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 2h8d_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSDKDKAAV RALWSKIGKS ADAIGNDALS RMIVVYPQTK TYFSHWPDVT DATA SEQUENCE PGSPHIKAHG KKVMGGIALA VSKIDDLKTG LMELSEQHAY KLRVDPANFK DATA SEQUENCE ILNHCILVVI STMFPKEFTP EAHVSLDKFL SGVALALAER YR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.609 174.600 0.015 0.000 1.055 1 S CA 0.000 58.201 58.200 0.002 0.000 1.107 1 S CB 0.000 63.200 63.200 0.000 0.000 0.593 2 L N 3.144 124.382 121.223 0.025 0.000 2.276 2 L HA 0.583 4.916 4.340 -0.012 0.000 0.286 2 L C 1.029 177.914 176.870 0.026 0.000 1.061 2 L CA -0.551 54.313 54.840 0.040 0.000 0.807 2 L CB 1.404 43.506 42.059 0.071 0.000 1.177 2 L HN 0.947 nan 8.230 nan 0.000 0.429 3 S N 0.353 116.066 115.700 0.021 0.000 2.655 3 S HA 0.168 4.631 4.470 -0.012 0.000 0.265 3 S C 0.528 175.134 174.600 0.010 0.000 1.240 3 S CA -0.716 57.491 58.200 0.012 0.000 0.986 3 S CB 1.331 64.536 63.200 0.008 0.000 0.985 3 S HN 0.590 nan 8.310 nan 0.000 0.562 4 D N 0.424 120.827 120.400 0.005 0.000 2.178 4 D HA -0.070 4.563 4.640 -0.012 0.000 0.201 4 D C 1.697 177.997 176.300 -0.001 0.000 0.980 4 D CA 1.237 55.238 54.000 0.002 0.000 0.842 4 D CB -0.220 40.580 40.800 -0.000 0.000 0.948 4 D HN 0.719 nan 8.370 nan 0.000 0.472 5 K N 0.544 120.944 120.400 0.000 0.000 2.057 5 K HA -0.139 4.174 4.320 -0.012 0.000 0.206 5 K C 1.268 177.867 176.600 -0.002 0.000 1.050 5 K CA 1.255 57.540 56.287 -0.002 0.000 0.935 5 K CB 0.189 32.688 32.500 -0.002 0.000 0.715 5 K HN -0.053 nan 8.250 nan 0.000 0.439 6 D N 0.848 121.251 120.400 0.005 0.000 2.097 6 D HA -0.145 4.488 4.640 -0.012 0.000 0.195 6 D C 1.737 178.033 176.300 -0.007 0.000 0.989 6 D CA 1.263 55.270 54.000 0.012 0.000 0.827 6 D CB 0.001 40.822 40.800 0.035 0.000 0.966 6 D HN 0.267 nan 8.370 nan 0.000 0.456 7 K N 0.726 121.122 120.400 -0.006 0.000 2.057 7 K HA -0.060 4.253 4.320 -0.012 0.000 0.207 7 K C 2.149 178.721 176.600 -0.046 0.000 1.049 7 K CA 1.159 57.430 56.287 -0.027 0.000 0.931 7 K CB -0.063 32.433 32.500 -0.008 0.000 0.714 7 K HN 0.019 nan 8.250 nan 0.000 0.440 8 A N 1.329 124.133 122.820 -0.027 0.000 1.930 8 A HA -0.054 4.259 4.320 -0.012 0.000 0.217 8 A C 2.330 179.896 177.584 -0.031 0.000 1.175 8 A CA 1.650 53.671 52.037 -0.026 0.000 0.627 8 A CB -0.550 18.441 19.000 -0.015 0.000 0.815 8 A HN 0.323 nan 8.150 nan 0.000 0.443 9 A N -0.556 122.246 122.820 -0.029 0.000 1.930 9 A HA 0.054 4.367 4.320 -0.012 0.000 0.217 9 A C 2.185 179.744 177.584 -0.041 0.000 1.175 9 A CA 1.653 53.676 52.037 -0.023 0.000 0.627 9 A CB -0.751 18.244 19.000 -0.009 0.000 0.815 9 A HN 0.350 nan 8.150 nan 0.000 0.443 10 V N -0.076 119.778 119.914 -0.100 0.000 2.358 10 V HA -0.230 3.883 4.120 -0.012 0.000 0.246 10 V C 2.612 178.618 176.094 -0.147 0.000 1.047 10 V CA 2.099 64.275 62.300 -0.207 0.000 1.035 10 V CB -0.792 30.730 31.823 -0.501 0.000 0.658 10 V HN 0.506 nan 8.190 nan 0.000 0.452 11 R N 0.121 120.553 120.500 -0.113 0.000 2.081 11 R HA -0.112 4.221 4.340 -0.012 0.000 0.235 11 R C 2.461 178.764 176.300 0.006 0.000 1.131 11 R CA 1.499 57.576 56.100 -0.038 0.000 0.960 11 R CB -0.601 29.679 30.300 -0.034 0.000 0.856 11 R HN 0.529 nan 8.270 nan 0.000 0.436 12 A N 1.177 123.989 122.820 -0.013 0.000 1.902 12 A HA -0.165 4.148 4.320 -0.012 0.000 0.217 12 A C 2.081 179.653 177.584 -0.020 0.000 1.181 12 A CA 1.100 53.129 52.037 -0.014 0.000 0.623 12 A CB -0.462 18.529 19.000 -0.015 0.000 0.818 12 A HN 0.247 nan 8.150 nan 0.000 0.443 13 L N -1.170 120.050 121.223 -0.004 0.000 2.017 13 L HA -0.119 4.214 4.340 -0.012 0.000 0.208 13 L C 2.296 179.147 176.870 -0.032 0.000 1.073 13 L CA 1.983 56.815 54.840 -0.013 0.000 0.745 13 L CB -0.640 41.448 42.059 0.049 0.000 0.894 13 L HN 0.675 nan 8.230 nan 0.000 0.432 14 W N -0.432 120.762 121.300 -0.176 0.000 2.374 14 W HA -0.235 4.421 4.660 -0.006 0.000 0.288 14 W C 2.588 179.015 176.519 -0.152 0.000 1.218 14 W CA 1.382 58.621 57.345 -0.176 0.000 1.245 14 W CB -0.138 29.220 29.460 -0.170 0.000 1.126 14 W HN 0.415 nan 8.180 nan 0.000 0.545 15 S N 0.723 116.389 115.700 -0.056 0.000 2.370 15 S HA -0.217 4.246 4.470 -0.012 0.000 0.226 15 S C 1.756 176.225 174.600 -0.220 0.000 1.033 15 S CA 1.873 60.000 58.200 -0.121 0.000 1.011 15 S CB -0.172 62.997 63.200 -0.051 0.000 0.852 15 S HN 0.296 nan 8.310 nan 0.000 0.457 16 K N 0.710 120.970 120.400 -0.232 0.000 2.062 16 K HA 0.077 4.390 4.320 -0.012 0.000 0.205 16 K C 2.046 178.351 176.600 -0.492 0.000 1.051 16 K CA 1.676 57.792 56.287 -0.284 0.000 0.941 16 K CB -0.251 32.104 32.500 -0.242 0.000 0.719 16 K HN 0.691 nan 8.250 nan 0.000 0.440 17 I N -3.747 116.397 120.570 -0.710 0.000 4.070 17 I HA 0.261 4.424 4.170 -0.012 0.000 0.328 17 I C 1.805 177.402 176.117 -0.868 0.000 1.298 17 I CA 0.163 60.860 61.300 -1.005 0.000 1.173 17 I CB 0.121 37.394 38.000 -1.212 0.000 1.051 17 I HN -0.042 nan 8.210 nan 0.000 0.409 18 G N 1.839 109.941 