 0.658 15 V HN 0.496 nan 8.190 nan 0.000 0.455 16 A N 0.289 123.043 122.820 -0.109 0.000 1.883 16 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 16 A C 2.278 179.831 177.584 -0.051 0.000 1.186 16 A CA 2.189 54.181 52.037 -0.075 0.000 0.624 16 A CB -0.467 18.488 19.000 -0.074 0.000 0.822 16 A HN 0.480 nan 8.150 nan 0.000 0.444 17 R N -1.326 119.145 120.500 -0.048 0.000 2.299 17 R HA 0.256 4.596 4.340 -0.000 0.000 0.197 17 R C 1.158 177.443 176.300 -0.025 0.000 0.971 17 R CA 0.745 56.825 56.100 -0.033 0.000 1.030 17 R CB -0.312 29.969 30.300 -0.033 0.000 0.932 17 R HN 0.834 nan 8.270 nan 0.000 0.477 18 G N 0.568 109.352 108.800 -0.026 0.000 2.256 18 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.272 18 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.272 18 G C 0.225 175.124 174.900 -0.001 0.000 1.076 18 G CA 0.199 45.291 45.100 -0.012 0.000 0.882 18 G HN 0.351 nan 8.290 nan 0.000 0.497 19 L N -1.117 120.107 121.223 0.002 0.000 2.966 19 L HA 0.343 4.683 4.340 -0.000 0.000 0.262 19 L C 1.231 178.131 176.870 0.049 0.000 1.165 19 L CA -0.546 54.300 54.840 0.011 0.000 0.978 19 L CB 0.226 42.276 42.059 -0.015 0.000 1.337 19 L HN 0.122 nan 8.230 nan 0.000 0.563 20 E N 1.057 121.301 120.200 0.074 0.000 2.428 20 E HA 0.096 4.446 4.350 -0.000 0.000 0.257 20 E C -0.112 176.570 176.600 0.136 0.000 1.197 20 E CA 0.261 56.757 56.400 0.159 0.000 0.974 20 E CB 0.790 30.591 29.700 0.168 0.000 0.976 20 E HN -0.082 nan 8.360 nan 0.000 0.463 21 T N 3.449 118.105 114.554 0.170 0.000 2.907 21 T HA 0.202 4.552 4.350 -0.000 0.000 0.298 21 T C -2.214 172.533 174.700 0.077 0.000 1.017 21 T CA -1.063 61.098 62.100 0.102 0.000 1.118 21 T CB 0.518 69.436 68.868 0.083 0.000 0.948 21 T HN 0.167 nan 8.240 nan 0.000 0.531 22 P HA 0.164 nan 4.420 nan 0.000 0.257 22 P C -1.058 176.257 177.300 0.025 0.000 1.227 22 P CA -0.059 63.061 63.100 0.033 0.000 0.981 22 P CB 0.036 31.748 31.700 0.020 0.000 1.044 23 L N 3.884 125.133 121.223 0.044 0.000 2.323 23 L HA 0.554 4.894 4.340 -0.000 0.000 0.265 23 L C 0.636 177.525 176.870 0.031 0.000 1.012 23 L CA -0.789 54.074 54.840 0.037 0.000 0.820 23 L CB 1.740 43.841 42.059 0.069 0.000 1.334 23 L HN 0.193 nan 8.230 nan 0.000 0.427 24 R N 0.704 121.213 120.500 0.015 0.000 2.873 24 R HA 0.651 4.991 4.340 -0.000 0.000 0.264 24 R C -2.236 174.067 176.300 0.005 0.000 1.026 24 R CA -1.648 54.456 56.100 0.008 0.000 1.002 24 R CB 1.164 31.460 30.300 -0.008 0.000 1.174 24 R HN 0.417 nan 8.270 nan 0.000 0.488 25 P HA 0.118 nan 4.420 nan 0.000 0.269 25 P C -2.162 175.118 177.300 -0.032 0.000 1.215 25 P CA -0.969 62.129 63.100 -0.004 0.000 0.780 25 P CB 0.363 32.062 31.700 -0.001 0.000 0.898 26 P HA -0.050 nan 4.420 nan 0.000 0.242 26 P C 0.429 177.635 177.300 -0.156 0.000 1.197 26 P CA 0.397 63.450 63.100 -0.079 0.000 0.765 26 P CB 0.055 31.727 31.700 -0.046 0.000 0.936 27 V N -2.374 117.478 119.914 -0.104 0.000 0.673 27 V HA -0.333 3.787 4.120 -0.000 0.000 0.092 27 V C 0.759 176.818 176.094 -0.058 0.000 1.045 27 V CA 2.247 64.484 62.300 -0.104 0.000 3.154 27 V CB -2.177 29.530 31.823 -0.192 0.000 0.336 27 V HN 0.471 nan 8.190 nan 0.000 0.309 28 H N 1.195 120.277 119.070 0.020 0.000 2.499 28 H HA 0.707 5.263 4.556 -0.000 0.000 0.340 28 H C -0.290 175.051 175.328 0.021 0.000 1.148 28 H CA -0.848 55.212 56.048 0.019 0.000 1.215 28 H CB 0.510 30.283 29.762 0.018 0.000 1.529 28 H HN 0.581 nan 8.280 nan 0.000 0.510 29 E N 2.579 122.899 120.200 0.201 0.000 1.943 29 E HA -0.070 4.280 4.350 -0.000 0.000 0.254 29 E C -0.439 176.280 176.600 0.197 0.000 1.239 29 E CA 0.150 56.634 56.400 0.141 0.000 1.027 29 E CB -0.058 29.697 29.700 0.091 0.000 1.087 29 E HN 0.503 nan 8.360 nan 0.000 0.437 30 M N 3.127 122.843 119.600 0.193 0.000 2.144 30 M HA 0.079 4.559 4.480 -0.000 0.000 0.356 30 M C -0.150 176.211 176.300 0.103 0.000 1.217 30 M CA -0.643 54.770 55.300 0.189 0.000 1.087 30 M CB 0.699 33.420 32.600 0.202 0.000 1.609 30 M HN 0.213 nan 8.290 nan 0.000 0.467 31 D N 3.214 123.667 120.400 0.089 0.000 2.400 31 D HA -0.023 4.617 4.640 -0.000 0.000 0.238 31 D C 0.567 176.907 176.300 0.066 0.000 1.157 31 D CA 0.155 54.194 54.000 0.065 0.000 0.889 31 D CB 0.811 41.644 40.800 0.054 0.000 1.199 31 D HN 0.597 nan 8.370 nan 0.000 0.436 32 N N 1.504 120.239 118.700 0.058 0.000 2.331 32 N HA -0.100 4.640 4.740 -0.000 0.000 0.180 32 N C 1.042 176.591 175.510 0.065 0.000 1.019 32 N CA 0.633 53.719 53.050 0.061 0.000 0.881 32 N CB 0.017 38.536 38.487 0.053 0.000 0.972 32 N HN 0.587 nan 8.380 nan 0.000 0.435 33 E N -0.386 119.850 120.200 0.060 0.000 2.150 33 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 33 E C 1.567 178.207 176.600 0.067 0.000 0.985 33 E CA 1.059 57.498 56.400 0.065 0.000 0.814 33 E CB 0.037 29.768 29.700 0.052 0.000 0.752 33 E HN 0.266 nan 8.360 nan 0.000 0.466 34 T N 0.756 115.348 114.554 0.063 0.000 2.737 34 T HA -0.100 4.250 4.350 -0.000 0.000 0.265 34 T C 1.778 176.524 174.700 0.078 0.000 1.038 34 T CA 0.859 62.998 62.100 0.064 0.000 1.144 34 T CB -0.096 68.812 68.868 0.068 0.000 0.866 34 T HN 0.110 nan 8.240 nan 0.000 0.434 35 R N 1.186 121.738 120.500 0.086 0.000 2.083 35 R HA -0.062 4.278 4.340 -0.000 0.000 0.237 35 R C 2.551 178.913 176.300 0.104 0.000 1.137 35 R CA 1.281 57.440 56.100 0.098 0.000 0.951 35 R CB -0.233 30.123 30.300 0.093 0.000 0.851 35 R HN 0.420 nan 8.270 nan 0.000 0.434 36 K N 0.490 120.947 120.400 0.095 0.000 2.026 36 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 36 K C 2.380 179.043 176.600 0.105 0.000 1.048 36 K CA 1.777 58.120 56.287 0.094 0.000 0.929 36 K CB -0.228 32.324 32.500 0.087 0.000 0.713 36 K HN 0.182 nan 8.250 nan 0.000 0.439 37 S N 1.531 117.291 115.700 0.099 0.000 2.382 37 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 37 S C 2.087 176.720 174.600 0.054 0.000 1.027 37 S CA 0.867 59.115 58.200 0.080 0.000 0.991 37 S CB -0.550 62.678 63.200 0.048 0.000 0.823 37 S HN 0.189 nan 8.310 nan 0.000 0.469 38 L N 0.819 122.079 121.223 0.062 0.000 2.005 38 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 38 L C 2.732 179.657 176.870 0.092 0.000 1.072 38 L CA 1.512 56.382 54.840 0.049 0.000 0.744 38 L CB -0.731 41.388 42.059 0.099 0.000 0.895 38 L HN 0.299 nan 8.230 nan 0.000 0.433 39 I N 0.282 120.945 120.570 0.154 0.000 2.248 39 I HA -0.342 3.828 4.170 -0.000 0.000 0.248 39 I C 2.846 179.028 176.117 0.108 0.000 1.107 39 I CA 1.277 62.686 61.300 0.183 0.000 1.373 39 I CB -0.550 37.537 38.000 0.146 0.000 1.055 39 I HN 0.257 nan 8.210 nan 0.000 0.418 40 A N 1.080 123.940 122.820 0.066 0.000 1.877 40 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 40 A C 2.479 180.076 177.584 0.021 0.000 1.186 40 A CA 1.946 54.010 52.037 0.045 0.000 0.620 40 A CB -1.458 17.594 19.000 0.086 0.000 0.822 40 A HN 0.461 nan 8.150 nan 0.000 0.443 41 G N -1.148 107.639 108.800 -0.021 0.000 2.476 41 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 41 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 41 G C 1.510 176.356 174.900 -0.090 0.000 1.164 41 G CA 1.212 46.258 45.100 -0.091 0.000 0.768 41 G HN 0.686 nan 8.290 nan 0.000 0.560 42 H N -0.493 118.587 119.070 0.017 0.000 2.389 42 H HA 0.043 4.599 4.556 -0.000 0.000 0.299 42 H C 2.701 178.033 175.328 0.007 0.000 1.081 42 H CA 