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 3ach_1_A DATA FIRST_RESID 11 DATA SEQUENCE RAVVEAPVEH APIGKATLPS TFEDSTRQGW AWDATSGVQS ALTIKDANES DATA SEQUENCE KAISWEVKYP EVKPVDGWAS APRIMLGNVN TTRGNNKYLT FDFYLKPTQA DATA SEQUENCE SKGSLTISLA FAPPSLGFWA QATGDVNIPL SSLSKMKKTT DGLYHFQVKY DATA SEQUENCE DLDKINDGKV LTANTVLRDI TIVVADGNSD FAGTMYLDNI RFE 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.296 176.300 -0.006 0.000 0.893 11 R CA 0.000 56.094 56.100 -0.011 0.000 0.921 11 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 12 A N 1.454 124.271 122.820 -0.005 0.000 2.398 12 A HA 0.615 4.896 4.320 -0.064 0.000 0.301 12 A C -1.031 176.548 177.584 -0.008 0.000 1.041 12 A CA -0.784 51.252 52.037 -0.002 0.000 0.711 12 A CB 2.112 21.114 19.000 0.003 0.000 1.240 12 A HN 0.398 nan 8.150 nan 0.000 0.420 13 V N 3.097 123.001 119.914 -0.017 0.000 2.406 13 V HA 0.511 4.592 4.120 -0.064 0.000 0.272 13 V C 0.180 176.259 176.094 -0.025 0.000 1.043 13 V CA -0.243 62.037 62.300 -0.033 0.000 0.915 13 V CB 0.779 32.562 31.823 -0.067 0.000 0.988 13 V HN 1.036 nan 8.190 nan 0.000 0.466 14 V N 2.677 122.580 119.914 -0.018 0.000 2.789 14 V HA 0.931 5.013 4.120 -0.064 0.000 0.311 14 V C -0.579 175.509 176.094 -0.009 0.000 1.073 14 V CA -0.638 61.660 62.300 -0.004 0.000 0.921 14 V CB 1.781 33.606 31.823 0.004 0.000 1.009 14 V HN 0.976 nan 8.190 nan 0.000 0.426 15 E N 3.581 123.780 120.200 -0.001 0.000 2.442 15 E HA 0.874 5.185 4.350 -0.064 0.000 0.261 15 E C -0.224 176.377 176.600 0.002 0.000 0.935 15 E CA -1.079 55.319 56.400 -0.005 0.000 0.856 15 E CB 1.825 31.516 29.700 -0.014 0.000 1.571 15 E HN 1.149 nan 8.360 nan 0.000 0.431 16 A N 0.613 123.430 122.820 -0.004 0.000 2.346 16 A HA 0.428 4.710 4.320 -0.064 0.000 0.252 16 A C -2.146 175.433 177.584 -0.008 0.000 1.089 16 A CA -0.981 51.053 52.037 -0.004 0.000 0.797 16 A CB -0.816 18.179 19.000 -0.008 0.000 1.047 16 A HN 0.442 nan 8.150 nan 0.000 0.494 17 P HA 0.243 nan 4.420 nan 0.000 0.265 17 P C -0.495 176.771 177.300 -0.057 0.000 1.187 17 P CA 0.159 63.248 63.100 -0.020 0.000 0.766 17 P CB 0.470 32.164 31.700 -0.010 0.000 0.820 18 V N 0.266 120.104 119.914 -0.126 0.000 2.823 18 V HA 0.426 4.508 4.120 -0.064 0.000 0.312 18 V C -0.314 175.604 176.094 -0.294 0.000 1.072 18 V CA -0.881 61.294 62.300 -0.209 0.000 0.937 18 V CB 2.179 33.863 31.823 -0.233 0.000 1.013 18 V HN 0.462 nan 8.190 nan 0.000 0.430 19 E N 4.049 124.128 120.200 -0.201 0.000 1.924 19 E HA 0.259 4.571 4.350 -0.064 0.000 0.261 19 E C -0.428 176.109 176.600 -0.105 0.000 1.088 19 E CA -0.561 55.769 56.400 -0.117 0.000 0.909 19 E CB -0.040 29.631 29.700 -0.049 0.000 1.112 19 E HN 0.867 nan 8.360 nan 0.000 0.425 20 H N 1.049 120.140 119.070 0.035 0.000 2.679 20 H HA 0.159 4.677 4.556 -0.063 0.000 0.369 20 H C 0.527 175.863 175.328 0.013 0.000 1.178 20 H CA 0.032 56.090 56.048 0.018 0.000 1.419 20 H CB 0.900 30.664 29.762 0.004 0.000 1.458 20 H HN 0.545 nan 8.280 nan 0.000 0.605 21 A N 3.000 125.908 122.820 0.146 0.000 2.475 21 A HA 0.165 4.447 4.320 -0.064 0.000 0.239 21 A C -1.984 175.656 177.584 0.094 0.000 1.087 21 A CA -0.953 51.138 52.037 0.090 0.000 0.779 21 A CB -0.754 18.283 19.000 0.062 0.000 1.036 21 A HN 0.459 nan 8.150 nan 0.000 0.506 22 P HA 0.016 nan 4.420 nan 0.000 0.266 22 P C 0.834 178.175 177.300 0.067 0.000 1.195 22 P CA -0.088 63.052 63.100 0.067 0.000 0.768 22 P CB 0.334 32.069 31.700 0.058 0.000 0.838 23 I N 2.851 123.452 120.570 0.052 0.000 2.286 23 I HA -0.058 4.074 4.170 -0.064 0.000 0.248 23 I C 1.270 177.420 176.117 0.055 0.000 1.115 23 I CA 2.234 63.557 61.300 0.038 0.000 1.392 23 I CB -1.169 36.839 38.000 0.014 0.000 1.065 23 I HN 0.694 nan 8.210 nan 0.000 0.418 24 G N 0.580 109.410 108.800 0.051 0.000 2.575 24 G HA2 -0.330 3.592 3.960 -0.064 0.000 0.267 24 G HA3 -0.330 3.592 3.960 -0.064 0.000 0.267 24 G C -0.126 174.790 174.900 0.026 0.000 1.264 24 G CA 0.278 45.407 45.100 0.047 0.000 0.935 24 G HN 0.545 nan 8.290 nan 0.000 0.568 25 K N 0.041 120.453 120.400 0.020 0.000 2.371 25 K HA 0.687 4.969 4.320 -0.064 0.000 0.251 25 K C 0.383 176.972 176.600 -0.017 0.000 0.934 25 K CA -0.184 56.102 56.287 -0.002 0.000 0.798 25 K CB 2.086 34.585 32.500 -0.000 0.000 1.204 25 K HN 1.218 nan 8.250 nan 0.000 0.427 26 A N 2.008 124.797 122.820 -0.052 0.000 2.573 26 A HA 0.116 4.397 4.320 -0.064 0.000 0.250 26 A C -0.375 177.179 177.584 -0.050 0.000 1.049 26 A