108.800 -1.165 0.000 2.462 18 G HA2 -0.186 3.767 3.960 -0.012 0.000 0.220 18 G HA3 -0.186 3.767 3.960 -0.012 0.000 0.220 18 G C 1.606 176.120 174.900 -0.643 0.000 1.121 18 G CA 0.331 44.547 45.100 -1.474 0.000 0.758 18 G HN 0.169 nan 8.290 nan 0.000 0.559 19 K N 0.822 120.982 120.400 -0.401 0.000 2.362 19 K HA 0.019 4.332 4.320 -0.012 0.000 0.200 19 K C 1.687 178.212 176.600 -0.126 0.000 1.046 19 K CA 0.566 56.735 56.287 -0.197 0.000 0.952 19 K CB 0.003 32.426 32.500 -0.129 0.000 0.753 19 K HN 0.303 nan 8.250 nan 0.000 0.466 20 S N 0.241 115.867 115.700 -0.122 0.000 2.582 20 S HA 0.178 4.641 4.470 -0.012 0.000 0.234 20 S C 1.453 176.043 174.600 -0.017 0.000 0.961 20 S CA 0.221 58.415 58.200 -0.010 0.000 0.953 20 S CB 0.595 63.885 63.200 0.151 0.000 0.800 20 S HN 0.260 nan 8.310 nan 0.000 0.471 21 A N 2.766 125.538 122.820 -0.080 0.000 1.903 21 A HA -0.241 4.072 4.320 -0.012 0.000 0.219 21 A C 1.855 179.486 177.584 0.079 0.000 1.191 21 A CA 2.044 54.110 52.037 0.048 0.000 0.638 21 A CB -0.666 18.423 19.000 0.150 0.000 0.823 21 A HN 0.375 nan 8.150 nan 0.000 0.451 22 D N -0.118 120.310 120.400 0.048 0.000 2.116 22 D HA -0.099 4.534 4.640 -0.012 0.000 0.193 22 D C 2.270 178.592 176.300 0.037 0.000 0.998 22 D CA 1.761 55.785 54.000 0.041 0.000 0.836 22 D CB -0.580 40.233 40.800 0.022 0.000 0.951 22 D HN 0.455 nan 8.370 nan 0.000 0.449 23 A N 0.803 123.639 122.820 0.027 0.000 1.858 23 A HA -0.165 4.148 4.320 -0.012 0.000 0.216 23 A C 2.425 180.028 177.584 0.033 0.000 1.190 23 A CA 1.156 53.205 52.037 0.020 0.000 0.617 23 A CB -0.853 18.149 19.000 0.005 0.000 0.827 23 A HN 0.221 nan 8.150 nan 0.000 0.443 24 I N -0.225 120.379 120.570 0.057 0.000 2.145 24 I HA -0.313 3.850 4.170 -0.012 0.000 0.244 24 I C 2.691 178.850 176.117 0.070 0.000 1.075 24 I CA 1.456 62.801 61.300 0.075 0.000 1.332 24 I CB -0.837 37.237 38.000 0.123 0.000 1.033 24 I HN 0.426 nan 8.210 nan 0.000 0.410 25 G N 0.329 109.176 108.800 0.079 0.000 2.418 25 G HA2 -0.299 3.654 3.960 -0.012 0.000 0.217 25 G HA3 -0.299 3.654 3.960 -0.012 0.000 0.217 25 G C 1.419 176.361 174.900 0.069 0.000 1.158 25 G CA 1.001 46.146 45.100 0.075 0.000 0.771 25 G HN 0.484 nan 8.290 nan 0.000 0.545 26 N N 0.232 118.965 118.700 0.054 0.000 2.043 26 N HA -0.176 4.556 4.740 -0.012 0.000 0.193 26 N C 1.839 177.377 175.510 0.048 0.000 1.037 26 N CA 1.437 54.517 53.050 0.049 0.000 0.851 26 N CB -0.203 38.301 38.487 0.028 0.000 1.027 26 N HN 0.112 nan 8.380 nan 0.000 0.422 27 D N 0.319 120.741 120.400 0.036 0.000 2.104 27 D HA -0.099 4.534 4.640 -0.012 0.000 0.194 27 D C 1.791 178.116 176.300 0.042 0.000 0.994 27 D CA 1.192 55.209 54.000 0.028 0.000 0.830 27 D CB -0.240 40.565 40.800 0.009 0.000 0.959 27 D HN 0.429 nan 8.370 nan 0.000 0.452 28 A N 0.244 123.094 122.820 0.049 0.000 1.898 28 A HA -0.068 4.245 4.320 -0.012 0.000 0.216 28 A C 2.542 180.177 177.584 0.086 0.000 1.181 28 A CA 0.788 52.860 52.037 0.058 0.000 0.620 28 A CB -0.656 18.378 19.000 0.055 0.000 0.819 28 A HN 0.302 nan 8.150 nan 0.000 0.442 29 L N -0.639 120.643 121.223 0.099 0.000 2.156 29 L HA -0.108 4.225 4.340 -0.012 0.000 0.208 29 L C 2.797 179.723 176.870 0.093 0.000 1.095 29 L CA 1.114 56.024 54.840 0.116 0.000 0.770 29 L CB -0.356 41.791 42.059 0.145 0.000 0.914 29 L HN 0.301 nan 8.230 nan 0.000 0.439 30 S N -0.145 115.602 115.700 0.079 0.000 2.359 30 S HA -0.180 4.283 4.470 -0.012 0.000 0.224 30 S C 2.078 176.729 174.600 0.085 0.000 1.035 30 S CA 1.316 59.557 58.200 0.069 0.000 1.018 30 S CB -0.174 63.056 63.200 0.051 0.000 0.876 30 S HN 0.363 nan 8.310 nan 0.000 0.448 31 R N 0.567 121.124 120.500 0.094 0.000 2.081 31 R HA 0.001 4.334 4.340 -0.012 0.000 0.235 31 R C 2.514 178.938 176.300 0.207 0.000 1.131 31 R CA 1.419 57.594 56.100 0.125 0.000 0.960 31 R CB -0.376 29.993 30.300 0.116 0.000 0.856 31 R HN 0.407 nan 8.270 nan 0.000 0.436 32 M N 1.161 120.881 119.600 0.200 0.000 2.082 32 M HA -0.191 4.282 4.480 -0.012 0.000 0.258 32 M C 2.173 178.639 176.300 0.277 0.000 1.069 32 M CA 1.917 57.370 55.300 0.255 0.000 1.102 32 M CB -0.142 32.557 32.600 0.165 0.000 1.336 32 M HN 0.234 nan 8.290 nan 0.000 0.404 33 I N -2.832 117.844 120.570 0.176 0.000 2.761 33 I HA -0.060 4.103 4.170 -0.012 0.000 0.261 33 I C 1.700 177.891 176.117 0.123 0.000 1.198 33 I CA 0.430 61.818 61.300 0.147 0.000 1.482 33 I CB -0.465 37.584 38.000 0.083 0.000 1.100 33 I HN 0.068 nan 8.210 nan 0.000 0.445 34 V N 1.160 121.139 119.914 0.109 0.000 2.302 34 V HA -0.116 3.997 4.120 -0.012 0.000 0.243 34 V C 2.546 178.661 176.094 0.035 0.000 1.036 34 V CA 1.558 63.897 62.300 0.065 0.000 1.020 34 V CB 0.048 31.904 31.823 0.054 0.000 0.657 34 V HN 0.347 nan 8.190 nan 0.000 0.453 35 V N -1.578 118.361 119.914 0.043 0.000 2.649 35 V HA -0.056 4.057 4.120 -0.012 0.000 0.248 35 V C 0.725 176.605 176.094 -0.357 0.000 1.054 35 V CA 1.129 63.334 62.300 -0.159 0.000 1.073 35 V CB -0.527 31.193 31.823 -0.171 0.000 0.699 35 V HN 0.613 nan 8.190 nan 0.000 0.463 36 Y N 0.197 120.541 120.300 0.073 0.000 2.747 36 Y HA 0.392 4.937 4.550 -0.009 0.000 0.362 36 Y C -1.789 174.155 175.900 0.075 0.000 1.026 36 Y CA -2.711 55.432 58.100 0.073 0.000 1.135 36 Y CB 0.408 38.920 38.460 0.088 0.000 1.175 36 Y HN 0.156 nan 8.280 nan 0.000 0.643 37 P HA -0.217 nan 4.420 nan 0.000 0.222 37 P C 1.301 178.666 177.300 0.109 0.000 1.147 37 P CA 1.276 64.441 63.100 0.108 0.000 0.790 37 P CB 0.393 32.127 31.700 0.056 0.000 0.780 38 Q N 0.536 120.405 119.800 0.115 0.000 2.291 38 Q HA -0.112 4.221 4.340 -0.012 0.000 0.206 38 Q C 1.446 177.513 176.000 0.112 0.000 0.976 38 Q CA 2.135 57.989 55.803 0.085 0.000 0.875 38 Q CB -2.055 26.729 28.738 0.077 0.000 0.927 38 Q HN 0.328 nan 8.270 nan 0.000 0.450 39 T N -1.215 113.452 114.554 0.188 0.000 3.007 39 T HA -0.008 4.335 4.350 -0.012 0.000 0.270 39 T C 1.519 176.396 174.700 0.296 0.000 1.107 39 T CA 0.846 63.105 62.100 0.265 0.000 1.118 39 T CB -0.080 68.956 68.868 0.280 0.000 0.889 39 T HN 0.365 nan 8.240 nan 0.000 0.506 40 K N 1.420 121.945 120.400 0.208 0.000 2.442 40 K HA -0.058 4.255 4.320 -0.012 0.000 0.198 40 K C 2.546 179.202 176.600 0.095 0.000 1.042 40 K CA 1.431 57.847 56.287 0.215 0.000 0.958 40 K CB -0.514 32.059 32.500 0.122 0.000 0.766 40 K HN 0.695 nan 8.250 nan 0.000 0.474 41 T N -1.173 113.354 114.554 -0.044 0.000 2.778 41 T HA -0.216 4.127 4.350 -0.012 0.000 0.269 41 T C 1.586 176.050 174.700 -0.393 0.000 1.050 41 T CA 1.129 63.081 62.100 -0.247 0.000 1.137 41 T CB -0.459 68.162 68.868 -0.412 0.000 0.860 41 T HN 0.211 nan 8.240 nan 0.000 0.468 42 Y N 0.275 120.402 120.300 -0.289 0.000 2.583 42 Y HA 0.340 4.883 4.550 -0.010 0.000 0.293 42 Y C 0.904 176.309 175.900 -0.826 0.000 1.157 42 Y CA -0.384 57.358 58.100 -0.597 0.000 1.315 42 Y CB -0.229 37.755 38.460 -0.793 0.000 1.021 42 Y HN 0.266 nan 8.280 nan 0.000 0.536 43 F N -1.902 117.914 119.950 -0.223 0.000 2.735 43 F HA 0.152 4.671 4.527 -0.012 0.000 0.304 43 F C 1.891 177.447 175.800 -0.406 0.000 1.119 43 F CA -0.257 57.370 58.000 -0.622 0.000 1.280 43 F CB -0.307 38.062 39.000 -1.052 0.000 0.994 43 F HN -0.080 nan 8.300 nan 0.000 0.520 44 S N -0.304 115.378 115.700 -0.031 0.000 2.440 44 S HA -0.259 4.203 4.470 -0.012 0.000 0.238 44 S C 1.888 176.523 174.600 0.060 0.000 1.010 44 S CA 1.715 59.920 58.200 0.008 0.000 0.972 44 S CB -0.857 62.335 63.200 -0.014 0.000 0.774 44 S HN 0.631 nan 8.310 nan 0.000 0.501 45 H N -1.806 117.245 119.070 -0.031 0.000 2.548 45 H HA 0.157 4.706 4.556 -0.012 0.000 0.268 45 H C 0.034 175.482 175.328 0.200 0.000 0.975 45 H CA -0.337 55.745 56.048 0.057 0.000 1.195 45 H CB -0.741 29.050 29.762 0.049 0.000 1.397 45 H HN 0.403 nan 8.280 nan 0.000 0.572 46 W N 2.526 123.545 121.300 -0.469 0.000 2.150 46 W HA 0.227 4.881 4.660 -0.011 0.000 0.341 46 W C -1.377 174.967 176.519 -0.291 0.000 1.276 46 W CA -2.489 54.593 57.345 -0.439 0.000 1.238 46 W CB -0.031 29.156 29.460 -0.456 0.000 1.128 46 W HN 0.072 nan 8.180 nan 0.000 0.581 47 P HA -0.178 nan 4.420 nan 0.000 0.216 47 P C -0.436 176.840 177.300 -0.041 0.000 1.150 47 P CA 1.929 64.970 63.100 -0.098 0.000 0.843 47 P CB 0.294 31.890 31.700 -0.173 0.000 0.787 48 D N -4.489 115.891 120.400 -0.033 0.000 2.713 48 D HA 0.350 4.983 4.640 -0.012 0.000 0.306 48 D C -1.574 174.800 176.300 0.124 0.000 1.299 48 D CA -0.894 53.125 54.000 0.031 0.000 0.823 48 D CB 0.913 41.715 40.800 0.004 0.000 1.353 48 D HN -0.318 nan 8.370 nan 0.000 0.447 49 V N 0.433 120.417 119.914 0.116 0.000 2.516 49 V HA 0.661 4.774 4.120 -0.012 0.000 0.271 49 V C -0.697 175.451 176.094 0.091 0.000 0.992 49 V CA -0.117 62.277 62.300 0.155 0.000 0.857 49 V CB 0.582 32.472 31.823 0.111 0.000 1.047 49 V HN 0.917 nan 8.190 nan 0.000 0.455 50 T N 1.972 116.574 114.554 0.081 0.000 2.916 50 T HA 0.674 5.017 4.350 -0.012 0.000 0.305 50 T C -3.216 171.513 174.700 0.048 0.000 1.119 50 T CA -2.261 59.870 62.100 0.052 0.000 1.008 50 T CB 2.723 71.611 68.868 0.034 0.000 1.129 50 T HN 0.256 nan 8.240 nan 0.000 0.480 51 P HA 0.201 nan 4.420 nan 0.000 0.265 51 P C 1.234 178.550 177.300 0.026 0.000 1.187 51 P CA 1.166 64.289 63.100 0.038 0.000 0.766 51 P CB 0.051 31.771 31.700 0.034 0.000 0.820 52 G N 1.906 110.721 108.800 0.026 0.000 2.186 52 G HA2 -0.294 3.659 3.960 -0.012 0.000 0.266 52 G HA3 -0.294 3.659 3.960 -0.012 0.000 0.266 52 G C 0.456 175.358 174.900 0.003 0.000 0.982 52 G CA 0.607 45.714 45.100 0.013 0.000 0.670 52 G HN 0.907 nan 8.290 nan 0.000 0.533 53 S N -0.085 115.618 115.700 0.004 0.000 2.587 53 S HA 0.455 4.918 4.470 -0.012 0.000 0.260 53 S C -0.547 174.030 174.600 -0.038 0.000 1.353 53 S CA -0.262 57.931 58.200 -0.011 0.000 0.995 53 S CB 1.437 64.632 63.200 -0.008 0.000 0.912 53 S HN 0.028 nan 8.310 nan 0.000 0.568 54 P HA -0.061 nan 4.420 nan 0.000 0.216 54 P C 0.914 178.100 177.300 -0.189 0.000 1.150 54 P CA 1.409 64.454 63.100 -0.091 0.000 0.837 54 P CB -0.104 31.551 31.700 -0.076 0.000 0.786 55 H N -1.466 117.385 119.070 -0.366 0.000 2.395 55 H HA -0.004 4.545 4.556 -0.012 0.000 0.299 55 H C 1.907 176.878 175.328 -0.596 0.000 1.070 55 H CA 0.995 56.611 56.048 -0.719 0.000 1.356 55 H CB -0.572 28.385 29.762 -1.340 0.000 1.401 55 H HN 0.007 nan 8.280 nan 0.000 0.524 56 I N 0.529 120.987 120.570 -0.186 0.000 2.315 56 I HA -0.206 3.957 4.170 -0.012 0.000 0.248 56 I C 2.229 178.375 176.117 0.048 0.000 1.117 56 I CA 1.155 62.476 61.300 0.035 0.000 1.404 56 I CB -0.545 37.501 38.000 0.077 0.000 1.071 56 I HN 0.258 nan 8.210 nan 0.000 0.419 57 K N 0.870 121.260 120.400 -0.016 0.000 2.026 57 K HA -0.151 4.162 4.320 -0.012 0.000 0.208 57 K C 2.165 178.763 176.600 -0.004 0.000 1.048 57 K CA 1.593 57.876 56.287 -0.007 0.000 0.929 57 K CB 0.010 32.492 32.500 -0.030 0.000 0.713 57 K HN 0.252 nan 8.250 nan 0.000 0.439 58 A N 0.101 122.890 122.820 -0.052 0.000 1.930 58 A HA -0.199 4.114 4.320 -0.012 0.000 0.217 58 A C 1.839 179.463 177.584 0.066 0.000 1.175 58 A CA 1.703 53.720 52.037 -0.034 0.000 0.627 58 A CB -0.706 18.215 19.000 -0.131 0.000 0.815 58 A HN 0.426 nan 8.150 nan 0.000 0.443 59 H N -0.322 118.773 119.070 0.042 0.000 2.423 59 H HA 0.021 4.570 4.556 -0.013 0.000 0.297 59 H C 2.144 177.573 175.328 0.168 0.000 1.075 59 H CA 1.506 57.676 56.048 0.203 0.000 1.342 59 H CB -0.425 29.596 29.762 0.433 0.000 1.395 59 H HN 0.349 nan 8.280 nan 0.000 0.530 60 G N 0.278 109.133 108.800 0.091 0.000 2.422 60 G HA2 -0.236 3.716 3.960 -0.012 0.000 0.218 60 G HA3 -0.236 3.716 3.960 -0.012 0.000 0.218 60 G C 1.628 176.537 174.900 0.015 0.000 1.146 60 G CA 0.620 45.746 45.100 0.043 0.000 0.769 60 G HN 0.363 nan 8.290 nan 0.000 0.547 61 K N 0.373 120.785 120.400 0.019 0.000 2.032 61 K HA -0.077 4.236 4.320 -0.012 0.000 0.209 61 K C 2.583 179.192 176.600 0.015 0.000 1.048 61 K CA 1.370 57.673 56.287 0.025 0.000 0.927 61 K CB -0.152 32.361 32.500 0.021 0.000 0.712 61 K HN 0.197 nan 8.250 nan 0.000 0.441 62 K N 0.472 120.861 120.400 -0.019 0.000 2.026 62 K HA -0.113 4.200 4.320 -0.012 0.000 0.208 62 K C 2.143 178.710 176.600 -0.054 0.000 1.048 62 K CA 1.292 57.563 56.287 -0.026 0.000 0.929 62 K CB -0.163 32.328 32.500 -0.016 0.000 0.713 62 K HN -0.055 nan 8.250 nan 0.000 0.439 63 V N 1.394 121.225 119.914 -0.138 0.000 2.295 63 V HA -0.250 3.863 4.120 -0.012 0.000 0.246 63 V C 2.267 178.352 176.094 -0.014 0.000 1.049 63 V CA 1.512 63.765 62.300 -0.078 0.000 1.024 63 V CB -0.301 31.477 31.823 -0.076 0.000 0.648 63 V HN 0.358 nan 8.190 nan 0.000 0.447 64 M N 0.341 119.960 119.600 0.033 0.000 2.394 64 M HA 0.025 4.498 4.480 -0.012 0.000 0.264 64 M C 2.229 178.593 176.300 0.106 0.000 1.073 64 M CA 1.433 56.793 55.300 0.100 0.000 1.111 64 M CB -1.821 30.892 32.600 0.190 0.000 1.401 64 M HN 0.423 nan 8.290 nan 0.000 0.448 65 G N 0.127 108.973 108.800 0.076 0.000 2.418 65 G HA2 -0.142 3.810 3.960 -0.012 0.000 0.217 65 G HA3 -0.142 3.810 3.960 -0.012 0.000 0.217 65 G C 1.592 176.501 174.900 0.016 0.000 1.158 65 G CA 1.010 46.150 45.100 0.067 0.000 0.771 65 G HN 0.530 nan 8.290 nan 0.000 0.545 66 G N 1.000 109.792 108.800 -0.013 0.000 2.422 66 G HA2 -0.160 3.793 3.960 -0.012 0.000 0.218 66 G HA3 -0.160 3.793 3.960 -0.012 0.000 0.218 66 G C 1.642 176.474 174.900 -0.113 0.000 1.146 66 G CA 0.837 45.903 45.100 -0.056 0.000 0.769 66 G HN 0.328 nan 8.290 nan 0.000 0.547 67 I N 1.735 122.224 120.570 -0.134 0.000 2.315 67 I HA -0.076 4.087 4.170 -0.012 0.000 0.248 67 I C 3.219 179.094 176.117 -0.403 0.000 1.117 67 I CA 1.117 62.279 61.300 -0.230 0.000 1.404 67 I CB -1.246 36.612 38.000 -0.236 0.000 1.071 67 I HN 0.258 nan 8.210 nan 0.000 0.419 68 A N 0.899 123.514 122.820 -0.342 0.000 1.933 68 A HA -0.213 4.100 4.320 -0.012 0.000 0.218 68 A C 2.314 179.798 177.584 -0.166 0.000 1.175 68 A CA 1.404 53.257 52.037 -0.306 0.000 0.628 68 A CB -0.857 18.237 19.000 0.156 0.000 0.814 68 A HN 0.373 nan 8.150 nan 0.000 0.444 69 L N -0.080 121.089 121.223 -0.089 0.000 2.012 69 L HA -0.099 4.233 4.340 -0.012 0.000 0.210 69 L C 2.661 179.492 176.870 -0.065 0.000 1.073 69 L CA 2.399 57.205 54.840 -0.055 0.000 0.748 69 L CB -0.930 41.104 42.059 -0.041 0.000 0.891 69 L HN 0.336 nan 8.230 nan 0.000 0.431 70 A N -1.126 121.644 122.820 -0.084 0.000 1.908 70 A HA -0.153 4.160 4.320 -0.012 0.000 0.218 70 A C 2.263 179.921 177.584 0.123 0.000 1.181 70 A CA 2.028 54.046 52.037 -0.032 0.000 0.627 70 A CB -1.159 17.749 19.000 -0.154 0.000 0.818 70 A HN 0.345 nan 8.150 nan 0.000 0.445 71 V N 1.013 120.936 119.914 0.014 0.000 2.343 71 V HA -0.261 3.852 4.120 -0.012 0.000 0.247 71 V C 2.981 179.030 176.094 -0.074 0.000 1.051 71 V CA 2.427 64.635 62.300 -0.155 0.000 1.036 71 V CB -1.025 30.483 31.823 -0.526 0.000 0.654 71 V HN 0.824 nan 8.190 nan 0.000 0.451 72 S N -0.507 115.157 115.700 -0.060 0.000 2.423 72 S HA -0.116 4.347 4.470 -0.012 0.000 0.231 72 S C 