1.221 57.278 56.048 0.015 0.000 1.345 42 H CB -0.073 29.704 29.762 0.025 0.000 1.393 42 H HN 0.215 nan 8.280 nan 0.000 0.520 43 M N 0.237 119.903 119.600 0.111 0.000 2.254 43 M HA -0.081 4.399 4.480 -0.000 0.000 0.265 43 M C 2.170 178.488 176.300 0.031 0.000 1.066 43 M CA 0.936 56.264 55.300 0.046 0.000 1.123 43 M CB -0.996 31.598 32.600 -0.010 0.000 1.388 43 M HN 0.145 nan 8.290 nan 0.000 0.425 44 T N 0.233 114.801 114.554 0.023 0.000 2.746 44 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 44 T C 1.770 176.481 174.700 0.017 0.000 1.039 44 T CA 1.126 63.234 62.100 0.012 0.000 1.142 44 T CB -0.093 68.774 68.868 -0.001 0.000 0.866 44 T HN 0.305 nan 8.240 nan 0.000 0.444 45 E N 0.834 121.050 120.200 0.027 0.000 2.072 45 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 45 E C 2.304 178.928 176.600 0.040 0.000 0.985 45 E CA 0.741 57.161 56.400 0.034 0.000 0.801 45 E CB -0.354 29.377 29.700 0.052 0.000 0.750 45 E HN 0.513 nan 8.360 nan 0.000 0.452 46 I N 0.654 121.254 120.570 0.050 0.000 2.226 46 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 46 I C 2.609 178.744 176.117 0.030 0.000 1.100 46 I CA 1.004 62.329 61.300 0.042 0.000 1.374 46 I CB -0.244 37.784 38.000 0.046 0.000 1.057 46 I HN 0.098 nan 8.210 nan 0.000 0.413 47 M N -0.259 119.356 119.600 0.025 0.000 2.108 47 M HA -0.273 4.207 4.480 -0.000 0.000 0.261 47 M C 2.363 178.673 176.300 0.016 0.000 1.066 47 M CA 1.928 57.239 55.300 0.018 0.000 1.107 47 M CB -0.454 32.153 32.600 0.013 0.000 1.356 47 M HN 0.250 nan 8.290 nan 0.000 0.406 48 Q N 0.202 120.011 119.800 0.015 0.000 2.124 48 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 48 Q C 2.064 178.072 176.000 0.013 0.000 0.977 48 Q CA 1.163 56.973 55.803 0.012 0.000 0.850 48 Q CB -0.212 28.532 28.738 0.010 0.000 0.901 48 Q HN 0.533 nan 8.270 nan 0.000 0.429 49 L N 0.313 121.546 121.223 0.017 0.000 2.131 49 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 49 L C 1.960 178.840 176.870 0.016 0.000 1.092 49 L CA 0.805 55.655 54.840 0.017 0.000 0.759 49 L CB -0.218 41.853 42.059 0.021 0.000 0.903 49 L HN 0.268 nan 8.230 nan 0.000 0.435 50 L N -0.469 120.764 121.223 0.017 0.000 2.610 50 L HA 0.001 4.341 4.340 -0.000 0.000 0.232 50 L C 0.523 177.401 176.870 0.013 0.000 1.149 50 L CA 0.039 54.889 54.840 0.017 0.000 0.872 50 L CB -0.260 41.811 42.059 0.019 0.000 0.992 50 L HN 0.403 nan 8.230 nan 0.000 0.447 51 N N -0.398 118.309 118.700 0.012 0.000 2.850 51 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 51 N C -0.140 175.375 175.510 0.008 0.000 1.060 51 N CA 0.677 53.732 53.050 0.009 0.000 0.825 51 N CB -1.538 36.955 38.487 0.009 0.000 1.132 51 N HN 0.245 nan 8.380 nan 0.000 0.564 52 L N 0.558 121.786 121.223 0.008 0.000 2.436 52 L HA 0.212 4.552 4.340 -0.000 0.000 0.265 52 L C 1.002 177.875 176.870 0.005 0.000 1.168 52 L CA -0.224 54.620 54.840 0.007 0.000 0.815 52 L CB 0.456 42.520 42.059 0.007 0.000 1.109 52 L HN -0.049 nan 8.230 nan 0.000 0.462 53 D N 2.335 122.737 120.400 0.004 0.000 2.494 53 D HA 0.156 4.796 4.640 -0.000 0.000 0.217 53 D C 0.885 177.186 176.300 0.002 0.000 1.153 53 D CA -0.172 53.829 54.000 0.002 0.000 0.954 53 D CB 0.604 41.405 40.800 0.002 0.000 1.034 53 D HN 0.373 nan 8.370 nan 0.000 0.518 54 L N 2.227 123.451 121.223 0.002 0.000 2.651 54 L HA -0.091 4.249 4.340 -0.000 0.000 0.236 54 L C 2.080 178.950 176.870 -0.001 0.000 1.173 54 L CA 0.574 55.415 54.840 0.001 0.000 0.843 54 L CB -0.326 41.734 42.059 0.001 0.000 0.964 54 L HN 0.360 nan 8.230 nan 0.000 0.454 55 A N -0.914 121.906 122.820 -0.001 0.000 2.081 55 A HA -0.082 4.238 4.320 -0.000 0.000 0.214 55 A C 0.870 178.453 177.584 -0.002 0.000 1.158 55 A CA -0.026 52.009 52.037 -0.002 0.000 0.724 55 A CB -0.257 18.742 19.000 -0.002 0.000 0.826 55 A HN 0.367 nan 8.150 nan 0.000 0.463 56 D N 0.723 121.122 120.400 -0.001 0.000 2.506 56 D HA -0.029 4.611 4.640 -0.000 0.000 0.234 56 D C 1.032 177.332 176.300 -0.001 0.000 1.143 56 D CA 0.812 54.812 54.000 -0.001 0.000 0.871 56 D CB 0.596 41.396 40.800 -0.000 0.000 1.190 56 D HN 0.412 nan 8.370 nan 0.000 0.459 57 D N 1.416 121.815 120.400 -0.002 0.000 2.350 57 D HA -0.142 4.498 4.640 -0.000 0.000 0.216 57 D C 1.219 177.519 176.300 -0.001 0.000 0.968 57 D CA 0.565 54.564 54.000 -0.002 0.000 0.894 57 D CB 0.150 40.948 40.800 -0.002 0.000 0.909 57 D HN 0.206 nan 8.370 nan 0.000 0.520 58 S N -0.489 115.211 115.700 -0.001 0.000 2.452 58 S HA 0.118 4.588 4.470 -0.000 0.000 0.225 58 S C 2.106 176.705 174.600 -0.001 0.000 1.057 58 S CA -0.186 58.013 58.200 -0.001 0.000 0.949 58 S CB -0.119 63.079 63.200 -0.003 0.000 0.836 58 S HN 0.223 nan 8.310 nan 0.000 0.518 59 L N 1.630 122.853 121.223 -0.000 0.000 2.109 59 L HA 0.032 4.372 4.340 -0.000 0.000 0.207 59 L C 2.671 179.543 176.870 0.003 0.000 1.086 59 L CA 1.258 56.099 54.840 0.000 0.000 0.760 59 L CB -0.631 41.429 42.059 0.001 0.000 0.910 59 L HN 0.444 nan 8.230 nan 0.000 0.437 60 M N 0.126 119.728 119.600 0.003 0.000 2.128 60 M HA -0.297 4.183 4.480 -0.000 0.000 0.253 60 M C 1.834 178.142 176.300 0.014 0.000 1.079 60 M CA 1.911 57.215 55.300 0.005 0.000 1.082 60 M CB -0.075 32.526 32.600 0.001 0.000 1.335 60 M HN 0.155 nan 8.290 nan 0.000 0.401 61 E N -0.466 119.746 120.200 0.018 0.000 2.435 61 E HA -0.022 4.328 4.350 -0.000 0.000 0.195 61 E C 1.829 178.452 176.600 0.038 0.000 1.029 61 E CA 0.963 57.387 56.400 0.040 0.000 0.865 61 E CB -0.192 29.530 29.700 0.037 0.000 0.833 61 E HN 0.588 nan 8.360 nan 0.000 0.510 62 T N 1.264 115.825 114.554 0.012 0.000 2.652 62 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 62 T C -0.869 173.821 174.700 -0.017 0.000 1.039 62 T CA 1.426 63.521 62.100 -0.009 0.000 1.153 62 T CB -1.051 67.810 68.868 -0.013 0.000 0.863 62 T HN 0.141 nan 8.240 nan 0.000 0.428 63 P HA -0.160 nan 4.420 nan 0.000 0.216 63 P C 1.194 178.502 177.300 0.013 0.000 1.154 63 P CA 1.348 64.448 63.100 0.000 0.000 0.865 63 P CB -0.046 31.667 31.700 0.022 0.000 0.789 64 H N -0.913 118.131 119.070 -0.043 0.000 2.470 64 H HA 0.087 4.643 4.556 -0.000 0.000 0.289 64 H C 1.966 177.266 175.328 -0.046 0.000 1.033 64 H CA 1.269 57.294 56.048 -0.038 0.000 1.331 64 H CB -0.089 29.658 29.762 -0.025 0.000 1.414 64 H HN -0.078 nan 8.280 nan 0.000 0.545 65 R N -0.327 120.085 120.500 -0.146 0.000 2.062 65 R HA -0.023 4.317 4.340 -0.000 0.000 0.229 65 R C 2.311 178.493 176.300 -0.197 0.000 1.128 65 R CA 1.493 57.483 56.100 -0.183 0.000 0.960 65 R CB -0.099 30.148 30.300 -0.088 0.000 0.855 65 R HN 0.350 nan 8.270 nan 0.000 0.432 66 I N 0.694 121.150 120.570 -0.190 0.000 2.142 66 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 66 I C 2.651 178.551 176.117 -0.362 0.000 1.078 66 I CA 1.312 62.441 61.300 -0.285 0.000 1.343 66 I CB -0.620 37.186 38.000 -0.323 0.000 1.046 66 I HN 0.192 nan 8.210 nan 0.000 0.405 67 A N 0.766 123.416 122.820 -0.283 0.000 1.927 67 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 67 A C 2.406 179.920 177.584 -0.117 0.000 1.185 67 A CA 2.225 54.155 52.037 -0.179 0.000 0.639 67 A CB -0.659 18.296 19.000 -0.075 0.000 0.820 67 A HN 0.379 nan 8.150 nan 0.000 0.451 68 K N -1.094 119.181 120.400 -0.208 0.000 2.097 68 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 68 K C 2.169 178.720 176.600 -0.081 0.000 1.050 68 K CA 