CA 0.681 52.662 52.037 -0.094 0.000 0.767 26 A CB -0.370 18.552 19.000 -0.131 0.000 0.965 26 A HN 0.564 nan 8.150 nan 0.000 0.514 27 T N 3.355 117.888 114.554 -0.035 0.000 2.971 27 T HA 0.563 4.875 4.350 -0.064 0.000 0.304 27 T C -0.696 174.017 174.700 0.021 0.000 1.038 27 T CA -0.293 61.803 62.100 -0.007 0.000 1.007 27 T CB 0.913 69.769 68.868 -0.020 0.000 1.055 27 T HN 0.506 nan 8.240 nan 0.000 0.451 28 L N 3.770 125.022 121.223 0.048 0.000 2.385 28 L HA 0.545 4.847 4.340 -0.064 0.000 0.273 28 L C -2.113 174.805 176.870 0.080 0.000 0.990 28 L CA -2.080 52.810 54.840 0.084 0.000 0.821 28 L CB 1.771 43.917 42.059 0.146 0.000 1.279 28 L HN 0.431 nan 8.230 nan 0.000 0.412 29 P HA 0.182 nan 4.420 nan 0.000 0.271 29 P C -0.944 176.345 177.300 -0.018 0.000 1.218 29 P CA -0.325 62.807 63.100 0.052 0.000 0.780 29 P CB 0.702 32.434 31.700 0.053 0.000 0.901 30 S N 0.683 116.352 115.700 -0.051 0.000 2.411 30 S HA 0.238 4.670 4.470 -0.064 0.000 0.294 30 S C 1.133 175.415 174.600 -0.531 0.000 1.115 30 S CA -0.312 57.692 58.200 -0.326 0.000 1.071 30 S CB 0.340 63.394 63.200 -0.243 0.000 0.967 30 S HN 0.676 nan 8.310 nan 0.000 0.488 31 T N -0.633 113.617 114.554 -0.507 0.000 2.990 31 T HA 0.199 4.511 4.350 -0.064 0.000 0.250 31 T C 0.550 175.158 174.700 -0.153 0.000 1.041 31 T CA -0.159 61.798 62.100 -0.239 0.000 1.010 31 T CB -0.611 68.214 68.868 -0.071 0.000 1.003 31 T HN 0.457 nan 8.240 nan 0.000 0.499 32 F N 1.322 121.307 119.950 0.058 0.000 3.006 32 F HA -0.157 4.331 4.527 -0.064 0.000 0.289 32 F C 1.027 176.848 175.800 0.035 0.000 0.772 32 F CA 0.540 58.568 58.000 0.046 0.000 1.162 32 F CB -2.277 36.740 39.000 0.028 0.000 1.382 32 F HN 0.248 nan 8.300 nan 0.000 0.406 33 E N 0.653 120.906 120.200 0.089 0.000 2.418 33 E HA -0.113 4.199 4.350 -0.064 0.000 0.197 33 E C 1.688 178.326 176.600 0.064 0.000 1.026 33 E CA 1.275 57.719 56.400 0.073 0.000 0.862 33 E CB -0.269 29.455 29.700 0.040 0.000 0.799 33 E HN 0.722 nan 8.360 nan 0.000 0.518 34 D N -1.117 119.323 120.400 0.067 0.000 2.328 34 D HA 0.037 4.639 4.640 -0.064 0.000 0.221 34 D C 0.158 176.502 176.300 0.073 0.000 1.072 34 D CA -0.040 53.994 54.000 0.058 0.000 0.850 34 D CB 0.173 41.000 40.800 0.044 0.000 0.922 34 D HN -0.251 nan 8.370 nan 0.000 0.516 35 S N -1.181 114.578 115.700 0.099 0.000 3.380 35 S HA -0.191 4.241 4.470 -0.064 0.000 0.300 35 S C 0.562 175.229 174.600 0.112 0.000 1.255 35 S CA 1.166 59.426 58.200 0.100 0.000 0.963 35 S CB -2.343 60.896 63.200 0.064 0.000 1.106 35 S HN 0.873 nan 8.310 nan 0.000 0.629 36 T N -1.795 112.845 114.554 0.143 0.000 2.937 36 T HA 0.616 4.928 4.350 -0.064 0.000 0.283 36 T C 0.662 175.521 174.700 0.265 0.000 1.012 36 T CA -1.066 61.123 62.100 0.150 0.000 0.997 36 T CB 1.200 70.137 68.868 0.115 0.000 1.136 36 T HN 0.158 nan 8.240 nan 0.000 0.551 37 R N 0.167 120.807 120.500 0.233 0.000 2.323 37 R HA 0.080 4.381 4.340 -0.064 0.000 0.198 37 R C 0.501 177.100 176.300 0.499 0.000 0.988 37 R CA 0.124 56.437 56.100 0.355 0.000 1.041 37 R CB -0.379 30.011 30.300 0.150 0.000 0.926 37 R HN 0.737 nan 8.270 nan 0.000 0.476 38 Q N -0.723 119.249 119.800 0.285 0.000 2.434 38 Q HA -0.246 4.056 4.340 -0.064 0.000 0.299 38 Q C 0.579 176.656 176.000 0.127 0.000 1.286 38 Q CA 0.441 56.341 55.803 0.163 0.000 0.872 38 Q CB -1.590 27.166 28.738 0.031 0.000 1.193 38 Q HN 0.741 nan 8.270 nan 0.000 0.466 39 G N -2.185 106.657 108.800 0.068 0.000 2.176 39 G HA2 -0.296 3.626 3.960 -0.064 0.000 0.253 39 G HA3 -0.296 3.626 3.960 -0.064 0.000 0.253 39 G C -0.291 174.518 174.900 -0.152 0.000 0.979 39 G CA 0.061 45.114 45.100 -0.080 0.000 0.641 39 G HN 0.342 nan 8.290 nan 0.000 0.530 40 W N 1.068 122.359 121.300 -0.015 0.000 2.315 40 W HA 0.712 5.331 4.660 -0.068 0.000 0.316 40 W C 0.375 176.756 176.519 -0.230 0.000 1.211 40 W CA 0.469 57.756 57.345 -0.096 0.000 1.201 40 W CB 1.513 30.948 29.460 -0.041 0.000 1.184 40 W HN 0.725 nan 8.180 nan 0.000 0.544 41 A N 2.659 125.426 122.820 -0.089 0.000 2.606 41 A HA 0.611 4.893 4.320 -0.064 0.000 0.293 41 A C -1.780 175.665 177.584 -0.231 0.000 1.082 41 A CA -1.119 50.755 52.037 -0.272 0.000 0.685 41 A CB 0.327 19.231 19.000 -0.161 0.000 1.284 41 A HN 0.658 nan 8.150 nan 0.000 0.408 42 W N 0.988 122.187 121.300 -0.168 0.000 2.231 42 W HA 0.291 4.912 4.660 -0.065 0.000 0.341 42 W C 0.590 177.055 176.519 -0.091 0.000 1.298 42 W CA 0.523 57.778 57.345 -0.151 0.000 1.266 42 W CB 0.411 