1.532 176.128 174.600 -0.006 0.000 1.014 72 S CA 0.821 59.009 58.200 -0.019 0.000 0.965 72 S CB -0.212 62.984 63.200 -0.006 0.000 0.785 72 S HN 0.475 nan 8.310 nan 0.000 0.495 73 K N 0.867 121.267 120.400 -0.001 0.000 2.437 73 K HA 0.420 4.732 4.320 -0.012 0.000 0.205 73 K C 1.120 177.732 176.600 0.020 0.000 1.026 73 K CA -0.206 56.081 56.287 0.000 0.000 1.153 73 K CB -0.415 32.074 32.500 -0.019 0.000 0.863 73 K HN 0.466 nan 8.250 nan 0.000 0.502 74 I N 1.200 121.803 120.570 0.055 0.000 2.530 74 I HA -0.256 3.907 4.170 -0.012 0.000 0.257 74 I C 0.725 176.875 176.117 0.055 0.000 1.179 74 I CA 1.432 62.798 61.300 0.110 0.000 1.440 74 I CB 0.321 38.392 38.000 0.118 0.000 1.087 74 I HN 0.103 nan 8.210 nan 0.000 0.440 75 D N 0.275 120.690 120.400 0.024 0.000 2.347 75 D HA -0.068 4.565 4.640 -0.012 0.000 0.215 75 D C 0.151 176.453 176.300 0.003 0.000 0.976 75 D CA 0.824 54.831 54.000 0.013 0.000 0.884 75 D CB 0.088 40.891 40.800 0.006 0.000 0.915 75 D HN 0.335 nan 8.370 nan 0.000 0.526 76 D N -0.045 120.352 120.400 -0.004 0.000 2.752 76 D HA 0.084 4.717 4.640 -0.012 0.000 0.242 76 D C 0.992 177.272 176.300 -0.033 0.000 1.295 76 D CA -0.232 53.758 54.000 -0.017 0.000 0.846 76 D CB 0.079 40.870 40.800 -0.014 0.000 1.454 76 D HN -0.128 nan 8.370 nan 0.000 0.535 77 L N 1.601 122.794 121.223 -0.050 0.000 2.141 77 L HA -0.057 4.276 4.340 -0.012 0.000 0.209 77 L C 2.463 179.278 176.870 -0.092 0.000 1.094 77 L CA 0.902 55.688 54.840 -0.090 0.000 0.763 77 L CB -0.139 41.831 42.059 -0.148 0.000 0.908 77 L HN 0.261 nan 8.230 nan 0.000 0.437 78 K N -0.007 120.348 120.400 -0.074 0.000 2.020 78 K HA -0.210 4.103 4.320 -0.012 0.000 0.212 78 K C 2.035 178.607 176.600 -0.047 0.000 1.050 78 K CA 2.202 58.451 56.287 -0.064 0.000 0.929 78 K CB -0.174 32.299 32.500 -0.046 0.000 0.714 78 K HN 0.127 nan 8.250 nan 0.000 0.443 79 T N -0.235 114.299 114.554 -0.034 0.000 2.777 79 T HA -0.068 4.275 4.350 -0.012 0.000 0.266 79 T C 1.748 176.432 174.700 -0.027 0.000 1.040 79 T CA 1.329 63.415 62.100 -0.024 0.000 1.141 79 T CB -0.575 68.283 68.868 -0.017 0.000 0.868 79 T HN 0.570 nan 8.240 nan 0.000 0.444 80 G N 1.180 109.959 108.800 -0.035 0.000 2.442 80 G HA2 -0.100 3.853 3.960 -0.012 0.000 0.219 80 G HA3 -0.100 3.853 3.960 -0.012 0.000 0.219 80 G C 1.125 175.998 174.900 -0.046 0.000 1.141 80 G CA 0.510 45.588 45.100 -0.036 0.000 0.763 80 G HN 0.497 nan 8.290 nan 0.000 0.554 81 L N -0.186 120.997 121.223 -0.067 0.000 2.818 81 L HA 0.358 4.690 4.340 -0.012 0.000 0.243 81 L C 2.125 178.968 176.870 -0.045 0.000 1.185 81 L CA -0.379 54.415 54.840 -0.077 0.000 0.988 81 L CB 0.251 42.222 42.059 -0.147 0.000 1.292 81 L HN 0.122 nan 8.230 nan 0.000 0.519 82 M N 0.603 120.189 119.600 -0.022 0.000 2.108 82 M HA -0.212 4.261 4.480 -0.012 0.000 0.261 82 M C 2.052 178.374 176.300 0.038 0.000 1.066 82 M CA 2.012 57.316 55.300 0.007 0.000 1.107 82 M CB -0.135 32.470 32.600 0.007 0.000 1.356 82 M HN 0.207 nan 8.290 nan 0.000 0.406 83 E N -0.545 119.675 120.200 0.033 0.000 2.072 83 E HA -0.187 4.156 4.350 -0.012 0.000 0.191 83 E C 2.124 178.777 176.600 0.089 0.000 0.985 83 E CA 1.330 57.762 56.400 0.052 0.000 0.801 83 E CB -0.320 29.402 29.700 0.037 0.000 0.750 83 E HN 0.510 nan 8.360 nan 0.000 0.452 84 L N 0.698 121.970 121.223 0.081 0.000 2.046 84 L HA -0.173 4.160 4.340 -0.012 0.000 0.208 84 L C 2.751 179.757 176.870 0.227 0.000 1.077 84 L CA 0.985 55.913 54.840 0.147 0.000 0.747 84 L CB -0.443 41.647 42.059 0.052 0.000 0.896 84 L HN 0.170 nan 8.230 nan 0.000 0.432 85 S N -0.030 115.737 115.700 0.112 0.000 2.359 85 S HA -0.272 4.191 4.470 -0.012 0.000 0.224 85 S C 1.858 176.640 174.600 0.303 0.000 1.035 85 S CA 1.922 60.217 58.200 0.157 0.000 1.018 85 S CB -0.069 63.166 63.200 0.057 0.000 0.876 85 S HN 0.461 nan 8.310 nan 0.000 0.448 86 E N 0.609 120.957 120.200 0.246 0.000 2.153 86 E HA -0.168 4.175 4.350 -0.012 0.000 0.194 86 E C 2.076 178.860 176.600 0.307 0.000 0.988 86 E CA 1.473 58.058 56.400 0.307 0.000 0.811 86 E CB -0.432 29.366 29.700 0.163 0.000 0.746 86 E HN 0.558 nan 8.360 nan 0.000 0.466 87 Q N -0.459 119.478 119.800 0.229 0.000 2.046 87 Q HA -0.156 4.176 4.340 -0.012 0.000 0.200 87 Q C 1.608 177.666 176.000 0.097 0.000 0.975 87 Q CA 2.123 58.010 55.803 0.140 0.000 0.836 87 Q CB -0.384 28.413 28.738 0.098 0.000 0.896 87 Q HN 0.539 nan 8.270 nan 0.000 0.428 88 H N -0.808 118.373 119.070 0.186 0.000 2.423 88 H HA 0.132 4.683 4.556 -0.009 0.000 0.297 88 H C 1.632 177.013 175.328 0.088 0.000 1.075 88 H CA 1.340 57.515 56.048 0.212 0.000 1.342 88 H CB -0.118 29.880 29.762 0.394 0.000 1.395 88 H HN 0.405 nan 8.280 nan 0.000 0.530 89 A N 0.052 122.999 122.820 0.213 0.000 1.841 89 A HA -0.153 4.160 4.320 -0.012 0.000 0.214 89 A C 1.735 179.025 177.584 -0.490 0.000 1.195 89 A CA 1.482 53.301 52.037 -0.363 0.000 0.611 89 A CB -0.785 18.140 19.000 -0.124 0.000 0.835 89 A HN 0.402 nan 8.150 nan 0.000 0.443 90 