1.502 57.689 56.287 -0.166 0.000 0.938 68 K CB -0.229 32.106 32.500 -0.276 0.000 0.718 68 K HN 0.612 nan 8.250 nan 0.000 0.442 69 M N -0.114 119.434 119.600 -0.086 0.000 2.086 69 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 69 M C 1.515 177.830 176.300 0.026 0.000 1.067 69 M CA 1.587 56.856 55.300 -0.051 0.000 1.116 69 M CB -0.209 32.357 32.600 -0.057 0.000 1.348 69 M HN 0.071 nan 8.290 nan 0.000 0.407 70 Y N 0.552 120.783 120.300 -0.115 0.000 2.014 70 Y HA -0.233 4.317 4.550 -0.000 0.000 0.270 70 Y C 2.632 178.580 175.900 0.081 0.000 1.145 70 Y CA 1.719 59.813 58.100 -0.010 0.000 1.106 70 Y CB -1.572 37.035 38.460 0.245 0.000 0.968 70 Y HN 0.059 nan 8.280 nan 0.000 0.484 71 V N 0.392 120.463 119.914 0.263 0.000 2.287 71 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 71 V C 1.785 177.920 176.094 0.068 0.000 1.053 71 V CA 2.383 64.775 62.300 0.154 0.000 1.027 71 V CB -0.542 31.350 31.823 0.114 0.000 0.646 71 V HN 0.366 nan 8.190 nan 0.000 0.447 72 D N -1.643 118.772 120.400 0.026 0.000 2.346 72 D HA 0.047 4.687 4.640 -0.000 0.000 0.206 72 D C 1.795 178.070 176.300 -0.042 0.000 1.001 72 D CA 0.513 54.508 54.000 -0.009 0.000 0.871 72 D CB 0.603 41.393 40.800 -0.017 0.000 0.943 72 D HN 0.591 nan 8.370 nan 0.000 0.518 73 E N 0.099 120.257 120.200 -0.070 0.000 2.872 73 E HA 0.149 4.499 4.350 -0.000 0.000 0.221 73 E C 2.004 178.492 176.600 -0.187 0.000 1.119 73 E CA -0.236 56.095 56.400 -0.115 0.000 1.048 73 E CB 0.155 29.787 29.700 -0.114 0.000 2.574 73 E HN 0.039 nan 8.360 nan 0.000 0.568 74 I N -0.648 119.743 120.570 -0.300 0.000 2.800 74 I HA -0.101 4.069 4.170 -0.000 0.000 0.266 74 I C 0.731 176.493 176.117 -0.591 0.000 1.249 74 I CA 1.356 62.365 61.300 -0.486 0.000 1.458 74 I CB -0.040 37.570 38.000 -0.650 0.000 1.093 74 I HN 0.011 nan 8.210 nan 0.000 0.466 75 F N 0.952 120.790 119.950 -0.186 0.000 2.781 75 F HA 0.246 4.773 4.527 -0.000 0.000 0.322 75 F C 2.182 177.845 175.800 -0.228 0.000 1.108 75 F CA -0.399 57.459 58.000 -0.236 0.000 1.179 75 F CB -0.441 38.419 39.000 -0.233 0.000 1.072 75 F HN 0.064 nan 8.300 nan 0.000 0.545 76 S N -0.791 114.863 115.700 -0.076 0.000 2.571 76 S HA -0.082 4.388 4.470 -0.000 0.000 0.245 76 S C 2.125 176.561 174.600 -0.274 0.000 0.976 76 S CA 0.973 59.104 58.200 -0.115 0.000 0.954 76 S CB -0.721 62.427 63.200 -0.087 0.000 0.756 76 S HN 0.380 nan 8.310 nan 0.000 0.535 77 G N 0.880 109.388 108.800 -0.486 0.000 2.880 77 G HA2 0.251 4.211 3.960 -0.000 0.000 0.209 77 G HA3 0.251 4.211 3.960 -0.000 0.000 0.209 77 G C 1.052 175.421 174.900 -0.885 0.000 1.157 77 G CA -0.173 44.229 45.100 -1.162 0.000 0.779 77 G HN 0.535 nan 8.290 nan 0.000 0.539 78 L N 0.016 120.996 121.223 -0.405 0.000 2.478 78 L HA 0.154 4.494 4.340 -0.000 0.000 0.223 78 L C 0.446 177.211 176.870 -0.175 0.000 1.140 78 L CA 0.223 54.915 54.840 -0.247 0.000 0.842 78 L CB 0.242 42.218 42.059 -0.138 0.000 0.953 78 L HN 0.040 nan 8.230 nan 0.000 0.452 79 D N -1.143 119.162 120.400 -0.157 0.000 2.427 79 D HA 0.053 4.693 4.640 -0.000 0.000 0.226 79 D C 0.474 176.814 176.300 0.066 0.000 1.076 79 D CA -0.540 53.449 54.000 -0.019 0.000 0.849 79 D CB 0.846 41.653 40.800 0.012 0.000 1.052 79 D HN 0.014 nan 8.370 nan 0.000 0.515 80 Y N 2.072 122.462 120.300 0.149 0.000 2.716 80 Y HA -0.072 4.478 4.550 -0.000 0.000 0.302 80 Y C 2.218 178.189 175.900 0.118 0.000 1.160 80 Y CA 0.774 58.982 58.100 0.181 0.000 1.362 80 Y CB 0.036 38.490 38.460 -0.010 0.000 0.988 80 Y HN 0.580 nan 8.280 nan 0.000 0.546 81 A N -0.287 122.651 122.820 0.196 0.000 2.168 81 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 81 A C 1.689 179.354 177.584 0.135 0.000 1.152 81 A CA 0.991 53.108 52.037 0.133 0.000 0.716 81 A CB -0.223 18.831 19.000 0.090 0.000 0.794 81 A HN 0.362 nan 8.150 nan 0.000 0.465 82 N N -1.051 117.764 118.700 0.190 0.000 2.270 82 N HA 0.106 4.846 4.740 -0.000 0.000 0.198 82 N C -0.363 175.237 175.510 0.149 0.000 1.117 82 N CA -0.192 52.968 53.050 0.185 0.000 0.845 82 N CB -0.012 38.599 38.487 0.208 0.000 0.980 82 N HN 0.442 nan 8.380 nan 0.000 0.486 83 F N 4.408 124.263 119.950 -0.159 0.000 2.608 83 F HA 0.083 4.610 4.527 -0.000 0.000 0.380 83 F C -1.476 174.163 175.800 -0.270 0.000 1.083 83 F CA -1.668 55.999 58.000 -0.555 0.000 1.266 83 F CB 0.359 39.094 39.000 -0.443 0.000 1.076 83 F HN 0.018 nan 8.300 nan 0.000 0.574 84 P HA -0.024 nan 4.420 nan 0.000 0.267 84 P C -1.391 175.792 177.300 -0.195 0.000 1.200 84 P CA -0.085 62.775 63.100 -0.401 0.000 0.772 84 P CB 0.379 31.787 31.700 -0.487 0.000 0.855 85 K N 2.970 123.324 120.400 -0.077 0.000 2.338 85 K HA 0.247 4.567 4.320 -0.000 0.000 0.290 85 K C 0.346 176.938 176.600 -0.013 0.000 1.069 85 K CA -0.452 55.832 56.287 -0.005 0.000 0.941 85 K CB 0.125 32.623 32.500 -0.003 0.000 1.023 85 K HN 0.343 nan 8.250 nan 0.000 0.477 86 I N 3.069 123.657 120.570 0.030 0.000 2.519 86 I HA 0.071 4.241 4.170 -0.000 0.000 0.287 86 I C 0.923 177.052 176.117 0.020 0.000 1.047 86 I CA -0.067 61.248 61.300 0.024 0.000 1.381 86 I CB 0.773 38.818 38.000 0.076 0.000 1.417 86 I HN 0.621 nan 8.210 nan 0.000 0.540 87 T N 5.303 119.863 114.554 0.010 0.000 2.881 87 T HA 0.770 5.120 4.350 -0.000 0.000 0.290 87 T C -0.767 173.943 174.700 0.016 0.000 1.000 87 T CA -0.764 61.343 62.100 0.013 0.000 0.978 87 T CB 1.390 70.264 68.868 0.009 0.000 0.997 87 T HN 0.350 nan 8.240 nan 0.000 0.443 88 L N 4.200 125.436 121.223 0.021 0.000 2.362 88 L HA 0.737 5.077 4.340 -0.000 0.000 0.271 88 L C -0.116 176.773 176.870 0.031 0.000 1.002 88 L CA -1.426 53.431 54.840 0.028 0.000 0.818 88 L CB 2.051 44.127 42.059 0.028 0.000 1.298 88 L HN 0.776 nan 8.230 nan 0.000 0.420 89 I N -1.746 118.848 120.570 0.040 0.000 2.693 89 I HA 0.526 4.696 4.170 -0.000 0.000 0.303 89 I C -0.277 175.865 176.117 0.043 0.000 1.025 89 I CA -0.731 60.592 61.300 0.037 0.000 1.086 89 I CB 2.048 40.071 38.000 0.037 0.000 1.268 89 I HN 0.670 nan 8.210 nan 0.000 0.440 90 E N 3.434 123.654 120.200 0.035 0.000 2.344 90 E HA -0.036 4.314 4.350 -0.000 0.000 0.270 90 E C -0.154 176.469 176.600 0.038 0.000 1.021 90 E CA -0.320 56.101 56.400 0.034 0.000 0.887 90 E CB 0.640 30.355 29.700 0.026 0.000 0.997 90 E HN 0.654 nan 8.360 nan 0.000 0.429 91 N N 4.394 123.120 118.700 0.043 0.000 3.127 91 N HA -0.041 4.699 4.740 -0.000 0.000 0.317 91 N C 0.253 175.779 175.510 0.027 0.000 1.242 91 N CA 0.349 53.423 53.050 0.041 0.000 1.203 91 N CB 0.031 38.546 38.487 0.048 0.000 1.462 91 N HN 0.443 nan 8.380 nan 0.000 0.546 92 K N 0.282 120.696 120.400 0.024 0.000 2.097 92 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 92 K C 1.311 177.919 176.600 0.014 0.000 1.050 92 K CA 1.156 57.454 56.287 0.017 0.000 0.938 92 K CB 0.067 32.577 32.500 0.016 0.000 0.718 92 K HN 0.337 nan 8.250 nan 0.000 0.442 93 M N 1.088 120.697 119.600 0.015 0.000 2.539 93 M HA -0.082 4.398 4.480 -0.000 0.000 0.261 93 M C -0.116 176.187 176.300 0.005 0.000 1.069 93 M CA 1.177 56.483 55.300 0.010 0.000 1.081 93 M CB -0.548 32.058 32.600 0.010 0.000 1.412 93 M HN -0.012 nan 8.290 nan 0.000 0.482 94 K N -0.721 119.683 120.400 0.007 0.000 3.150 94 K HA -0.131 4.189 4.320 -0.000 0.000 0.267 94 K C -0.856 175.741 176.600 -0.005 0.000 1.028 94 K CA -0.087 56.202 56.287 0.003 0.000 0.753 94 K CB -2.598 