29.786 29.460 -0.141 0.000 1.172 42 W HN 0.830 nan 8.180 nan 0.000 0.568 43 D N 1.579 122.111 120.400 0.221 0.000 2.449 43 D HA 0.099 4.701 4.640 -0.064 0.000 0.236 43 D C 1.230 177.595 176.300 0.108 0.000 1.149 43 D CA 0.670 54.747 54.000 0.127 0.000 0.878 43 D CB 1.256 42.122 40.800 0.110 0.000 1.198 43 D HN 0.395 nan 8.370 nan 0.000 0.446 44 A N 2.136 125.000 122.820 0.074 0.000 2.076 44 A HA -0.136 4.146 4.320 -0.064 0.000 0.220 44 A C 1.928 179.527 177.584 0.025 0.000 1.160 44 A CA 1.973 54.040 52.037 0.050 0.000 0.653 44 A CB -0.768 18.253 19.000 0.035 0.000 0.801 44 A HN 0.708 nan 8.150 nan 0.000 0.455 45 T N -3.339 111.230 114.554 0.026 0.000 3.086 45 T HA 0.205 4.517 4.350 -0.064 0.000 0.250 45 T C 0.841 175.529 174.700 -0.019 0.000 1.074 45 T CA 0.587 62.693 62.100 0.009 0.000 0.988 45 T CB -0.466 68.419 68.868 0.028 0.000 0.988 45 T HN 0.254 nan 8.240 nan 0.000 0.530 46 S N 0.752 116.423 115.700 -0.048 0.000 2.563 46 S HA 0.327 4.759 4.470 -0.064 0.000 0.294 46 S C 1.719 176.174 174.600 -0.242 0.000 1.279 46 S CA 0.100 58.202 58.200 -0.164 0.000 1.069 46 S CB 0.143 63.191 63.200 -0.254 0.000 0.828 46 S HN 0.572 nan 8.310 nan 0.000 0.497 47 G N 3.917 112.592 108.800 -0.210 0.000 2.471 47 G HA2 0.031 3.952 3.960 -0.064 0.000 0.219 47 G HA3 0.031 3.952 3.960 -0.064 0.000 0.219 47 G C 0.251 174.967 174.900 -0.308 0.000 1.125 47 G CA 0.397 45.391 45.100 -0.177 0.000 0.775 47 G HN 0.646 nan 8.290 nan 0.000 0.548 48 V N 0.958 120.531 119.914 -0.569 0.000 2.394 48 V HA 0.350 4.432 4.120 -0.064 0.000 0.282 48 V C 0.082 175.401 176.094 -1.292 0.000 1.031 48 V CA -0.373 61.441 62.300 -0.811 0.000 0.881 48 V CB 1.682 32.957 31.823 -0.914 0.000 0.982 48 V HN 0.190 nan 8.190 nan 0.000 0.451 49 Q N 1.648 121.001 119.800 -0.745 0.000 2.086 49 Q HA 0.186 4.488 4.340 -0.064 0.000 0.220 49 Q C 0.678 176.694 176.000 0.027 0.000 0.792 49 Q CA -0.093 55.409 55.803 -0.502 0.000 1.062 49 Q CB 1.337 29.964 28.738 -0.185 0.000 1.198 49 Q HN 0.874 nan 8.270 nan 0.000 0.466 50 S N -0.141 115.595 115.700 0.059 0.000 2.641 50 S HA 0.615 5.047 4.470 -0.064 0.000 0.261 50 S C 0.569 175.457 174.600 0.480 0.000 1.257 50 S CA -0.379 57.952 58.200 0.219 0.000 0.983 50 S CB 1.068 64.350 63.200 0.136 0.000 0.990 50 S HN 0.244 nan 8.310 nan 0.000 0.572 51 A N 0.440 123.418 122.820 0.264 0.000 2.520 51 A HA 0.426 4.708 4.320 -0.064 0.000 0.245 51 A C -0.065 177.759 177.584 0.401 0.000 1.072 51 A CA -0.392 51.801 52.037 0.261 0.000 0.761 51 A CB -0.708 18.338 19.000 0.078 0.000 1.004 51 A HN 0.749 nan 8.150 nan 0.000 0.499 52 L N 3.426 124.943 121.223 0.489 0.000 2.257 52 L HA 0.455 4.757 4.340 -0.064 0.000 0.290 52 L C 0.711 177.636 176.870 0.092 0.000 1.044 52 L CA -0.207 54.700 54.840 0.113 0.000 0.810 52 L CB 1.289 43.163 42.059 -0.310 0.000 1.193 52 L HN 0.951 nan 8.230 nan 0.000 0.425 53 T N 0.432 115.005 114.554 0.032 0.000 2.907 53 T HA 0.617 4.929 4.350 -0.064 0.000 0.290 53 T C -0.393 174.275 174.700 -0.053 0.000 1.066 53 T CA -0.890 61.214 62.100 0.006 0.000 1.012 53 T CB 2.028 70.906 68.868 0.017 0.000 1.184 53 T HN 0.097 nan 8.240 nan 0.000 0.522 54 I N 1.908 122.460 120.570 -0.030 0.000 2.307 54 I HA 0.465 4.597 4.170 -0.064 0.000 0.289 54 I C 0.284 176.395 176.117 -0.011 0.000 1.021 54 I CA -0.669 60.610 61.300 -0.036 0.000 1.224 54 I CB 0.468 38.482 38.000 0.024 0.000 1.376 54 I HN 0.675 nan 8.210 nan 0.000 0.470 55 K N 3.867 124.263 120.400 -0.006 0.000 2.340 55 K HA 0.415 4.696 4.320 -0.064 0.000 0.244 55 K C -0.977 175.628 176.600 0.008 0.000 0.973 55 K CA -1.030 55.272 56.287 0.025 0.000 0.828 55 K CB 2.013 34.565 32.500 0.087 0.000 1.226 55 K HN 0.336 nan 8.250 nan 0.000 0.437 56 D N 1.319 121.700 120.400 -0.032 0.000 2.390 56 D HA 0.245 4.847 4.640 -0.064 0.000 0.249 56 D C -0.752 175.394 176.300 -0.257 0.000 1.144 56 D CA 0.350 54.283 54.000 -0.113 0.000 0.880 56 D CB 1.180 41.917 40.800 -0.104 0.000 1.182 56 D HN 0.528 nan 8.370 nan 0.000 0.451 57 A N 2.702 125.266 122.820 -0.427 0.000 2.375 57 A HA 0.453 4.735 4.320 -0.064 0.000 0.295 57 A C 0.347 177.479 177.584 -0.753 0.000 1.066 57 A CA -0.769 50.756 52.037 -0.854 0.000 0.722 57 A CB 0.706 18.868 19.000 -1.397 0.000 1.206 57 A HN 0.475 nan 8.150 nan 0.000 0.435 58 N N 2.045 120.365 118.700 -0.634 0.000 2.727 58 N HA -0.195 4.507 4.740 -0.064 0.000 0.249 58 N C 0.163 175.529 175.510 -0.239 0.000 1.048 58 N CA 1.634 54.440 53.050 -0.407 0.000 0.714 58 N CB -1.261 36.970 38.487 -0.427 0.000 0.959 58 N HN 0.900 nan 8.380 nan 0.000 0.544 59 E N -2.461 117.616 120.200 -0.205 0.000 3.070 59 E HA -0.244 4.068 4.350 -0.064 0.000 0.285 59 E C -0.779 175.765 176.600 -0.093 0.000 0.972 59 E CA 1.111 57.438 56.400 -0.121 0.000 0.915 59 E CB -1.624 28.028 29.700 -0.080 0.000 1.466 59 E HN 0.488 nan 8.360 nan 0.000 0.432 60 S N -0.649 114.978 115.700 -0.122 0.000 2.569 60 S HA 0.467 4.899 4.470 -0.064 0.000 0.280 60 S C -0.791 173.780 174.600 -0.049 0.000 1.111 60 S CA -0.879 57.287 58.200 -0.057 0.000 0.887 60 S CB 1.551 64.742 63.200 -0.014 0.000 1.095 60 S HN 0.153 nan 8.310 nan 0.000 0.476 61 K N 1.637 122.050 120.400 0.021 0.000 2.298 61 K HA 0.629 4.911 4.320 -0.064 0.000 0.280 61 K C -0.428 176.244 176.600 0.121 0.000 1.032 61 K CA -0.164 56.155 56.287 0.054 0.000 0.958 61 K CB 1.092 33.653 32.500 0.101 0.000 0.978 61 K HN 0.594 nan 8.250 nan 0.000 0.472 62 A N 3.324 126.166 122.820 0.037 0.000 2.498 62 A HA 0.474 4.755 4.320 -0.064 0.000 0.298 62 A C -0.991 176.412 177.584 -0.301 0.000 1.075 62 A CA -0.837 51.179 52.037 -0.034 0.000 0.714 62 A CB 0.902 19.901 19.000 -0.002 0.000 1.299 62 A HN 0.814 nan 8.150 nan 0.000 0.407 63 I N 1.126 121.183 120.570 -0.856 0.000 2.575 63 I HA 0.518 4.649 4.170 -0.064 0.000 0.285 63 I C 0.240 176.176 176.117 -0.303 0.000 1.085 63 I CA 0.447 61.310 61.300 -0.729 0.000 1.403 63 I CB 1.125 38.427 38.000 -1.163 0.000 1.409 63 I HN 0.625 nan 8.210 nan 0.000 0.557 64 S N 5.960 121.553 115.700 -0.177 0.000 2.541 64 S HA 0.728 5.160 4.470 -0.064 0.000 0.271 64 S C -1.715 172.890 174.600 0.009 0.000 1.133 64 S CA -0.610 57.417 58.200 -0.289 0.000 0.876 64 S CB 1.044 63.938 63.200 -0.510 0.000 1.105 64 S HN 0.697 nan 8.310 nan 0.000 0.470 65 W N 1.846 123.023 121.300 -0.206 0.000 3.042 65 W HA 0.786 5.407 4.660 -0.065 0.000 0.342 65 W C -1.147 175.345 176.519 -0.044 0.000 1.240 65 W CA -0.719 56.614 57.345 -0.020 0.000 1.166 65 W CB 0.388 30.000 29.460 0.253 0.000 1.469 65 W HN 0.384 nan 8.180 nan 0.000 0.579 66 E N 1.231 121.567 120.200 0.227 0.000 2.202 66 E HA 0.612 4.924 4.350 -0.064 0.000 0.272 66 E C -1.317 175.431 176.600 0.246 0.000 0.951 66 E CA -0.985 55.480 56.400 0.109 0.000 0.813 66 E CB 2.444 32.182 29.700 0.064 0.000 1.151 66 E HN 0.511 nan 8.360 nan 0.000 0.398 67 V N 2.008 122.020 119.914 0.163 0.000 2.891 67 V HA 0.436 4.517 4.120 -0.064 0.000 0.304 67 V C -1.671 174.430 176.094 0.012 0.000 1.171 67 V CA -0.680 61.663 62.300 0.071 0.000 0.943 67 V CB 2.155 33.991 31.823 0.021 0.000 1.037 67 V HN 0.631 nan 8.190 nan 0.000 0.427 68 K N 5.574 125.934 120.400 -0.066 0.000 2.604 68 K HA 0.531 4.813 4.320 -0.064 0.000 0.247 68 K C -1.631 174.961 176.600 -0.012 0.000 0.956 68 K CA -0.567 55.706 56.287 -0.024 0.000 0.896 68 K CB 1.074 33.569 32.500 -0.008 0.000 1.131 68 K HN 0.680 nan 8.250 nan 0.000 0.440 69 Y N 3.515 123.914 120.300 0.165 0.000 2.480 69 Y HA 0.100 4.611 4.550 -0.064 0.000 0.338 69 Y C -1.540 174.406 175.900 0.077 0.000 1.220 69 Y CA -1.310 56.862 58.100 0.120 0.000 1.430 69 Y CB -0.027 38.518 38.460 0.140 0.000 1.311 69 Y HN 0.540 nan 8.280 nan 0.000 0.575 70 P HA 0.037 nan 4.420 nan 0.000 0.269 70 P C -0.105 177.267 177.300 0.120 0.000 1.215 70 P CA -0.069 63.108 63.100 0.128 0.000 0.780 70 P CB 0.904 32.663 31.700 0.098 0.000 0.898 71 E N 0.071 120.320 120.200 0.082 0.000 2.106 71 E HA -0.029 4.283 4.350 -0.064 0.000 0.192 71 E C 0.110 176.741 176.600 0.052 0.000 0.984 71 E CA 0.809 57.248 56.400 0.065 0.000 0.806 71 E CB 0.071 29.800 29.700 0.048 0.000 0.750 71 E HN 0.206 nan 8.360 nan 0.000 0.458 72 V N 3.226 123.168 119.914 0.047 0.000 2.385 72 V HA 0.078 4.160 4.120 -0.064 0.000 0.269 72 V C -0.092 176.027 176.094 0.042 0.000 1.043 72 V CA -0.391 61.931 62.300 0.037 0.000 0.906 72 V CB 1.103 32.943 31.823 0.029 0.000 0.995 72 V HN 0.046 nan 8.190 nan 0.000 0.467 73 K N 5.603 126.024 120.400 0.035 0.000 2.248 73 K HA 0.456 4.738 4.320 -0.064 0.000 0.281 73 K C -2.292 174.326 176.600 0.030 0.000 1.054 73 K CA -1.715 54.594 56.287 0.036 0.000 0.903 73 K CB 1.033 33.546 32.500 0.022 0.000 1.077 73 K HN 0.400 nan 8.250 nan 0.000 0.474 74 P HA -0.022 nan 4.420 nan 0.000 0.267 74 P C 1.032 178.344 177.300 0.021 0.000 1.201 74 P CA -0.346 62.772 63.100 0.030 0.000 0.775 74 P CB 0.563 32.287 31.700 0.040 0.000 0.854 75 V N -0.107 119.813 119.914 0.011 