Y N -1.050 119.216 120.300 -0.056 0.000 2.230 90 Y HA 0.049 4.591 4.550 -0.012 0.000 0.294 90 Y C 2.489 178.347 175.900 -0.070 0.000 1.120 90 Y CA 1.263 59.324 58.100 -0.064 0.000 1.129 90 Y CB -0.044 38.399 38.460 -0.028 0.000 1.040 90 Y HN 0.054 nan 8.280 nan 0.000 0.519 91 K N 0.850 121.300 120.400 0.084 0.000 2.001 91 K HA -0.062 4.251 4.320 -0.012 0.000 0.208 91 K C 1.722 178.282 176.600 -0.067 0.000 1.048 91 K CA 1.527 57.816 56.287 0.002 0.000 0.932 91 K CB -0.547 31.953 32.500 0.000 0.000 0.715 91 K HN 0.334 nan 8.250 nan 0.000 0.437 92 L N 0.043 121.207 121.223 -0.099 0.000 2.408 92 L HA 0.143 4.476 4.340 -0.012 0.000 0.215 92 L C 0.385 177.197 176.870 -0.097 0.000 1.081 92 L CA -0.095 54.665 54.840 -0.132 0.000 0.840 92 L CB 0.019 41.945 42.059 -0.222 0.000 1.002 92 L HN 0.073 nan 8.230 nan 0.000 0.468 93 R N 0.451 120.863 120.500 -0.147 0.000 3.333 93 R HA -0.133 4.200 4.340 -0.012 0.000 0.256 93 R C -0.606 175.630 176.300 -0.107 0.000 1.010 93 R CA 0.168 56.152 56.100 -0.194 0.000 0.680 93 R CB -2.643 27.580 30.300 -0.128 0.000 1.102 93 R HN 0.126 nan 8.270 nan 0.000 0.440 94 V N 1.650 121.454 119.914 -0.184 0.000 2.455 94 V HA 0.027 4.140 4.120 -0.012 0.000 0.273 94 V C 1.103 177.036 176.094 -0.268 0.000 1.045 94 V CA -0.475 61.563 62.300 -0.437 0.000 0.976 94 V CB 1.406 32.921 31.823 -0.512 0.000 0.993 94 V HN 0.149 nan 8.190 nan 0.000 0.475 95 D N 8.598 128.888 120.400 -0.182 0.000 2.487 95 D HA 0.036 4.669 4.640 -0.012 0.000 0.243 95 D C -1.142 174.970 176.300 -0.313 0.000 1.154 95 D CA -1.556 52.382 54.000 -0.104 0.000 0.876 95 D CB 1.771 42.572 40.800 0.001 0.000 1.161 95 D HN 0.257 nan 8.370 nan 0.000 0.478 96 P HA -0.171 nan 4.420 nan 0.000 0.219 96 P C 1.036 178.155 177.300 -0.303 0.000 1.146 96 P CA 1.235 64.113 63.100 -0.370 0.000 0.808 96 P CB 0.008 31.668 31.700 -0.066 0.000 0.779 97 A N 0.606 123.324 122.820 -0.170 0.000 1.986 97 A HA -0.229 4.084 4.320 -0.012 0.000 0.220 97 A C 2.145 179.642 177.584 -0.144 0.000 1.171 97 A CA 1.685 53.658 52.037 -0.106 0.000 0.640 97 A CB -1.291 17.678 19.000 -0.052 0.000 0.811 97 A HN 0.209 nan 8.150 nan 0.000 0.451 98 N N -0.963 117.579 118.700 -0.264 0.000 2.396 98 N HA -0.068 4.664 4.740 -0.012 0.000 0.180 98 N C 1.091 176.527 175.510 -0.124 0.000 1.028 98 N CA 0.996 53.922 53.050 -0.207 0.000 0.893 98 N CB -0.328 38.008 38.487 -0.251 0.000 0.967 98 N HN 0.478 nan 8.380 nan 0.000 0.440 99 F N 2.047 121.950 119.950 -0.078 0.000 2.234 99 F HA -0.004 4.508 4.527 -0.024 0.000 0.299 99 F C 2.252 178.005 175.800 -0.078 0.000 1.087 99 F CA 0.570 58.515 58.000 -0.092 0.000 1.340 99 F CB -0.432 38.487 39.000 -0.134 0.000 1.031 99 F HN -0.060 nan 8.300 nan 0.000 0.500 100 K N 0.305 120.756 120.400 0.085 0.000 2.057 100 K HA -0.126 4.186 4.320 -0.012 0.000 0.207 100 K C 2.142 178.735 176.600 -0.011 0.000 1.049 100 K CA 1.515 57.823 56.287 0.035 0.000 0.931 100 K CB -0.476 32.029 32.500 0.008 0.000 0.714 100 K HN 0.252 nan 8.250 nan 0.000 0.440 101 I N 1.036 121.545 120.570 -0.102 0.000 2.179 101 I HA -0.285 3.877 4.170 -0.012 0.000 0.242 101 I C 2.411 178.426 176.117 -0.170 0.000 1.088 101 I CA 0.870 61.992 61.300 -0.296 0.000 1.357 101 I CB -0.226 37.491 38.000 -0.471 0.000 1.051 101 I HN 0.104 nan 8.210 nan 0.000 0.409 102 L N 1.049 122.245 121.223 -0.046 0.000 2.141 102 L HA -0.135 4.198 4.340 -0.012 0.000 0.209 102 L C 2.068 178.965 176.870 0.045 0.000 1.094 102 L CA 1.757 56.614 54.840 0.028 0.000 0.763 102 L CB -0.876 41.244 42.059 0.101 0.000 0.908 102 L HN 0.176 nan 8.230 nan 0.000 0.437 103 N N -0.665 118.070 118.700 0.057 0.000 2.104 103 N HA -0.263 4.470 4.740 -0.012 0.000 0.190 103 N C 1.865 177.427 175.510 0.086 0.000 1.024 103 N CA 1.648 54.735 53.050 0.062 0.000 0.853 103 N CB -0.501 38.026 38.487 0.067 0.000 1.008 103 N HN 0.604 nan 8.380 nan 0.000 0.424 104 H N 0.270 119.348 119.070 0.015 0.000 2.321 104 H HA 0.009 4.557 4.556 -0.013 0.000 0.300 104 H C 1.927 177.282 175.328 0.044 0.000 1.087 104 H CA 1.867 57.941 56.048 0.044 0.000 1.319 104 H CB -0.437 29.352 29.762 0.045 0.000 1.379 104 H HN 0.164 nan 8.280 nan 0.000 0.501 105 C N 0.074 119.356 119.300 -0.029 0.000 2.425 105 C HA -0.062 4.391 4.460 -0.012 0.000 0.277 105 C C 2.925 177.867 174.990 -0.081 0.000 1.280 105 C CA 0.900 59.885 59.018 -0.054 0.000 1.744 105 C CB -1.055 26.720 27.740 0.058 0.000 1.989 105 C HN 0.599 nan 8.230 nan 0.000 0.491 106 I N 0.706 121.250 120.570 -0.043 0.000 2.286 106 I HA -0.214 3.949 4.170 -0.012 0.000 0.248 106 I C 2.378 178.412 176.117 -0.139 0.000 1.115 106 I CA 1.514 62.787 61.300 -0.045 0.000 1.392 106 I CB -0.357 37.648 38.000 0.008 0.000 1.065 106 I HN 0.351 nan 8.210 nan 0.000 0.418 107 L N -0.345 120.774 121.223 -0.174 0.000 2.056 107 L HA -0.165 4.168 4.340 -0.012 0.000 0.207 107 L C 2.589 179.241 176.870 -0.362 0.000 1.078 107 L CA 0.889 55.546 54.840 -0.304 0.000 0.749 107 L CB -0.640 41.338 