29.903 32.500 0.001 0.000 1.288 94 K HN 0.207 nan 8.250 nan 0.000 0.473 95 V N 2.138 122.047 119.914 -0.008 0.000 2.585 95 V HA 0.001 4.121 4.120 -0.000 0.000 0.296 95 V C 1.333 177.407 176.094 -0.033 0.000 1.035 95 V CA 0.854 63.139 62.300 -0.025 0.000 1.084 95 V CB 0.955 32.754 31.823 -0.041 0.000 0.953 95 V HN 0.532 nan 8.190 nan 0.000 0.483 96 D N 1.809 122.186 120.400 -0.037 0.000 2.594 96 D HA 0.144 4.784 4.640 -0.000 0.000 0.256 96 D C 0.130 176.399 176.300 -0.051 0.000 1.393 96 D CA -0.275 53.701 54.000 -0.040 0.000 0.797 96 D CB 0.739 41.522 40.800 -0.029 0.000 1.110 96 D HN 0.435 nan 8.370 nan 0.000 0.495 97 E N 0.881 121.048 120.200 -0.055 0.000 2.281 97 E HA 0.356 4.707 4.350 -0.000 0.000 0.262 97 E C 0.529 177.094 176.600 -0.059 0.000 0.933 97 E CA -0.787 55.585 56.400 -0.046 0.000 0.809 97 E CB 2.241 31.927 29.700 -0.024 0.000 1.242 97 E HN 0.257 nan 8.360 nan 0.000 0.418 98 M N -0.534 119.061 119.600 -0.008 0.000 2.240 98 M HA 0.378 4.858 4.480 -0.000 0.000 0.333 98 M C -0.474 175.819 176.300 -0.011 0.000 1.110 98 M CA -0.440 54.879 55.300 0.033 0.000 1.173 98 M CB 0.440 33.208 32.600 0.281 0.000 1.458 98 M HN -0.041 nan 8.290 nan 0.000 0.458 99 V N 2.452 122.301 119.914 -0.110 0.000 2.417 99 V HA 0.455 4.575 4.120 -0.000 0.000 0.291 99 V C -0.194 175.949 176.094 0.082 0.000 1.024 99 V CA -0.470 61.789 62.300 -0.068 0.000 0.861 99 V CB 1.691 33.390 31.823 -0.207 0.000 0.985 99 V HN 1.023 nan 8.190 nan 0.000 0.436 100 T N 4.108 118.731 114.554 0.115 0.000 2.792 100 T HA 0.533 4.883 4.350 -0.000 0.000 0.280 100 T C -0.409 174.369 174.700 0.130 0.000 0.990 100 T CA -0.449 61.745 62.100 0.158 0.000 0.960 100 T CB 1.649 70.613 68.868 0.160 0.000 0.939 100 T HN 0.307 nan 8.240 nan 0.000 0.439 101 V N 5.362 125.362 119.914 0.144 0.000 2.350 101 V HA 0.469 4.589 4.120 -0.000 0.000 0.276 101 V C 0.467 176.622 176.094 0.102 0.000 1.028 101 V CA -0.865 61.499 62.300 0.107 0.000 0.860 101 V CB 0.594 32.479 31.823 0.103 0.000 0.990 101 V HN 0.808 nan 8.190 nan 0.000 0.453 102 R N 2.849 123.401 120.500 0.088 0.000 2.732 102 R HA 0.556 4.896 4.340 -0.000 0.000 0.278 102 R C -0.700 175.643 176.300 0.071 0.000 0.976 102 R CA -0.713 55.450 56.100 0.105 0.000 0.963 102 R CB 1.160 31.571 30.300 0.186 0.000 1.150 102 R HN 0.624 nan 8.270 nan 0.000 0.478 103 D N 1.342 121.780 120.400 0.064 0.000 2.705 103 D HA -0.147 4.493 4.640 -0.000 0.000 0.240 103 D C -0.359 175.951 176.300 0.017 0.000 1.137 103 D CA 0.899 54.918 54.000 0.031 0.000 0.677 103 D CB -0.715 40.102 40.800 0.027 0.000 1.049 103 D HN 0.520 nan 8.370 nan 0.000 0.427 104 I N 0.937 121.521 120.570 0.022 0.000 2.496 104 I HA -0.013 4.157 4.170 -0.000 0.000 0.285 104 I C 1.331 177.450 176.117 0.003 0.000 1.080 104 I CA 0.100 61.410 61.300 0.017 0.000 1.404 104 I CB 0.828 38.845 38.000 0.028 0.000 1.403 104 I HN -0.165 nan 8.210 nan 0.000 0.539 105 T N 7.826 122.377 114.554 -0.005 0.000 2.902 105 T HA 0.268 4.618 4.350 -0.000 0.000 0.301 105 T C -0.251 174.441 174.700 -0.013 0.000 1.012 105 T CA 0.080 62.171 62.100 -0.015 0.000 1.151 105 T CB 0.317 69.174 68.868 -0.019 0.000 0.946 105 T HN 0.366 nan 8.240 nan 0.000 0.542 106 L N 4.356 125.567 121.223 -0.019 0.000 2.491 106 L HA 0.521 4.861 4.340 -0.000 0.000 0.267 106 L C -0.301 176.549 176.870 -0.034 0.000 0.971 106 L CA -0.469 54.359 54.840 -0.020 0.000 0.857 106 L CB 1.539 43.592 42.059 -0.010 0.000 1.226 106 L HN 0.757 nan 8.230 nan 0.000 0.408 107 T N 0.684 115.213 114.554 -0.042 0.000 2.829 107 T HA 0.792 5.142 4.350 -0.000 0.000 0.280 107 T C -0.375 174.286 174.700 -0.066 0.000 0.999 107 T CA -0.584 61.485 62.100 -0.052 0.000 0.983 107 T CB 1.944 70.778 68.868 -0.058 0.000 0.968 107 T HN 0.536 nan 8.240 nan 0.000 0.446 108 S N 0.911 116.570 115.700 -0.069 0.000 2.790 108 S HA 0.817 5.287 4.470 -0.000 0.000 0.292 108 S C -1.402 173.156 174.600 -0.069 0.000 1.197 108 S CA -0.725 57.431 58.200 -0.073 0.000 0.851 108 S CB 1.461 64.631 63.200 -0.049 0.000 1.217 108 S HN 0.984 nan 8.310 nan 0.000 0.526 109 T N 1.400 115.921 114.554 -0.056 0.000 2.886 109 T HA 0.454 4.804 4.350 -0.000 0.000 0.292 109 T C -0.078 174.625 174.700 0.005 0.000 1.012 109 T CA -0.592 61.485 62.100 -0.038 0.000 0.982 109 T CB 0.474 69.279 68.868 -0.105 0.000 1.018 109 T HN 1.007 nan 8.240 nan 0.000 0.451 110 C N 2.796 122.153 119.300 0.095 0.000 2.637 110 C HA 0.359 4.819 4.460 -0.000 0.000 0.418 110 C C 1.780 176.824 174.990 0.089 0.000 1.319 110 C CA -0.469 58.621 59.018 0.119 0.000 1.949 110 C CB -0.569 27.339 27.740 0.280 0.000 2.639 110 C HN 1.087 nan 8.230 nan 0.000 0.594 111 E N 1.069 121.237 120.200 -0.052 0.000 2.418 111 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 111 E C 1.083 177.777 176.600 0.156 0.000 1.026 111 E CA 1.103 57.534 56.400 0.052 0.000 0.862 111 E CB -0.435 29.241 29.700 -0.042 0.000 0.799 111 E HN 0.978 nan 8.360 nan 0.000 0.518 112 H N -0.201 118.903 119.070 0.058 0.000 2.535 112 H HA 0.113 4.669 4.556 -0.000 0.000 0.273 112 H C 0.748 175.685 175.328 -0.653 0.000 0.983 112 H CA 1.038 56.929 56.048 -0.262 0.000 1.238 112 H CB 0.250 29.837 29.762 -0.292 0.000 1.412 112 H HN 0.409 nan 8.280 nan 0.000 0.562 113 H N -2.282 116.974 119.070 0.312 0.000 3.726 113 H HA 0.036 4.592 4.556 -0.000 0.000 0.262 113 H C -0.405 175.165 175.328 0.404 0.000 1.181 113 H CA -0.199 56.005 56.048 0.259 0.000 1.143 113 H CB 0.621 30.503 29.762 0.199 0.000 1.627 113 H HN 0.090 nan 8.280 nan 0.000 0.750 114 F N 1.614 121.676 119.950 0.187 0.000 2.985 114 F HA -0.193 4.334 4.527 -0.000 0.000 0.303 114 F C -0.400 175.506 175.800 0.176 0.000 0.976 114 F CA 0.028 58.131 58.000 0.172 0.000 1.013 114 F CB -1.879 37.213 39.000 0.154 0.000 1.060 114 F HN -0.060 nan 8.300 nan 0.000 0.780 115 V N -0.512 119.566 119.914 0.272 0.000 2.914 115 V HA 0.488 4.608 4.120 -0.000 0.000 0.314 115 V C 0.582 176.752 176.094 0.126 0.000 1.084 115 V CA -0.998 61.415 62.300 0.187 0.000 0.963 115 V CB 2.358 34.299 31.823 0.196 0.000 1.025 115 V HN 0.215 nan 8.190 nan 0.000 0.432 116 T N 4.474 119.081 114.554 0.087 0.000 2.905 116 T HA 0.272 4.622 4.350 -0.000 0.000 0.299 116 T C -0.195 174.596 174.700 0.151 0.000 1.024 116 T CA 0.751 62.894 62.100 0.072 0.000 1.151 116 T CB -0.193 68.669 68.868 -0.009 0.000 0.987 116 T HN 0.357 nan 8.240 nan 0.000 0.535 117 I N 2.824 123.414 120.570 0.033 0.000 2.436 117 I HA 0.314 4.484 4.170 -0.000 0.000 0.289 117 I C -0.485 175.600 176.117 -0.053 0.000 1.010 117 I CA -0.723 60.523 61.300 -0.090 0.000 1.098 117 I CB 1.887 39.769 38.000 -0.198 0.000 1.266 117 I HN 0.535 nan 8.210 nan 0.000 0.434 118 D N 4.905 125.276 120.400 -0.048 0.000 2.481 118 D HA 0.709 5.349 4.640 -0.000 0.000 0.246 118 D C -0.320 175.941 176.300 -0.065 0.000 1.109 118 D CA -0.046 53.946 54.000 -0.013 0.000 0.845 118 D CB 1.725 42.583 40.800 0.097 0.000 1.160 118 D HN 0.699 nan 8.370 nan 0.000 0.534 119 G N 1.975 110.740 108.800 -0.059 0.000 2.815 119 G HA2 0.610 4.570 3.960 -0.000 0.000 0.305 119 G HA3 0.610 4.570 3.960 -0.000 0.000 0.305 119 G C -1.350 173.526 174.900 -0.040 0.000 1.277 119 G CA -0.720 44.345 45.100 -0.058 0.000 0.795 119 G HN 0.311 nan 8.290 nan 0.000 0.528 120 K N -0.781 119.600 120.400 -0.032 0.000 2.468 120 K HA 0.746 5.066 4.320 -0.000 