0.000 2.379 75 V HA -0.102 3.980 4.120 -0.064 0.000 0.245 75 V C 1.074 177.166 176.094 -0.004 0.000 1.044 75 V CA 1.490 63.791 62.300 0.000 0.000 1.036 75 V CB -0.756 31.062 31.823 -0.007 0.000 0.664 75 V HN 0.671 nan 8.190 nan 0.000 0.453 76 D N 0.756 121.157 120.400 0.001 0.000 2.383 76 D HA 0.087 4.689 4.640 -0.064 0.000 0.252 76 D C 1.196 177.518 176.300 0.037 0.000 1.166 76 D CA 0.667 54.663 54.000 -0.007 0.000 0.879 76 D CB 1.795 42.594 40.800 -0.001 0.000 1.164 76 D HN 0.209 nan 8.370 nan 0.000 0.462 77 G N 2.971 111.780 108.800 0.015 0.000 2.650 77 G HA2 -0.184 3.738 3.960 -0.064 0.000 0.214 77 G HA3 -0.184 3.738 3.960 -0.064 0.000 0.214 77 G C 0.701 175.807 174.900 0.344 0.000 1.136 77 G CA -0.021 45.141 45.100 0.104 0.000 0.789 77 G HN 0.564 nan 8.290 nan 0.000 0.536 78 W N 0.062 121.362 121.300 -0.001 0.000 3.220 78 W HA 0.534 5.152 4.660 -0.069 0.000 0.328 78 W C 2.156 178.679 176.519 0.006 0.000 1.205 78 W CA -0.900 56.452 57.345 0.011 0.000 1.773 78 W CB -0.354 29.115 29.460 0.014 0.000 1.086 78 W HN 0.216 nan 8.180 nan 0.000 0.622 79 A N 0.596 123.537 122.820 0.201 0.000 1.940 79 A HA -0.203 4.079 4.320 -0.064 0.000 0.219 79 A C 2.072 179.704 177.584 0.081 0.000 1.176 79 A CA 2.503 54.605 52.037 0.110 0.000 0.631 79 A CB -0.845 18.197 19.000 0.070 0.000 0.814 79 A HN 0.152 nan 8.150 nan 0.000 0.446 80 S N -1.052 114.716 115.700 0.114 0.000 2.575 80 S HA 0.570 5.002 4.470 -0.064 0.000 0.215 80 S C 0.733 175.424 174.600 0.152 0.000 0.966 80 S CA 0.262 58.540 58.200 0.129 0.000 0.911 80 S CB -0.420 62.912 63.200 0.220 0.000 0.780 80 S HN 0.821 nan 8.310 nan 0.000 0.514 81 A N 2.847 125.732 122.820 0.109 0.000 2.363 81 A HA 0.631 4.912 4.320 -0.064 0.000 0.270 81 A C -2.697 174.826 177.584 -0.101 0.000 1.121 81 A CA -1.919 50.171 52.037 0.089 0.000 0.800 81 A CB -0.182 18.790 19.000 -0.046 0.000 1.052 81 A HN 0.248 nan 8.150 nan 0.000 0.493 82 P HA 0.110 nan 4.420 nan 0.000 0.260 82 P C -0.488 176.712 177.300 -0.166 0.000 1.185 82 P CA 0.493 63.419 63.100 -0.291 0.000 0.763 82 P CB 0.204 31.828 31.700 -0.127 0.000 0.776 83 R N 4.463 124.902 120.500 -0.101 0.000 2.472 83 R HA 0.508 4.810 4.340 -0.064 0.000 0.294 83 R C -1.272 175.112 176.300 0.140 0.000 1.243 83 R CA -0.585 55.471 56.100 -0.074 0.000 1.023 83 R CB 0.357 30.586 30.300 -0.118 0.000 1.157 83 R HN 0.448 nan 8.270 nan 0.000 0.530 84 I N 4.892 125.484 120.570 0.037 0.000 2.412 84 I HA 0.443 4.575 4.170 -0.064 0.000 0.296 84 I C -0.950 175.258 176.117 0.153 0.000 0.987 84 I CA -0.987 60.316 61.300 0.004 0.000 1.180 84 I CB 1.671 39.468 38.000 -0.339 0.000 1.340 84 I HN 0.741 nan 8.210 nan 0.000 0.455 85 M N 7.594 127.278 119.600 0.141 0.000 2.457 85 M HA 0.396 4.837 4.480 -0.064 0.000 0.300 85 M C -2.094 173.997 176.300 -0.350 0.000 1.141 85 M CA -0.916 54.370 55.300 -0.022 0.000 0.901 85 M CB 2.106 34.694 32.600 -0.020 0.000 1.687 85 M HN 0.526 nan 8.290 nan 0.000 0.449 86 L N 4.461 125.165 121.223 -0.864 0.000 2.314 86 L HA 0.608 4.910 4.340 -0.064 0.000 0.275 86 L C -0.141 176.435 176.870 -0.490 0.000 1.068 86 L CA 0.157 54.342 54.840 -1.093 0.000 0.894 86 L CB 0.570 41.566 42.059 -1.772 0.000 1.275 86 L HN 0.742 nan 8.230 nan 0.000 0.432 87 G N 2.732 111.348 108.800 -0.307 0.000 2.390 87 G HA2 0.257 4.179 3.960 -0.064 0.000 0.270 87 G HA3 0.257 4.179 3.960 -0.064 0.000 0.270 87 G C 0.182 175.012 174.900 -0.116 0.000 1.211 87 G CA -0.384 44.626 45.100 -0.150 0.000 0.842 87 G HN 0.709 nan 8.290 nan 0.000 0.519 88 N N -0.034 118.633 118.700 -0.055 0.000 2.747 88 N HA -0.186 4.516 4.740 -0.064 0.000 0.249 88 N C 1.223 176.707 175.510 -0.043 0.000 1.107 88 N CA 0.936 53.971 53.050 -0.025 0.000 0.707 88 N CB -1.182 37.295 38.487 -0.017 0.000 1.054 88 N HN 0.426 nan 8.380 nan 0.000 0.555 89 V N 0.303 120.177 119.914 -0.067 0.000 2.548 89 V HA -0.057 4.025 4.120 -0.064 0.000 0.249 89 V C 0.709 176.801 176.094 -0.004 0.000 1.055 89 V CA 2.238 64.507 62.300 -0.053 0.000 1.065 89 V CB -0.531 31.240 31.823 -0.087 0.000 0.681 89 V HN 0.684 nan 8.190 nan 0.000 0.462 90 N N 0.355 119.062 118.700 0.013 0.000 2.696 90 N HA -0.160 4.542 4.740 -0.064 0.000 0.256 90 N C 0.089 175.609 175.510 0.018 0.000 1.031 90 N CA 0.754 53.814 53.050 0.017 0.000 0.730 90 N CB -1.134 37.359 38.487 0.010 0.000 0.894 90 N HN 0.627 nan 8.380 nan 0.000 0.544 91 T N -0.862 113.720 114.554 0.045 0.000 2.910 91 T HA 0.752 5.064 4.350 -0.064 0.000 