42.059 -0.135 0.000 0.901 107 L HN 0.082 nan 8.230 nan 0.000 0.433 108 V N -0.497 119.241 119.914 -0.293 0.000 2.295 108 V HA -0.244 3.869 4.120 -0.012 0.000 0.246 108 V C 2.487 178.481 176.094 -0.166 0.000 1.049 108 V CA 1.483 63.652 62.300 -0.218 0.000 1.024 108 V CB -0.238 31.450 31.823 -0.226 0.000 0.648 108 V HN 0.176 nan 8.190 nan 0.000 0.447 109 V N -0.037 119.791 119.914 -0.144 0.000 2.255 109 V HA -0.296 3.817 4.120 -0.012 0.000 0.247 109 V C 2.188 178.208 176.094 -0.124 0.000 1.051 109 V CA 2.461 64.703 62.300 -0.097 0.000 1.018 109 V CB -0.516 31.279 31.823 -0.046 0.000 0.641 109 V HN 0.447 nan 8.190 nan 0.000 0.445 110 I N -0.241 120.207 120.570 -0.204 0.000 2.286 110 I HA -0.236 3.927 4.170 -0.012 0.000 0.248 110 I C 2.704 178.679 176.117 -0.235 0.000 1.115 110 I CA 1.693 62.874 61.300 -0.198 0.000 1.392 110 I CB -0.450 37.293 38.000 -0.428 0.000 1.065 110 I HN 0.298 nan 8.210 nan 0.000 0.418 111 S N 0.320 115.796 115.700 -0.373 0.000 2.383 111 S HA -0.222 4.240 4.470 -0.012 0.000 0.229 111 S C 2.188 176.780 174.600 -0.014 0.000 1.030 111 S CA 2.315 60.472 58.200 -0.072 0.000 1.002 111 S CB -0.447 62.772 63.200 0.032 0.000 0.829 111 S HN 0.663 nan 8.310 nan 0.000 0.467 112 T N -0.694 113.818 114.554 -0.069 0.000 2.857 112 T HA 0.068 4.411 4.350 -0.012 0.000 0.266 112 T C 1.795 176.415 174.700 -0.133 0.000 1.048 112 T CA 1.129 63.186 62.100 -0.071 0.000 1.139 112 T CB -0.301 68.522 68.868 -0.074 0.000 0.874 112 T HN 0.404 nan 8.240 nan 0.000 0.455 113 M N -0.404 119.067 119.600 -0.215 0.000 2.394 113 M HA 0.324 4.797 4.480 -0.012 0.000 0.266 113 M C -0.035 175.809 176.300 -0.760 0.000 1.098 113 M CA 0.811 55.801 55.300 -0.517 0.000 1.149 113 M CB 0.410 32.613 32.600 -0.661 0.000 1.369 113 M HN 0.174 nan 8.290 nan 0.000 0.450 114 F N -0.180 119.747 119.950 -0.038 0.000 2.564 114 F HA 0.314 4.834 4.527 -0.012 0.000 0.329 114 F C -1.859 173.977 175.800 0.061 0.000 1.458 114 F CA -1.953 56.047 58.000 -0.000 0.000 1.117 114 F CB -0.018 38.974 39.000 -0.013 0.000 1.383 114 F HN -0.108 nan 8.300 nan 0.000 0.571 115 P HA -0.174 nan 4.420 nan 0.000 0.218 115 P C 1.134 178.532 177.300 0.163 0.000 1.149 115 P CA 1.522 64.719 63.100 0.161 0.000 0.817 115 P CB 0.347 32.098 31.700 0.085 0.000 0.785 116 K N 0.148 120.630 120.400 0.137 0.000 2.097 116 K HA -0.123 4.190 4.320 -0.012 0.000 0.205 116 K C 2.033 178.709 176.600 0.126 0.000 1.050 116 K CA 1.383 57.736 56.287 0.110 0.000 0.938 116 K CB -0.277 32.275 32.500 0.086 0.000 0.718 116 K HN 0.165 nan 8.250 nan 0.000 0.442 117 E N 0.341 120.645 120.200 0.174 0.000 2.158 117 E HA -0.077 4.265 4.350 -0.012 0.000 0.191 117 E C 0.395 177.114 176.600 0.199 0.000 0.982 117 E CA 0.432 56.920 56.400 0.148 0.000 0.823 117 E CB -0.033 29.737 29.700 0.116 0.000 0.766 117 E HN 0.086 nan 8.360 nan 0.000 0.468 118 F N 2.893 122.888 119.950 0.075 0.000 2.659 118 F HA 0.101 4.619 4.527 -0.015 0.000 0.360 118 F C 0.332 176.175 175.800 0.073 0.000 1.218 118 F CA -0.648 57.391 58.000 0.065 0.000 1.317 118 F CB -0.941 38.096 39.000 0.063 0.000 1.697 118 F HN -0.184 nan 8.300 nan 0.000 0.637 119 T N 1.021 115.529 114.554 -0.076 0.000 2.748 119 T HA 0.166 4.509 4.350 -0.012 0.000 0.304 119 T C -1.536 173.028 174.700 -0.226 0.000 1.041 119 T CA -1.305 60.730 62.100 -0.109 0.000 1.033 119 T CB 0.925 69.765 68.868 -0.047 0.000 0.995 119 T HN 0.146 nan 8.240 nan 0.000 0.536 120 P HA -0.043 nan 4.420 nan 0.000 0.218 120 P C 1.219 178.440 177.300 -0.132 0.000 1.148 120 P CA 1.035 64.052 63.100 -0.138 0.000 0.822 120 P CB 0.034 31.681 31.700 -0.088 0.000 0.784 121 E N -0.514 119.629 120.200 -0.095 0.000 2.107 121 E HA -0.070 4.273 4.350 -0.012 0.000 0.191 121 E C 2.130 178.697 176.600 -0.054 0.000 0.982 121 E CA 1.190 57.552 56.400 -0.063 0.000 0.809 121 E CB -0.868 28.807 29.700 -0.040 0.000 0.756 121 E HN 0.121 nan 8.360 nan 0.000 0.459 122 A N 0.546 123.320 122.820 -0.078 0.000 1.902 122 A HA -0.266 4.047 4.320 -0.012 0.000 0.217 122 A C 2.018 179.586 177.584 -0.028 0.000 1.181 122 A CA 1.937 53.952 52.037 -0.038 0.000 0.623 122 A CB -0.846 18.151 19.000 -0.004 0.000 0.818 122 A HN 0.460 nan 8.150 nan 0.000 0.443 123 H N -1.369 117.455 119.070 -0.411 0.000 2.321 123 H HA -0.082 4.466 4.556 -0.013 0.000 0.300 123 H C 2.097 177.389 175.328 -0.060 0.000 1.087 123 H CA 1.406 57.220 56.048 -0.391 0.000 1.319 123 H CB 0.052 29.415 29.762 -0.665 0.000 1.379 123 H HN 0.228 nan 8.280 nan 0.000 0.501 124 V N -0.082 119.842 119.914 0.015 0.000 2.343 124 V HA -0.218 3.894 4.120 -0.012 0.000 0.247 124 V C 2.212 178.349 176.094 0.072 0.000 1.051 124 V CA 2.258 64.555 62.300 -0.005 0.000 1.036 124 V CB -0.322 31.465 31.823 -0.061 0.000 0.654 124 V HN 0.459 nan 8.190 nan 0.000 0.451 125 S N -0.128 115.613 115.700 0.068 0.000 2.371 125 S HA -0.110 4.353 4.470 -0.012 0.000 0.224 125 S C 1.710 176.399 174.600 0.149 0.000 1.029 125 S CA 1.637 59.887 58.200 