0.000 0.252 120 K C -0.681 175.917 176.600 -0.002 0.000 0.932 120 K CA -0.220 56.055 56.287 -0.020 0.000 0.794 120 K CB 2.290 34.771 32.500 -0.031 0.000 1.241 120 K HN 0.854 nan 8.250 nan 0.000 0.428 121 A N 1.562 124.390 122.820 0.012 0.000 2.350 121 A HA 0.767 5.087 4.320 -0.000 0.000 0.324 121 A C -0.949 176.663 177.584 0.046 0.000 1.118 121 A CA -0.543 51.513 52.037 0.031 0.000 0.783 121 A CB 1.337 20.359 19.000 0.037 0.000 1.236 121 A HN 0.549 nan 8.150 nan 0.000 0.457 122 T N 1.364 115.959 114.554 0.067 0.000 2.841 122 T HA 0.573 4.923 4.350 -0.000 0.000 0.285 122 T C -0.908 173.891 174.700 0.166 0.000 0.991 122 T CA -0.289 61.868 62.100 0.094 0.000 0.966 122 T CB 1.246 70.135 68.868 0.037 0.000 0.962 122 T HN 0.514 nan 8.240 nan 0.000 0.438 123 V N 2.229 122.240 119.914 0.162 0.000 2.656 123 V HA 0.929 5.049 4.120 -0.000 0.000 0.307 123 V C -0.455 175.750 176.094 0.185 0.000 1.051 123 V CA -0.736 61.649 62.300 0.141 0.000 0.893 123 V CB 1.836 33.710 31.823 0.085 0.000 0.999 123 V HN 1.101 nan 8.190 nan 0.000 0.426 124 A N 4.195 127.076 122.820 0.101 0.000 2.515 124 A HA 1.015 5.335 4.320 -0.000 0.000 0.298 124 A C -1.573 176.106 177.584 0.157 0.000 1.059 124 A CA -0.551 51.578 52.037 0.152 0.000 0.698 124 A CB 1.996 21.128 19.000 0.220 0.000 1.289 124 A HN 1.516 nan 8.150 nan 0.000 0.404 125 Y N -0.922 119.457 120.300 0.132 0.000 2.609 125 Y HA 0.775 5.325 4.550 0.000 0.000 0.336 125 Y C -1.568 174.473 175.900 0.235 0.000 1.129 125 Y CA -1.717 56.508 58.100 0.208 0.000 1.040 125 Y CB 0.943 39.465 38.460 0.104 0.000 1.310 125 Y HN 0.504 nan 8.280 nan 0.000 0.460 126 I N 3.819 124.472 120.570 0.137 0.000 2.359 126 I HA 0.383 4.553 4.170 -0.000 0.000 0.284 126 I C -2.528 173.593 176.117 0.006 0.000 1.018 126 I CA -2.175 59.090 61.300 -0.059 0.000 1.173 126 I CB 1.489 39.473 38.000 -0.026 0.000 1.326 126 I HN 0.383 nan 8.210 nan 0.000 0.462 127 P HA 0.031 nan 4.420 nan 0.000 0.262 127 P C -0.022 177.335 177.300 0.095 0.000 1.182 127 P CA 0.088 63.256 63.100 0.114 0.000 0.761 127 P CB 1.138 32.861 31.700 0.037 0.000 0.795 128 K N 2.642 123.120 120.400 0.129 0.000 2.878 128 K HA 0.030 4.350 4.320 -0.000 0.000 0.204 128 K C 0.876 177.514 176.600 0.063 0.000 1.093 128 K CA 0.327 56.660 56.287 0.076 0.000 1.250 128 K CB -0.111 32.432 32.500 0.073 0.000 1.692 128 K HN 0.228 nan 8.250 nan 0.000 0.470 129 D N 0.261 120.698 120.400 0.062 0.000 2.271 129 D HA 0.031 4.671 4.640 -0.000 0.000 0.206 129 D C 0.134 176.470 176.300 0.059 0.000 0.967 129 D CA 0.421 54.451 54.000 0.049 0.000 0.867 129 D CB 0.509 41.331 40.800 0.037 0.000 0.960 129 D HN 0.189 nan 8.370 nan 0.000 0.509 130 S N -0.154 115.594 115.700 0.081 0.000 2.600 130 S HA 0.624 5.094 4.470 -0.000 0.000 0.300 130 S C -0.321 174.368 174.600 0.148 0.000 1.087 130 S CA -0.894 57.359 58.200 0.088 0.000 0.965 130 S CB 2.904 66.141 63.200 0.062 0.000 1.089 130 S HN -0.152 nan 8.310 nan 0.000 0.496 131 V N 2.263 122.260 119.914 0.137 0.000 2.349 131 V HA 0.382 4.502 4.120 -0.000 0.000 0.284 131 V C -0.094 176.082 176.094 0.137 0.000 1.014 131 V CA -0.619 61.802 62.300 0.202 0.000 0.826 131 V CB 1.087 32.999 31.823 0.148 0.000 1.009 131 V HN 0.924 nan 8.190 nan 0.000 0.431 132 I N 3.555 124.186 120.570 0.102 0.000 2.696 132 I HA 0.436 4.606 4.170 -0.000 0.000 0.284 132 I C 1.246 177.393 176.117 0.049 0.000 1.129 132 I CA 0.271 61.579 61.300 0.013 0.000 1.410 132 I CB 0.960 38.891 38.000 -0.116 0.000 1.399 132 I HN 0.726 nan 8.210 nan 0.000 0.579 133 G N 6.207 115.022 108.800 0.026 0.000 2.432 133 G HA2 0.126 4.086 3.960 -0.000 0.000 0.239 133 G HA3 0.126 4.086 3.960 -0.000 0.000 0.239 133 G C 0.775 175.694 174.900 0.032 0.000 1.291 133 G CA -0.438 44.681 45.100 0.031 0.000 0.863 133 G HN 0.796 nan 8.290 nan 0.000 0.560 134 L N 2.094 123.345 121.223 0.048 0.000 1.970 134 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 134 L C 3.295 180.181 176.870 0.027 0.000 1.071 134 L CA 2.083 56.955 54.840 0.053 0.000 0.751 134 L CB -0.589 41.502 42.059 0.054 0.000 0.889 134 L HN 0.750 nan 8.230 nan 0.000 0.432 135 S N -0.620 115.088 115.700 0.013 0.000 2.440 135 S HA -0.196 4.274 4.470 -0.000 0.000 0.240 135 S C 1.869 176.458 174.600 -0.018 0.000 1.014 135 S CA 0.941 59.140 58.200 -0.002 0.000 0.980 135 S CB -0.326 62.870 63.200 -0.007 0.000 0.775 135 S HN 0.303 nan 8.310 nan 0.000 0.499 136 K N 1.512 121.898 120.400 -0.023 0.000 2.097 136 K HA 0.162 4.482 4.320 -0.000 0.000 0.205 136 K C 1.997 178.566 176.600 -0.051 0.000 1.050 136 K CA 1.069 57.326 56.287 -0.051 0.000 0.938 136 K CB -0.781 31.689 32.500 -0.049 0.000 0.718 136 K HN 0.523 nan 8.250 nan 0.000 0.442 137 I N 1.700 122.255 120.570 -0.025 0.000 2.315 137 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 137 I C 1.978 178.099 176.117 0.007 0.000 1.117 137 I CA 0.926 62.221 61.300 -0.008 0.000 1.404 137 I CB -0.307 37.702 38.000 0.014 0.000 1.071 137 I HN 0.209 nan 8.210 nan 0.000 0.419 138 N N 1.091 119.792 118.700 0.002 0.000 2.058 138 N HA -0.155 4.585 4.740 -0.000 0.000 0.191 138 N C 1.953 177.458 175.510 -0.009 0.000 1.037 138 N CA 1.278 54.331 53.050 0.004 0.000 0.848 138 N CB -0.253 38.233 38.487 -0.001 0.000 1.021 138 N HN 0.402 nan 8.380 nan 0.000 0.422 139 R N 0.881 121.358 120.500 -0.039 0.000 2.091 139 R HA -0.034 4.306 4.340 -0.000 0.000 0.238 139 R C 2.330 178.577 176.300 -0.089 0.000 1.136 139 R CA 0.937 56.992 56.100 -0.074 0.000 0.959 139 R CB -0.459 29.768 30.300 -0.122 0.000 0.856 139 R HN 0.269 nan 8.270 nan 0.000 0.437 140 I N 0.466 120.981 120.570 -0.091 0.000 2.315 140 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 140 I C 2.256 178.488 176.117 0.193 0.000 1.117 140 I CA 0.967 62.249 61.300 -0.031 0.000 1.404 140 I CB -0.119 37.899 38.000 0.030 0.000 1.071 140 I HN -0.036 nan 8.210 nan 0.000 0.419 141 V N 0.026 120.018 119.914 0.130 0.000 2.307 141 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 141 V C 2.466 178.637 176.094 0.128 0.000 1.045 141 V CA 1.536 63.928 62.300 0.154 0.000 1.024 141 V CB -0.628 31.244 31.823 0.082 0.000 0.651 141 V HN 0.407 nan 8.190 nan 0.000 0.449 142 Q N -0.900 118.935 119.800 0.059 0.000 2.124 142 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 142 Q C 2.068 178.068 176.000 0.000 0.000 0.977 142 Q CA 1.779 57.592 55.803 0.016 0.000 0.850 142 Q CB -0.572 28.157 28.738 -0.014 0.000 0.901 142 Q HN 0.672 nan 8.270 nan 0.000 0.429 143 F N 0.444 120.297 119.950 -0.161 0.000 2.043 143 F HA -0.255 4.272 4.527 -0.000 0.000 0.297 143 F C 1.778 177.402 175.800 -0.293 0.000 1.121 143 F CA 1.492 59.312 58.000 -0.300 0.000 1.199 143 F CB -0.466 38.224 39.000 -0.518 0.000 0.968 143 F HN -0.015 nan 8.300 nan 0.000 0.478 144 F N 0.258 120.256 119.950 0.081 0.000 2.451 144 F HA 0.004 4.531 4.527 -0.000 0.000 0.299 144 F C 2.343 178.087 175.800 -0.093 0.000 1.101 144 F CA 0.823 58.811 58.000 -0.021 0.000 1.436 144 F CB -1.143 37.940 39.000 0.137 0.000 1.074 144 F HN 0.102 nan 8.300 nan 0.000 0.553 145 A N -1.153 121.692 122.820 0.042 0.000 2.021 145 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 145 A C 1.395 178.931 177.584 -0.079 0.000 1.163 145 A CA 0.346 52.381 52.037 -0.003 0.000 0.676 145 A CB -0.233 18.766 19.000 -0.002 0.000 0.818 145 A HN 0.096 nan 8.150 