0.279 91 T C 0.259 174.942 174.700 -0.027 0.000 0.989 91 T CA 0.311 62.447 62.100 0.060 0.000 0.968 91 T CB 1.208 70.203 68.868 0.212 0.000 1.135 91 T HN 0.316 nan 8.240 nan 0.000 0.562 92 T N -1.347 113.132 114.554 -0.125 0.000 2.864 92 T HA 0.436 4.748 4.350 -0.064 0.000 0.299 92 T C 0.863 175.186 174.700 -0.629 0.000 1.166 92 T CA -0.951 60.978 62.100 -0.286 0.000 1.007 92 T CB 1.586 70.326 68.868 -0.214 0.000 1.219 92 T HN 0.715 nan 8.240 nan 0.000 0.506 93 R N 0.787 120.858 120.500 -0.715 0.000 2.200 93 R HA 0.417 4.719 4.340 -0.064 0.000 0.208 93 R C 1.472 177.412 176.300 -0.600 0.000 1.033 93 R CA 0.589 56.062 56.100 -1.045 0.000 1.000 93 R CB -1.174 28.767 30.300 -0.599 0.000 0.906 93 R HN 1.180 nan 8.270 nan 0.000 0.462 94 G N 1.938 110.518 108.800 -0.367 0.000 2.596 94 G HA2 -0.381 3.541 3.960 -0.064 0.000 0.295 94 G HA3 -0.381 3.541 3.960 -0.064 0.000 0.295 94 G C 0.017 174.817 174.900 -0.166 0.000 1.240 94 G CA 0.357 45.327 45.100 -0.216 0.000 0.985 94 G HN 0.449 nan 8.290 nan 0.000 0.555 95 N N 2.138 120.772 118.700 -0.109 0.000 2.370 95 N HA 0.037 4.739 4.740 -0.064 0.000 0.198 95 N C 0.312 175.793 175.510 -0.048 0.000 1.156 95 N CA 0.368 53.376 53.050 -0.069 0.000 0.839 95 N CB -0.261 38.204 38.487 -0.038 0.000 0.989 95 N HN 0.515 nan 8.380 nan 0.000 0.468 96 N N 0.514 119.176 118.700 -0.063 0.000 2.472 96 N HA 0.049 4.751 4.740 -0.064 0.000 0.277 96 N C 1.151 176.663 175.510 0.002 0.000 1.081 96 N CA -0.331 52.732 53.050 0.021 0.000 0.973 96 N CB 1.493 40.035 38.487 0.091 0.000 1.105 96 N HN -0.128 nan 8.380 nan 0.000 0.470 97 K N 1.886 122.286 120.400 0.000 0.000 2.167 97 K HA 0.052 4.334 4.320 -0.064 0.000 0.203 97 K C -0.722 175.699 176.600 -0.299 0.000 1.052 97 K CA 1.394 57.570 56.287 -0.186 0.000 0.956 97 K CB 0.144 32.477 32.500 -0.278 0.000 0.735 97 K HN 0.516 nan 8.250 nan 0.000 0.451 98 Y N -0.759 119.643 120.300 0.170 0.000 2.562 98 Y HA 0.433 4.968 4.550 -0.025 0.000 0.343 98 Y C -0.784 175.307 175.900 0.318 0.000 1.025 98 Y CA -1.294 56.930 58.100 0.206 0.000 1.082 98 Y CB 1.576 40.112 38.460 0.127 0.000 1.264 98 Y HN -0.173 nan 8.280 nan 0.000 0.478 99 L N 1.423 122.944 121.223 0.497 0.000 2.317 99 L HA 0.788 5.090 4.340 -0.064 0.000 0.281 99 L C -0.441 176.609 176.870 0.301 0.000 1.024 99 L CA 0.024 55.058 54.840 0.324 0.000 0.810 99 L CB 1.613 43.834 42.059 0.271 0.000 1.240 99 L HN 0.744 nan 8.230 nan 0.000 0.427 100 T N 3.428 118.096 114.554 0.191 0.000 2.883 100 T HA 0.789 5.101 4.350 -0.064 0.000 0.301 100 T C -1.450 173.346 174.700 0.160 0.000 1.158 100 T CA -0.346 61.775 62.100 0.034 0.000 1.007 100 T CB 1.034 69.893 68.868 -0.015 0.000 1.186 100 T HN 0.475 nan 8.240 nan 0.000 0.499 101 F N -0.322 119.692 119.950 0.106 0.000 2.741 101 F HA 0.611 5.098 4.527 -0.067 0.000 0.311 101 F C -1.124 174.756 175.800 0.133 0.000 1.149 101 F CA -1.298 56.768 58.000 0.110 0.000 0.930 101 F CB 0.601 39.658 39.000 0.096 0.000 1.312 101 F HN 0.270 nan 8.300 nan 0.000 0.450 102 D N 1.637 122.273 120.400 0.394 0.000 2.308 102 D HA 0.296 4.897 4.640 -0.064 0.000 0.251 102 D C -1.455 175.088 176.300 0.405 0.000 1.127 102 D CA 0.419 54.587 54.000 0.281 0.000 0.876 102 D CB 1.822 42.739 40.800 0.195 0.000 1.176 102 D HN 0.481 nan 8.370 nan 0.000 0.446 103 F N 3.277 123.291 119.950 0.107 0.000 2.518 103 F HA 0.366 4.857 4.527 -0.061 0.000 0.323 103 F C -1.666 174.159 175.800 0.041 0.000 1.129 103 F CA -0.856 57.264 58.000 0.199 0.000 0.920 103 F CB 0.896 40.125 39.000 0.382 0.000 1.160 103 F HN 0.174 nan 8.300 nan 0.000 0.440 104 Y N 5.695 125.790 120.300 -0.342 0.000 2.429 104 Y HA 0.696 5.208 4.550 -0.062 0.000 0.342 104 Y C -0.788 174.885 175.900 -0.378 0.000 1.004 104 Y CA -1.062 56.881 58.100 -0.262 0.000 1.075 104 Y CB 1.857 40.123 38.460 -0.322 0.000 1.214 104 Y HN 0.412 nan 8.280 nan 0.000 0.455 105 L N 2.860 124.138 121.223 0.092 0.000 2.346 105 L HA 0.580 4.881 4.340 -0.064 0.000 0.274 105 L C -0.490 176.589 176.870 0.348 0.000 1.007 105 L CA -0.946 54.024 54.840 0.216 0.000 0.818 105 L CB 2.098 44.375 42.059 0.362 0.000 1.284 105 L HN 0.541 nan 8.230 nan 0.000 0.424 106 K N 4.030 124.639 120.400 0.350 0.000 2.687 106 K HA 0.395 4.676 4.320 -0.064 0.000 0.197 106 K C -2.638 174.064 176.600 0.169 0.000 1.049 106 K CA -1.533 54.891 56.287 0.229 0.000 1.030 106 K CB 1.321 33.938 32.500 0.195 0.000 1.261 106 K HN 0.177 nan 8.250 nan 0.000 0.565 107 P HA 