0.083 0.000 0.978 125 S CB -0.361 62.864 63.200 0.042 0.000 0.833 125 S HN 0.511 nan 8.310 nan 0.000 0.466 126 L N 2.020 123.358 121.223 0.193 0.000 2.201 126 L HA -0.059 4.274 4.340 -0.012 0.000 0.212 126 L C 1.743 178.799 176.870 0.311 0.000 1.105 126 L CA 1.634 56.633 54.840 0.264 0.000 0.775 126 L CB -0.581 41.669 42.059 0.318 0.000 0.913 126 L HN 0.153 nan 8.230 nan 0.000 0.440 127 D N -0.709 119.864 120.400 0.289 0.000 2.117 127 D HA -0.193 4.440 4.640 -0.012 0.000 0.198 127 D C 2.114 178.511 176.300 0.161 0.000 0.982 127 D CA 1.334 55.481 54.000 0.246 0.000 0.828 127 D CB 0.101 41.065 40.800 0.272 0.000 0.967 127 D HN 0.270 nan 8.370 nan 0.000 0.464 128 K N -0.706 119.780 120.400 0.144 0.000 2.063 128 K HA -0.148 4.165 4.320 -0.012 0.000 0.208 128 K C 2.084 178.748 176.600 0.107 0.000 1.048 128 K CA 0.987 57.333 56.287 0.098 0.000 0.928 128 K CB -0.359 32.191 32.500 0.084 0.000 0.713 128 K HN 0.215 nan 8.250 nan 0.000 0.442 129 F N 1.826 121.780 119.950 0.007 0.000 2.102 129 F HA -0.165 4.359 4.527 -0.004 0.000 0.298 129 F C 1.789 177.561 175.800 -0.045 0.000 1.105 129 F CA 1.342 59.327 58.000 -0.026 0.000 1.239 129 F CB -0.240 38.742 39.000 -0.029 0.000 0.991 129 F HN -0.119 nan 8.300 nan 0.000 0.474 130 L N -0.562 120.647 121.223 -0.024 0.000 2.141 130 L HA -0.199 4.134 4.340 -0.012 0.000 0.209 130 L C 2.504 179.267 176.870 -0.179 0.000 1.094 130 L CA 1.268 56.004 54.840 -0.172 0.000 0.763 130 L CB -0.777 41.292 42.059 0.016 0.000 0.908 130 L HN 0.118 nan 8.230 nan 0.000 0.437 131 S N -0.097 115.553 115.700 -0.082 0.000 2.383 131 S HA -0.108 4.355 4.470 -0.012 0.000 0.227 131 S C 2.015 176.532 174.600 -0.139 0.000 1.026 131 S CA 1.144 59.299 58.200 -0.076 0.000 0.981 131 S CB -0.421 62.766 63.200 -0.022 0.000 0.818 131 S HN 0.612 nan 8.310 nan 0.000 0.472 132 G N 1.256 109.951 108.800 -0.174 0.000 2.418 132 G HA2 -0.143 3.810 3.960 -0.012 0.000 0.217 132 G HA3 -0.143 3.810 3.960 -0.012 0.000 0.217 132 G C 1.446 176.160 174.900 -0.310 0.000 1.158 132 G CA 0.872 45.847 45.100 -0.208 0.000 0.771 132 G HN 0.413 nan 8.290 nan 0.000 0.545 133 V N 1.602 121.236 119.914 -0.467 0.000 2.332 133 V HA -0.168 3.945 4.120 -0.012 0.000 0.248 133 V C 3.340 179.157 176.094 -0.463 0.000 1.055 133 V CA 2.083 64.073 62.300 -0.516 0.000 1.038 133 V CB -0.872 30.564 31.823 -0.645 0.000 0.651 133 V HN 0.478 nan 8.190 nan 0.000 0.450 134 A N -0.288 122.300 122.820 -0.386 0.000 1.908 134 A HA -0.217 4.096 4.320 -0.012 0.000 0.218 134 A C 2.167 179.587 177.584 -0.273 0.000 1.181 134 A CA 2.185 54.008 52.037 -0.356 0.000 0.627 134 A CB -0.605 18.333 19.000 -0.103 0.000 0.818 134 A HN 0.450 nan 8.150 nan 0.000 0.445 135 L N -0.297 120.803 121.223 -0.205 0.000 2.046 135 L HA -0.033 4.300 4.340 -0.012 0.000 0.208 135 L C 2.678 179.425 176.870 -0.204 0.000 1.077 135 L CA 2.160 56.901 54.840 -0.166 0.000 0.747 135 L CB -0.861 41.126 42.059 -0.120 0.000 0.896 135 L HN 0.346 nan 8.230 nan 0.000 0.432 136 A N -0.594 122.086 122.820 -0.234 0.000 1.902 136 A HA -0.174 4.139 4.320 -0.012 0.000 0.217 136 A C 2.264 179.693 177.584 -0.258 0.000 1.181 136 A CA 1.902 53.809 52.037 -0.217 0.000 0.623 136 A CB -0.925 17.942 19.000 -0.222 0.000 0.818 136 A HN 0.494 nan 8.150 nan 0.000 0.443 137 L N -0.971 120.016 121.223 -0.393 0.000 2.191 137 L HA -0.169 4.164 4.340 -0.012 0.000 0.212 137 L C 2.683 179.298 176.870 -0.425 0.000 1.103 137 L CA 0.882 55.447 54.840 -0.458 0.000 0.769 137 L CB -0.309 41.181 42.059 -0.949 0.000 0.908 137 L HN 0.449 nan 8.230 nan 0.000 0.438 138 A N -0.872 121.659 122.820 -0.481 0.000 2.251 138 A HA -0.079 4.234 4.320 -0.012 0.000 0.209 138 A C 1.982 179.377 177.584 -0.314 0.000 1.187 138 A CA 0.522 52.084 52.037 -0.792 0.000 0.823 138 A CB -0.160 18.518 19.000 -0.536 0.000 0.846 138 A HN 0.321 nan 8.150 nan 0.000 0.486 139 E N 1.046 121.154 120.200 -0.155 0.000 2.097 139 E HA -0.192 4.151 4.350 -0.012 0.000 0.196 139 E C 1.601 178.249 176.600 0.080 0.000 1.000 139 E CA 1.410 57.792 56.400 -0.030 0.000 0.804 139 E CB -0.071 29.609 29.700 -0.033 0.000 0.740 139 E HN 0.381 nan 8.360 nan 0.000 0.454 140 R N -0.400 120.206 120.500 0.178 0.000 2.310 140 R HA 0.033 4.366 4.340 -0.012 0.000 0.202 140 R C 1.332 177.851 176.300 0.364 0.000 0.933 140 R CA 0.130 56.406 56.100 0.293 0.000 1.054 140 R CB -0.452 30.063 30.300 0.358 0.000 0.985 140 R HN 0.305 nan 8.270 nan 0.000 0.489 141 Y N 1.605 121.923 120.300 0.029 0.000 2.145 141 Y HA -0.151 4.398 4.550 -0.002 0.000 0.286 141 Y C 1.355 177.218 175.900 -0.062 0.000 1.145 141 Y CA 1.102 59.166 58.100 -0.059 0.000 1.148 141 Y CB 0.127 38.572 38.460 -0.026 0.000 0.981 141 Y HN 0.103 nan 8.280 nan 0.000 0.507 142 R N 0.000 120.595 120.500 0.159 0.000 2.786 142 R HA 0.000 4.333 4.340 -0.012 0.000 0.208 142 R CA 0.000 56.152 56.100 0.086 0.000 0.921 142 R CB 0.000 30.340 30.300 0.066 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535