nan 0.000 0.453 146 Q N 1.314 121.019 119.800 -0.159 0.000 3.184 146 Q HA 0.312 4.652 4.340 -0.000 0.000 0.288 146 Q C -0.625 175.284 176.000 -0.152 0.000 1.412 146 Q CA 0.502 56.193 55.803 -0.185 0.000 0.991 146 Q CB -0.408 28.188 28.738 -0.236 0.000 1.688 146 Q HN 0.536 nan 8.270 nan 0.000 0.554 147 R N 0.373 120.855 120.500 -0.030 0.000 2.690 147 R HA 0.410 4.750 4.340 -0.000 0.000 0.269 147 R C -2.930 173.368 176.300 -0.003 0.000 1.037 147 R CA -1.969 54.129 56.100 -0.005 0.000 0.877 147 R CB 1.569 31.813 30.300 -0.094 0.000 1.255 147 R HN 0.057 nan 8.270 nan 0.000 0.467 148 P HA 0.134 nan 4.420 nan 0.000 0.276 148 P C -0.931 176.303 177.300 -0.110 0.000 1.235 148 P CA -0.146 62.807 63.100 -0.245 0.000 0.772 148 P CB 0.889 32.336 31.700 -0.422 0.000 0.871 149 Q N 1.019 120.777 119.800 -0.070 0.000 2.587 149 Q HA 0.638 4.978 4.340 -0.000 0.000 0.293 149 Q C -1.340 174.620 176.000 -0.066 0.000 1.083 149 Q CA -0.915 54.864 55.803 -0.040 0.000 0.792 149 Q CB 2.645 31.382 28.738 -0.001 0.000 1.484 149 Q HN 0.122 nan 8.270 nan 0.000 0.446 150 V N 1.583 121.472 119.914 -0.042 0.000 2.577 150 V HA 0.118 4.238 4.120 -0.000 0.000 0.303 150 V C 1.041 177.149 176.094 0.024 0.000 1.042 150 V CA -0.081 62.187 62.300 -0.054 0.000 0.872 150 V CB 1.891 33.679 31.823 -0.058 0.000 0.998 150 V HN 0.789 nan 8.190 nan 0.000 0.423 151 Q N 2.580 122.430 119.800 0.082 0.000 2.096 151 Q HA -0.278 4.062 4.340 -0.000 0.000 0.208 151 Q C 1.529 177.559 176.000 0.050 0.000 0.993 151 Q CA 2.780 58.642 55.803 0.097 0.000 0.862 151 Q CB 0.251 29.092 28.738 0.171 0.000 0.915 151 Q HN 0.908 nan 8.270 nan 0.000 0.416 152 E N -0.156 120.065 120.200 0.035 0.000 2.097 152 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 152 E C 1.853 178.459 176.600 0.010 0.000 1.000 152 E CA 1.426 57.839 56.400 0.022 0.000 0.804 152 E CB -0.178 29.534 29.700 0.020 0.000 0.740 152 E HN 0.245 nan 8.360 nan 0.000 0.454 153 R N 0.094 120.601 120.500 0.010 0.000 2.075 153 R HA -0.057 4.283 4.340 -0.000 0.000 0.226 153 R C 2.246 178.540 176.300 -0.011 0.000 1.114 153 R CA 0.720 56.821 56.100 0.001 0.000 0.972 153 R CB -0.282 30.025 30.300 0.012 0.000 0.869 153 R HN 0.214 nan 8.270 nan 0.000 0.437 154 L N 1.116 122.343 121.223 0.008 0.000 2.043 154 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 154 L C 1.805 178.663 176.870 -0.021 0.000 1.075 154 L CA 2.154 57.002 54.840 0.014 0.000 0.752 154 L CB -0.841 41.242 42.059 0.039 0.000 0.891 154 L HN 0.166 nan 8.230 nan 0.000 0.432 155 T N -0.525 114.021 114.554 -0.013 0.000 2.595 155 T HA -0.210 4.140 4.350 -0.000 0.000 0.264 155 T C 1.787 176.447 174.700 -0.066 0.000 1.058 155 T CA 1.698 63.784 62.100 -0.023 0.000 1.166 155 T CB -0.324 68.541 68.868 -0.004 0.000 0.863 155 T HN 0.450 nan 8.240 nan 0.000 0.415 156 Q N 1.028 120.789 119.800 -0.065 0.000 2.197 156 Q HA -0.186 4.154 4.340 -0.000 0.000 0.207 156 Q C 2.437 178.346 176.000 -0.151 0.000 0.984 156 Q CA 1.448 57.200 55.803 -0.085 0.000 0.869 156 Q CB -0.347 28.357 28.738 -0.057 0.000 0.906 156 Q HN 0.687 nan 8.270 nan 0.000 0.426 157 Q N 0.107 119.768 119.800 -0.232 0.000 2.046 157 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 157 Q C 2.269 177.903 176.000 -0.610 0.000 0.975 157 Q CA 0.920 56.442 55.803 -0.468 0.000 0.836 157 Q CB -0.150 28.197 28.738 -0.652 0.000 0.896 157 Q HN 0.389 nan 8.270 nan 0.000 0.428 158 I N 0.747 121.044 120.570 -0.455 0.000 2.208 158 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 158 I C 2.356 178.393 176.117 -0.133 0.000 1.097 158 I CA 0.759 61.922 61.300 -0.227 0.000 1.363 158 I CB -0.338 37.627 38.000 -0.059 0.000 1.051 158 I HN 0.216 nan 8.210 nan 0.000 0.413 159 L N 1.020 122.166 121.223 -0.128 0.000 1.989 159 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 159 L C 2.379 179.203 176.870 -0.077 0.000 1.071 159 L CA 1.994 56.778 54.840 -0.093 0.000 0.749 159 L CB -0.588 41.417 42.059 -0.089 0.000 0.890 159 L HN 0.074 nan 8.230 nan 0.000 0.431 160 I N 0.428 120.940 120.570 -0.096 0.000 2.127 160 I HA -0.271 3.899 4.170 -0.000 0.000 0.241 160 I C 2.770 178.869 176.117 -0.030 0.000 1.075 160 I CA 1.590 62.851 61.300 -0.065 0.000 1.334 160 I CB -2.160 35.794 38.000 -0.076 0.000 1.040 160 I HN 0.386 nan 8.210 nan 0.000 0.405 161 A N 0.940 123.743 122.820 -0.028 0.000 1.948 161 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 161 A C 2.453 180.098 177.584 0.102 0.000 1.177 161 A CA 1.537 53.646 52.037 0.120 0.000 0.636 161 A CB -0.811 18.397 19.000 0.345 0.000 0.815 161 A HN 0.427 nan 8.150 nan 0.000 0.449 162 L N -1.468 119.777 121.223 0.037 0.000 2.044 162 L HA -0.205 4.135 4.340 -0.000 0.000 0.205 162 L C 2.907 179.766 176.870 -0.020 0.000 1.075 162 L CA 1.465 56.300 54.840 -0.008 0.000 0.747 162 L CB -0.718 41.310 42.059 -0.051 0.000 0.903 162 L HN 0.470 nan 8.230 nan 0.000 0.435 163 Q N -0.510 119.284 119.800 -0.011 0.000 2.077 163 Q HA -0.226 4.114 4.340 -0.000 0.000 0.206 163 Q C 2.152 178.154 176.000 0.004 0.000 0.989 163 Q CA 2.401 58.205 55.803 0.002 0.000 0.853 163 Q CB -0.286 28.451 28.738 -0.001 0.000 0.907 163 Q HN 0.474 nan 8.270 nan 0.000 0.418 164 T N 1.180 115.737 114.554 0.005 0.000 2.674 164 T HA -0.111 4.239 4.350 -0.000 0.000 0.265 164 T C 1.844 176.548 174.700 0.007 0.000 1.039 164 T CA 1.035 63.136 62.100 0.003 0.000 1.150 164 T CB -0.238 68.629 68.868 -0.002 0.000 0.864 164 T HN 0.181 nan 8.240 nan 0.000 0.427 165 L N 0.298 121.535 121.223 0.023 0.000 2.141 165 L HA 0.034 4.374 4.340 -0.000 0.000 0.209 165 L C 2.178 179.049 176.870 0.002 0.000 1.094 165 L CA 1.043 55.898 54.840 0.025 0.000 0.763 165 L CB -0.452 41.646 42.059 0.065 0.000 0.908 165 L HN 0.251 nan 8.230 nan 0.000 0.437 166 L N -0.555 120.657 121.223 -0.018 0.000 2.567 166 L HA 0.198 4.538 4.340 -0.000 0.000 0.225 166 L C 1.210 178.094 176.870 0.024 0.000 1.119 166 L CA 0.232 55.061 54.840 -0.018 0.000 0.871 166 L CB -0.374 41.638 42.059 -0.078 0.000 1.036 166 L HN 0.393 nan 8.230 nan 0.000 0.459 167 G N 1.575 110.386 108.800 0.019 0.000 2.350 167 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.298 167 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.298 167 G C -0.028 174.896 174.900 0.040 0.000 1.037 167 G CA 0.596 45.711 45.100 0.025 0.000 1.074 167 G HN 0.332 nan 8.290 nan 0.000 0.511 168 T N -1.203 113.380 114.554 0.048 0.000 2.853 168 T HA 0.481 4.831 4.350 -0.000 0.000 0.311 168 T C 0.432 175.169 174.700 0.062 0.000 1.307 168 T CA -0.759 61.381 62.100 0.067 0.000 1.019 168 T CB 1.538 70.476 68.868 0.117 0.000 1.264 168 T HN -0.007 nan 8.240 nan 0.000 0.497 169 N N 1.005 119.742 118.700 0.061 0.000 2.236 169 N HA 0.090 4.830 4.740 -0.000 0.000 0.196 169 N C -0.239 175.334 175.510 0.106 0.000 1.114 169 N CA -0.049 53.035 53.050 0.057 0.000 0.859 169 N CB 0.186 38.695 38.487 0.036 0.000 0.982 169 N HN 0.406 nan 8.380 nan 0.000 0.493 170 N N 1.131 119.917 118.700 0.144 0.000 2.605 170 N HA 0.129 4.869 4.740 -0.000 0.000 0.258 170 N C -0.809 174.935 175.510 0.390 0.000 1.156 170 N CA 0.223 53.431 53.050 0.262 0.000 1.008 170 N CB 1.014 39.594 38.487 0.155 0.000 1.354 170 N HN -0.166 nan 8.380 nan 0.000 0.509 171 V N 0.002 120.088 119.914 0.288 0.000 3.120 171 V HA 0.821 4.941 4.120 -0.000 0.000 0.303 171 V C -0.834 