0.052 nan 4.420 nan 0.000 0.275 107 P C 0.518 177.758 177.300 -0.099 0.000 1.227 107 P CA -0.219 62.820 63.100 -0.102 0.000 0.781 107 P CB 1.360 33.047 31.700 -0.021 0.000 0.906 108 T N -1.608 112.824 114.554 -0.204 0.000 3.051 108 T HA 0.070 4.382 4.350 -0.064 0.000 0.255 108 T C 0.487 175.114 174.700 -0.120 0.000 1.085 108 T CA 0.587 62.614 62.100 -0.122 0.000 1.109 108 T CB -0.053 68.750 68.868 -0.109 0.000 0.921 108 T HN 0.372 nan 8.240 nan 0.000 0.488 109 Q N 0.504 120.182 119.800 -0.204 0.000 2.289 109 Q HA 0.670 4.971 4.340 -0.064 0.000 0.270 109 Q C -1.956 173.961 176.000 -0.138 0.000 1.038 109 Q CA -0.442 55.285 55.803 -0.126 0.000 0.812 109 Q CB 2.054 30.732 28.738 -0.099 0.000 1.300 109 Q HN 0.423 nan 8.270 nan 0.000 0.427 110 A N 2.583 125.391 122.820 -0.021 0.000 2.541 110 A HA 0.578 4.860 4.320 -0.064 0.000 0.285 110 A C -0.382 177.239 177.584 0.062 0.000 1.058 110 A CA 0.172 52.246 52.037 0.062 0.000 0.886 110 A CB 0.463 19.544 19.000 0.136 0.000 1.411 110 A HN 1.119 nan 8.150 nan 0.000 0.403 111 S N 1.214 116.953 115.700 0.066 0.000 2.560 111 S HA 0.329 4.761 4.470 -0.064 0.000 0.281 111 S C 0.200 174.828 174.600 0.048 0.000 1.075 111 S CA 0.525 58.753 58.200 0.047 0.000 1.295 111 S CB -0.178 63.043 63.200 0.036 0.000 1.156 111 S HN 1.246 nan 8.310 nan 0.000 0.627 112 K N 0.105 120.541 120.400 0.060 0.000 2.555 112 K HA 0.702 4.983 4.320 -0.064 0.000 0.279 112 K C 0.477 177.109 176.600 0.053 0.000 0.986 112 K CA -0.577 55.738 56.287 0.047 0.000 0.880 112 K CB 0.893 33.416 32.500 0.038 0.000 1.474 112 K HN 0.770 nan 8.250 nan 0.000 0.433 113 G N 0.605 109.426 108.800 0.035 0.000 2.645 113 G HA2 -0.107 3.815 3.960 -0.064 0.000 0.246 113 G HA3 -0.107 3.815 3.960 -0.064 0.000 0.246 113 G C -0.477 174.438 174.900 0.026 0.000 1.322 113 G CA -0.021 45.093 45.100 0.024 0.000 0.898 113 G HN 1.628 nan 8.290 nan 0.000 0.573 114 S N -1.770 113.935 115.700 0.008 0.000 2.638 114 S HA 0.775 5.207 4.470 -0.064 0.000 0.274 114 S C -0.744 173.840 174.600 -0.028 0.000 1.157 114 S CA -0.709 57.489 58.200 -0.002 0.000 0.826 114 S CB 1.892 65.084 63.200 -0.014 0.000 1.139 114 S HN 1.210 nan 8.310 nan 0.000 0.474 115 L N 1.168 122.369 121.223 -0.036 0.000 2.322 115 L HA 0.638 4.940 4.340 -0.064 0.000 0.279 115 L C -0.449 176.385 176.870 -0.060 0.000 1.036 115 L CA -0.539 54.267 54.840 -0.057 0.000 0.807 115 L CB 1.989 44.023 42.059 -0.040 0.000 1.226 115 L HN 0.764 nan 8.230 nan 0.000 0.433 116 T N 3.847 118.378 114.554 -0.039 0.000 2.833 116 T HA 0.536 4.848 4.350 -0.064 0.000 0.297 116 T C -0.155 174.549 174.700 0.008 0.000 1.015 116 T CA -0.279 61.820 62.100 -0.000 0.000 0.963 116 T CB 0.740 69.641 68.868 0.055 0.000 0.955 116 T HN 0.267 nan 8.240 nan 0.000 0.449 117 I N 2.750 123.315 120.570 -0.007 0.000 2.315 117 I HA 0.385 4.516 4.170 -0.064 0.000 0.291 117 I C 0.478 176.690 176.117 0.159 0.000 1.006 117 I CA -0.370 60.932 61.300 0.004 0.000 1.265 117 I CB 1.171 39.128 38.000 -0.072 0.000 1.387 117 I HN 0.464 nan 8.210 nan 0.000 0.475 118 S N 6.282 122.027 115.700 0.075 0.000 2.578 118 S HA 0.699 5.131 4.470 -0.064 0.000 0.301 118 S C -0.745 173.749 174.600 -0.175 0.000 1.091 118 S CA -0.570 57.684 58.200 0.090 0.000 1.032 118 S CB 2.183 65.534 63.200 0.253 0.000 1.064 118 S HN 0.410 nan 8.310 nan 0.000 0.508 119 L N 2.148 123.140 121.223 -0.386 0.000 2.365 119 L HA 0.917 5.219 4.340 -0.064 0.000 0.273 119 L C -0.601 175.977 176.870 -0.486 0.000 1.000 119 L CA -0.137 54.334 54.840 -0.615 0.000 0.819 119 L CB 1.242 42.610 42.059 -1.151 0.000 1.284 119 L HN 0.799 nan 8.230 nan 0.000 0.418 120 A N 3.291 125.720 122.820 -0.651 0.000 2.566 120 A HA 0.894 5.176 4.320 -0.064 0.000 0.292 120 A C -1.723 175.238 177.584 -1.039 0.000 1.112 120 A CA -0.444 51.118 52.037 -0.791 0.000 0.707 120 A CB 1.072 19.504 19.000 -0.946 0.000 1.302 120 A HN 0.539 nan 8.150 nan 0.000 0.409 121 F N -0.856 118.772 119.950 -0.536 0.000 2.620 121 F HA 0.719 5.222 4.527 -0.041 0.000 0.320 121 F C 0.521 176.126 175.800 -0.325 0.000 1.069 121 F CA -0.378 57.431 58.000 -0.318 0.000 0.953 121 F CB 2.498 41.402 39.000 -0.159 0.000 1.322 121 F HN 0.693 nan 8.300 nan 0.000 0.479 122 A N 2.299 125.185 122.820 0.111 0.000 2.644 122 A HA 0.696 4.978 4.320 -0.064 0.000 0.343 122 A C -2.928 174.717 177.584 0.103 0.000 1.324 122 A CA -1.591 50.557 52.037 0.185 0.000 0.846 122 A CB -0.258 18.926 19.000 0.307 0.000 1.128 122 