175.034 176.094 -0.377 0.000 1.238 171 V CA -1.045 61.260 62.300 0.009 0.000 1.008 171 V CB 2.164 33.990 31.823 0.005 0.000 1.064 171 V HN 0.531 nan 8.190 nan 0.000 0.434 172 A N 2.526 124.913 122.820 -0.721 0.000 2.520 172 A HA 0.957 5.277 4.320 -0.000 0.000 0.298 172 A C -1.668 175.594 177.584 -0.537 0.000 1.051 172 A CA -0.579 50.884 52.037 -0.957 0.000 0.690 172 A CB 2.176 19.848 19.000 -2.214 0.000 1.281 172 A HN 0.868 nan 8.150 nan 0.000 0.402 173 V N 0.787 120.527 119.914 -0.291 0.000 2.760 173 V HA 0.811 4.931 4.120 -0.000 0.000 0.309 173 V C -0.141 175.998 176.094 0.076 0.000 1.077 173 V CA -0.445 61.828 62.300 -0.044 0.000 0.910 173 V CB 2.029 33.825 31.823 -0.045 0.000 1.008 173 V HN 1.039 nan 8.190 nan 0.000 0.424 174 S N 4.573 120.374 115.700 0.168 0.000 2.547 174 S HA 0.830 5.300 4.470 -0.000 0.000 0.281 174 S C -1.307 173.340 174.600 0.078 0.000 1.118 174 S CA -0.448 57.840 58.200 0.146 0.000 0.947 174 S CB 1.117 64.433 63.200 0.193 0.000 1.053 174 S HN 0.572 nan 8.310 nan 0.000 0.482 175 I N 3.443 124.044 120.570 0.052 0.000 2.534 175 I HA 0.382 4.552 4.170 -0.000 0.000 0.288 175 I C -1.192 174.941 176.117 0.026 0.000 1.077 175 I CA -0.586 60.734 61.300 0.033 0.000 1.051 175 I CB 2.061 40.080 38.000 0.032 0.000 1.234 175 I HN 0.580 nan 8.210 nan 0.000 0.425 176 D N 6.400 126.806 120.400 0.009 0.000 2.425 176 D HA 0.695 5.335 4.640 -0.000 0.000 0.240 176 D C -1.226 175.067 176.300 -0.013 0.000 1.080 176 D CA -0.018 53.985 54.000 0.005 0.000 0.836 176 D CB 2.074 42.871 40.800 -0.006 0.000 1.125 176 D HN 0.660 nan 8.370 nan 0.000 0.525 177 A N 2.971 125.784 122.820 -0.012 0.000 2.527 177 A HA 0.641 4.961 4.320 -0.000 0.000 0.293 177 A C -1.287 176.240 177.584 -0.094 0.000 1.117 177 A CA -0.616 51.374 52.037 -0.078 0.000 0.723 177 A CB 1.794 20.706 19.000 -0.146 0.000 1.313 177 A HN 0.324 nan 8.150 nan 0.000 0.411 178 V N 2.061 121.870 119.914 -0.176 0.000 2.483 178 V HA 0.380 4.500 4.120 -0.000 0.000 0.295 178 V C -0.678 175.217 176.094 -0.333 0.000 1.035 178 V CA -0.501 61.681 62.300 -0.196 0.000 0.896 178 V CB 1.448 33.126 31.823 -0.241 0.000 0.986 178 V HN 0.843 nan 8.190 nan 0.000 0.447 179 H N 5.372 124.350 119.070 -0.153 0.000 2.623 179 H HA 0.222 4.778 4.556 -0.000 0.000 0.299 179 H C -0.157 175.078 175.328 -0.155 0.000 1.052 179 H CA -0.139 55.858 56.048 -0.086 0.000 1.231 179 H CB 1.007 30.753 29.762 -0.028 0.000 1.389 179 H HN 0.683 nan 8.280 nan 0.000 0.469 180 Y N 1.024 121.348 120.300 0.040 0.000 2.497 180 Y HA -0.195 4.355 4.550 -0.000 0.000 0.292 180 Y C 2.574 178.474 175.900 -0.001 0.000 1.137 180 Y CA 0.848 58.958 58.100 0.017 0.000 1.285 180 Y CB 0.117 38.578 38.460 0.000 0.000 0.991 180 Y HN 0.657 nan 8.280 nan 0.000 0.556 181 C N -2.836 116.522 119.300 0.096 0.000 2.576 181 C HA 0.198 4.658 4.460 -0.000 0.000 0.267 181 C C 1.745 176.674 174.990 -0.102 0.000 1.364 181 C CA -0.165 58.792 59.018 -0.102 0.000 1.723 181 C CB -1.495 26.028 27.740 -0.361 0.000 1.778 181 C HN 0.242 nan 8.230 nan 0.000 0.572 182 V N 0.566 120.470 119.914 -0.017 0.000 3.048 182 V HA 0.066 4.186 4.120 -0.000 0.000 0.241 182 V C 2.683 178.760 176.094 -0.029 0.000 1.129 182 V CA 1.458 63.745 62.300 -0.023 0.000 1.128 182 V CB -0.433 31.388 31.823 -0.004 0.000 0.849 182 V HN 0.530 nan 8.190 nan 0.000 0.475 183 K N 1.213 121.581 120.400 -0.053 0.000 2.067 183 K HA 0.068 4.388 4.320 -0.000 0.000 0.203 183 K C 2.029 178.656 176.600 0.044 0.000 1.048 183 K CA 1.285 57.539 56.287 -0.055 0.000 0.954 183 K CB -0.191 32.172 32.500 -0.229 0.000 0.737 183 K HN 0.341 nan 8.250 nan 0.000 0.444 184 A N 1.693 124.593 122.820 0.134 0.000 2.168 184 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 184 A C 0.965 178.593 177.584 0.074 0.000 1.152 184 A CA 0.523 52.654 52.037 0.157 0.000 0.716 184 A CB -0.200 18.939 19.000 0.231 0.000 0.794 184 A HN 0.439 nan 8.150 nan 0.000 0.465 185 R N -3.618 116.904 120.500 0.036 0.000 2.741 185 R HA 0.461 4.801 4.340 -0.000 0.000 0.274 185 R C 0.586 176.885 176.300 -0.002 0.000 1.029 185 R CA 0.372 56.482 56.100 0.016 0.000 0.880 185 R CB -0.335 29.973 30.300 0.012 0.000 1.264 185 R HN 1.188 nan 8.270 nan 0.000 0.465 186 G N 1.651 110.454 108.800 0.005 0.000 2.687 186 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.303 186 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.303 186 G C 0.736 175.640 174.900 0.006 0.000 1.209 186 G CA 0.676 45.779 45.100 0.006 0.000 0.968 186 G HN 0.686 nan 8.290 nan 0.000 0.549 187 I N 2.400 122.971 120.570 0.001 0.000 2.546 187 I HA 0.200 4.370 4.170 -0.000 0.000 0.255 187 I C 1.554 177.672 176.117 0.001 0.000 1.163 187 I CA 1.553 62.854 61.300 0.001 0.000 1.457 187 I CB -0.387 37.612 38.000 -0.002 0.000 1.092 187 I HN 0.534 nan 8.210 nan 0.000 0.434 188 R N 1.545 122.045 120.500 0.001 0.000 3.205 188 R HA -0.206 4.134 4.340 -0.000 0.000 0.249 188 R C -0.405 175.894 176.300 -0.002 0.000 0.937 188 R CA 0.712 56.815 56.100 0.005 0.000 0.641 188 R CB -2.179 28.128 30.300 0.012 0.000 1.114 188 R HN 0.425 nan 8.270 nan 0.000 0.451 189 D N 0.031 120.424 120.400 -0.012 0.000 2.380 189 D HA 0.297 4.937 4.640 -0.000 0.000 0.230 189 D C 0.974 177.258 176.300 -0.027 0.000 1.154 189 D CA 0.454 54.445 54.000 -0.015 0.000 0.859 189 D CB 1.059 41.850 40.800 -0.016 0.000 1.045 189 D HN 0.389 nan 8.370 nan 0.000 0.495 190 A N 2.853 125.662 122.820 -0.018 0.000 2.066 190 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 190 A C 1.887 179.453 177.584 -0.030 0.000 1.157 190 A CA 1.598 53.621 52.037 -0.023 0.000 0.670 190 A CB -0.157 18.842 19.000 -0.003 0.000 0.804 190 A HN 0.617 nan 8.150 nan 0.000 0.453 191 T N -2.560 111.980 114.554 -0.022 0.000 3.015 191 T HA 0.138 4.488 4.350 -0.000 0.000 0.250 191 T C 1.116 175.804 174.700 -0.019 0.000 1.057 191 T CA 0.660 62.750 62.100 -0.018 0.000 1.066 191 T CB -0.657 68.205 68.868 -0.009 0.000 0.959 191 T HN 0.529 nan 8.240 nan 0.000 0.488 192 S N 1.263 116.950 115.700 -0.022 0.000 2.585 192 S HA 0.721 5.191 4.470 -0.000 0.000 0.273 192 S C -0.031 174.562 174.600 -0.012 0.000 1.339 192 S CA -0.420 57.772 58.200 -0.014 0.000 1.028 192 S CB 1.011 64.205 63.200 -0.009 0.000 0.906 192 S HN 0.889 nan 8.310 nan 0.000 0.528 193 A N 1.648 124.471 122.820 0.004 0.000 2.532 193 A HA 0.827 5.147 4.320 -0.000 0.000 0.290 193 A C -0.425 177.184 177.584 0.041 0.000 1.143 193 A CA -0.923 51.126 52.037 0.020 0.000 0.728 193 A CB 1.492 20.497 19.000 0.008 0.000 1.317 193 A HN 0.838 nan 8.150 nan 0.000 0.414 194 T N 1.430 116.028 114.554 0.073 0.000 2.848 194 T HA 0.643 4.993 4.350 -0.000 0.000 0.285 194 T C -0.830 173.908 174.700 0.063 0.000 0.995 194 T CA -0.225 61.920 62.100 0.075 0.000 0.970 194 T CB 1.503 70.444 68.868 0.121 0.000 0.976 194 T HN 0.620 nan 8.240 nan 0.000 0.441 195 T N 2.928 117.508 114.554 0.043 0.000 2.809 195 T HA 0.648 4.998 4.350 -0.000 0.000 0.284 195 T C 0.158 174.883 174.700 0.043 0.000 0.992 195 T CA -0.870 61.253 62.100 0.038 0.000 0.957 195 T CB 1.126 70.007 68.868 0.022 0.000 0.942 195 T HN 0.742 nan 8.240 nan 0.000 0.439 196 T N -0.315 114.269 114.554 0.049 0.000 2.912 196 T HA 0.879 5.229 4.350 -0.000 0.000 0.288 196 T C -0.268 174.463 174.700 0.052 0.000 1.030 196 T CA -0.919 61.209 62.100 0.047 0.000 1.020 196 T CB 1.934 70.829 68.868 0.045 0.000 1.056 196 T HN 0.698 nan 8.240 nan 0.000 0.480 197 T N -1.433 113.150 114.554 0.049 0.000 2.982 197 T HA 0.643 4.993 4.350 -0.000 0.000 0.321 197 T C -1.196 173.515 174.700 0.018 0.000 1.229 197 T CA -0.751 61.383 62.100 0.057 0.000 1.044 197 T CB 1.580 70.516 68.868 0.113 0.000 1.184 197 T HN 0.620 nan 8.240 nan 0.000 0.477 198 S N 2.322 118.008 115.700 -0.023 0.000 2.707 198 S HA 0.619 5.089 4.470 -0.000 0.000 0.303 198 S C -0.784 173.743 174.600 -0.122 0.000 1.132 198 S CA -0.737 57.431 58.200 -0.054 0.000 1.046 198 S CB 0.491 63.658 63.200 -0.056 0.000 1.004 198 S HN 0.696 nan 8.310 nan 0.000 0.483 199 L N 2.689 123.857 121.223 -0.093 0.000 2.313 199 L HA 0.834 5.174 4.340 -0.000 0.000 0.283 199 L C 0.645 177.499 176.870 -0.026 0.000 1.013 199 L CA -0.485 54.284 54.840 -0.118 0.000 0.816 199 L CB 1.719 43.747 42.059 -0.052 0.000 1.236 199 L HN 0.714 nan 8.230 nan 0.000 0.419 200 G N 0.461 109.265 108.800 0.008 0.000 2.537 200 G HA2 0.661 4.621 3.960 -0.000 0.000 0.308 200 G HA3 0.661 4.621 3.960 -0.000 0.000 0.308 200 G C 0.047 175.016 174.900 0.115 0.000 1.237 200 G CA -0.175 44.953 45.100 0.048 0.000 0.968 200 G HN 0.920 nan 8.290 nan 0.000 0.481 201 G N -0.625 108.214 108.800 0.065 0.000 2.582 201 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.288 201 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.288 201 G C 1.308 176.213 174.900 0.009 0.000 1.247 201 G CA 0.420 45.547 45.100 0.043 0.000 0.972 201 G HN 1.142 nan 8.290 nan 0.000 0.557 202 L N -0.627 120.553 121.223 -0.072 0.000 2.129 202 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 202 L C 2.891 179.661 176.870 -0.167 0.000 1.087 202 L CA 1.908 56.651 54.840 -0.161 0.000 0.757 202 L CB -0.463 41.428 42.059 -0.280 0.000 0.896 202 L HN 0.449 nan 8.230 nan 0.000 0.434 203 F N -0.025 119.893 119.950 -0.055 0.000 2.307 203 F HA -0.222 4.305 4.527 -0.000 0.000 0.301 203 F C 2.526 178.287 175.800 -0.064 0.000 1.076 203 F CA 1.442 59.395 58.000 -0.079 0.000 1.383 203 F CB -0.304 38.587 39.000 -0.182 0.000 1.055 203 F HN 0.021 nan 8.300 nan 0.000 0.526 204 K N -0.288 120.175 120.400 0.105 0.000 2.190 204 K HA -0.042 4.278 4.320 -0.000 0.000 0.202 204 K C 2.378 178.985 176.600 0.012 0.000 1.045 204 K CA 0.935 57.254 56.287 0.052 0.000 0.976 204 K CB -0.033 32.490 32.500 0.038 0.000 0.849 204 K HN 0.197 nan 8.250 nan 0.000 0.468 205 S N 0.135 115.832 115.700 -0.006 0.000 2.335 205 S HA -0.056 4.414 4.470 -0.000 0.000 0.217 205 S C 1.218 175.793 174.600 -0.042 0.000 1.032 205 S CA 0.598 58.784 58.200 -0.023 0.000 0.985 205 S CB -0.463 62.721 63.200 -0.026 0.000 0.896 205 S HN 0.173 nan 8.310 nan 0.000 0.445 206 S N 1.526 117.190 115.700 -0.061 0.000 2.481 206 S HA 0.156 4.626 4.470 -0.000 0.000 0.282 206 S C 0.954 175.506 174.600 -0.080 0.000 1.243 206 S CA -0.424 57.731 58.200 -0.076 0.000 1.078 206 S CB 0.917 64.054 63.200 -0.105 0.000 0.916 206 S HN 0.469 nan 8.310 nan 0.000 0.495 207 Q N 5.218 124.965 119.800 -0.089 0.000 2.084 207 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 207 Q C 1.782 177.703 176.000 -0.131 0.000 0.978 207 Q CA 2.504 58.221 55.803 -0.144 0.000 0.844 207 Q CB -0.627 28.035 28.738 -0.126 0.000 0.898 207 Q HN 0.932 nan 8.270 nan 0.000 0.426 208 N N -1.172 117.487 118.700 -0.067 0.000 2.025 208 N HA -0.148 4.592 4.740 -0.000 0.000 0.194 208 N C 1.461 176.974 175.510 0.004 0.000 1.044 208 N CA 2.643 55.679 53.050 -0.022 0.000 0.851 208 N CB -0.688 37.784 38.487 -0.024 0.000 1.036 208 N HN 0.269 nan 8.380 nan 0.000 0.422 209 T N 0.204 114.732 114.554 -0.043 0.000 2.746 209 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 209 T C 1.837 176.609 174.700 0.120 0.000 1.039 209 T CA 1.168 63.234 62.100 -0.057 0.000 1.142 209 T CB -0.354 68.334 68.868 -0.301 0.000 0.866 209 T HN 0.299 nan 8.240 nan 0.000 0.444 210 R N 0.343 120.903 120.500 0.102 0.000 2.112 210 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 210 R C 2.242 178.760 176.300 0.363 0.000 1.137 210 R CA 2.001 58.233 56.100 0.220 0.000 0.944 210 R CB -0.371 29.944 30.300 0.024 0.000 0.857 210 R HN 0.622 nan 8.270 nan 0.000 0.435 211 H N -0.914 118.255 119.070 0.165 0.000 2.495 211 H HA -0.006 4.550 4.556 -0.000 0.000 0.287 211 H C 1.778 177.181 175.328 0.125 0.000 1.033 211 H CA 0.663 56.788 56.048 0.129 0.000 1.307 211 H CB 0.296 30.103 29.762 0.075 0.000 1.401 211 H HN 0.434 nan 8.280 nan 0.000 0.555 212 E N 0.282 120.644 120.200 0.269 0.000 2.204 212 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 212 E C 1.411 178.143 176.600 0.220 0.000 0.989 212 E CA 0.758 57.278 56.400 0.200 0.000 0.824 212 E CB 0.082 29.889 29.700 0.179 0.000 0.756 212 E HN 0.422 nan 8.360 nan 0.000 0.477 213 F N 0.678 120.753 119.950 0.208 0.000 2.220 213 F HA 0.049 4.576 4.527 -0.000 0.000 0.290 213 F C 1.808 177.666 175.800 0.098 0.000 1.080 213 F CA 0.639 58.750 58.000 0.185 0.000 1.318 213 F CB -0.042 39.121 39.000 0.270 0.000 1.063 213 F HN -0.150 nan 8.300 nan 0.000 0.498 214 L N 0.552 121.827 121.223 0.086 0.000 2.353 214 L HA -0.138 4.202 4.340 -0.000 0.000 0.220 214 L C 2.626 179.404 176.870 -0.153 0.000 1.133 214 L CA 1.049 55.862 54.840 -0.044 0.000 0.798 214 L CB -0.621 41.546 42.059 0.179 0.000 0.922 214 L HN 0.216 nan 8.230 nan 0.000 0.445 215 R N 0.570 121.011 120.500 -0.097 0.000 2.062 215 R HA -0.078 4.262 4.340 -0.000 0.000 0.226 215 R C 2.319 178.524 176.300 -0.159 0.000 1.125 215 R CA 1.211 57.251 56.100 -0.100 0.000 0.966 215 R CB -0.169 30.117 30.300 -0.023 0.000 0.861 215 R HN 0.257 nan 8.270 nan 0.000 0.433 216 A N 1.101 123.821 122.820 -0.167 0.000 2.070 216 A HA 0.035 4.355 4.320 -0.000 0.000 0.220 216 A C 0.998 178.311 177.584 -0.453 0.000 1.159 216 A CA 0.537 52.481 52.037 -0.154 0.000 0.656 216 A CB -0.246 18.735 19.000 -0.031 0.000 0.800 216 A HN 0.161 nan 8.150 nan 0.000 0.453 217 V N -0.160 119.438 119.914 -0.527 0.000 2.843 217 V HA 0.336 4.456 4.120 -0.000 0.000 0.305 217 V C 0.812 176.614 176.094 -0.487 0.000 1.065 217 V CA 0.392 62.373 62.300 -0.530 0.000 1.116 217 V CB 0.615 32.140 31.823 -0.497 0.000 0.968 217 V HN 0.794 nan 8.190 nan 0.000 0.487 218 R N 3.104 123.354 120.500 -0.417 0.000 2.585 218 R HA -0.129 4.211 4.340 -0.000 0.000 0.320 218 R C -0.982 175.135 176.300 -0.306 0.000 0.994 218 R CA 0.270 56.208 56.100 -0.269 0.000 0.637 218 R CB -2.414 27.782 30.300 -0.174 0.000 1.778 218 R HN 0.867 nan 8.270 nan 0.000 0.434 219 H N 3.325 122.390 119.070 -0.008 0.000 2.410 219 H HA 0.144 4.700 4.556 -0.000 0.000 0.232 219 H C -0.049 175.306 175.328 0.044 0.000 1.535 219 H CA -0.502 55.554 56.048 0.013 0.000 1.310 219 H CB 0.258 30.015 29.762 -0.008 0.000 1.518 219 H HN 0.350 nan 8.280 nan 0.000 0.545 220 H N 3.665 122.771 119.070 0.060 0.000 3.444 220 H HA -0.087 4.469 4.556 -0.000 0.000 0.224 220 H C -0.192 175.160 175.328 0.040 0.000 1.034 220 H CA 0.576 56.644 56.048 0.034 0.000 1.416 220 H CB -0.591 29.178 29.762 0.012 0.000 1.591 220 H HN 0.654 nan 8.280 nan 0.000 0.522 221 N N 0.000 118.712 118.700 0.020 0.000 1.763 221 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 221 N CA 0.000 53.080 53.050 0.049 0.000 0.885 221 N CB 0.000 38.544 38.487 0.094 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667