A HN 0.296 nan 8.150 nan 0.000 0.484 123 P HA 0.338 nan 4.420 nan 0.000 0.293 123 P C -2.304 174.735 177.300 -0.436 0.000 1.313 123 P CA -1.684 61.327 63.100 -0.148 0.000 0.787 123 P CB 1.436 33.061 31.700 -0.125 0.000 0.910 124 P HA -0.155 nan 4.420 nan 0.000 0.222 124 P C 1.250 178.140 177.300 -0.684 0.000 1.147 124 P CA 1.452 63.832 63.100 -1.199 0.000 0.790 124 P CB -0.144 31.248 31.700 -0.515 0.000 0.780 125 S N -1.611 113.875 115.700 -0.357 0.000 2.527 125 S HA 0.045 4.477 4.470 -0.064 0.000 0.222 125 S C 1.059 175.567 174.600 -0.153 0.000 0.985 125 S CA 0.457 58.535 58.200 -0.203 0.000 0.921 125 S CB -0.845 62.274 63.200 -0.135 0.000 0.772 125 S HN 0.101 nan 8.310 nan 0.000 0.529 126 L N 1.260 122.377 121.223 -0.176 0.000 3.186 126 L HA 0.476 4.778 4.340 -0.064 0.000 0.292 126 L C 1.179 178.046 176.870 -0.006 0.000 1.303 126 L CA -0.086 54.714 54.840 -0.066 0.000 0.940 126 L CB 0.281 42.316 42.059 -0.039 0.000 1.358 126 L HN 0.426 nan 8.230 nan 0.000 0.581 127 G N -0.363 108.422 108.800 -0.024 0.000 2.179 127 G HA2 -0.364 3.558 3.960 -0.064 0.000 0.257 127 G HA3 -0.364 3.558 3.960 -0.064 0.000 0.257 127 G C 0.496 175.622 174.900 0.376 0.000 1.010 127 G CA 0.368 45.576 45.100 0.180 0.000 0.736 127 G HN 0.464 nan 8.290 nan 0.000 0.513 128 F N -3.625 116.417 119.950 0.153 0.000 2.988 128 F HA -0.113 4.381 4.527 -0.055 0.000 0.287 128 F C 0.689 176.711 175.800 0.370 0.000 0.781 128 F CA 1.554 59.675 58.000 0.202 0.000 1.221 128 F CB -1.501 37.599 39.000 0.168 0.000 1.392 128 F HN 0.638 nan 8.300 nan 0.000 0.425 129 W N 0.824 122.224 121.300 0.167 0.000 3.439 129 W HA 0.682 5.311 4.660 -0.052 0.000 0.323 129 W C -1.595 175.001 176.519 0.129 0.000 1.174 129 W CA -0.638 56.800 57.345 0.155 0.000 1.224 129 W CB 2.051 31.593 29.460 0.136 0.000 1.348 129 W HN 0.011 nan 8.180 nan 0.000 0.498 130 A N 4.320 126.988 122.820 -0.254 0.000 2.437 130 A HA 0.507 4.789 4.320 -0.064 0.000 0.293 130 A C -1.657 175.792 177.584 -0.225 0.000 1.038 130 A CA -0.525 51.457 52.037 -0.091 0.000 0.708 130 A CB 2.211 21.223 19.000 0.021 0.000 1.251 130 A HN 0.559 nan 8.150 nan 0.000 0.409 131 Q N 1.961 121.718 119.800 -0.072 0.000 2.333 131 Q HA 0.679 4.981 4.340 -0.064 0.000 0.267 131 Q C -0.130 175.918 176.000 0.079 0.000 1.012 131 Q CA -0.659 55.123 55.803 -0.035 0.000 0.824 131 Q CB 1.813 30.656 28.738 0.174 0.000 1.290 131 Q HN 1.230 nan 8.270 nan 0.000 0.449 132 A N 2.973 125.835 122.820 0.071 0.000 2.511 132 A HA 0.116 4.398 4.320 -0.064 0.000 0.242 132 A C 0.799 178.488 177.584 0.175 0.000 1.069 132 A CA 0.148 52.275 52.037 0.150 0.000 0.763 132 A CB 0.391 19.488 19.000 0.162 0.000 1.001 132 A HN 0.971 nan 8.150 nan 0.000 0.498 133 T N 2.343 116.997 114.554 0.167 0.000 2.951 133 T HA -0.007 4.305 4.350 -0.064 0.000 0.268 133 T C 1.376 176.174 174.700 0.164 0.000 1.073 133 T CA 1.470 63.656 62.100 0.144 0.000 1.134 133 T CB -0.092 68.840 68.868 0.107 0.000 0.884 133 T HN 0.896 nan 8.240 nan 0.000 0.479 134 G N 2.920 111.846 108.800 0.210 0.000 3.213 134 G HA2 0.215 4.137 3.960 -0.064 0.000 0.263 134 G HA3 0.215 4.137 3.960 -0.064 0.000 0.263 134 G C -0.681 174.349 174.900 0.217 0.000 0.829 134 G CA -0.524 44.680 45.100 0.173 0.000 1.983 134 G HN 0.210 nan 8.290 nan 0.000 0.616 135 D N 0.308 120.835 120.400 0.211 0.000 2.506 135 D HA 0.070 4.671 4.640 -0.064 0.000 0.234 135 D C 0.345 176.693 176.300 0.081 0.000 1.143 135 D CA 0.504 54.630 54.000 0.211 0.000 0.871 135 D CB 1.983 42.882 40.800 0.165 0.000 1.190 135 D HN 0.045 nan 8.370 nan 0.000 0.459 136 V N 3.612 123.549 119.914 0.039 0.000 2.370 136 V HA 0.215 4.296 4.120 -0.064 0.000 0.283 136 V C 0.480 176.532 176.094 -0.070 0.000 1.023 136 V CA -0.863 61.388 62.300 -0.081 0.000 0.857 136 V CB 1.470 33.169 31.823 -0.206 0.000 0.985 136 V HN 0.439 nan 8.190 nan 0.000 0.443 137 N N 4.712 123.370 118.700 -0.070 0.000 2.400 137 N HA 0.526 5.228 4.740 -0.064 0.000 0.288 137 N C -1.265 174.180 175.510 -0.108 0.000 1.024 137 N CA -0.506 52.503 53.050 -0.067 0.000 0.894 137 N CB 1.603 40.072 38.487 -0.030 0.000 1.173 137 N HN 0.598 nan 8.380 nan 0.000 0.487 138 I N 4.636 125.126 120.570 -0.135 0.000 2.359 138 I HA 0.299 4.431 4.170 -0.064 0.000 0.284 138 I C -2.300 173.777 176.117 -0.065 0.000 1.018 138 I CA -2.121 59.075 61.300 -0.173 0.000 1.173 138 I CB 1.927 39.713 38.000 -0.357 0.000 1.326 138 I HN 0.269 nan 8.210 nan 0.000 0.462 139 P HA 0.185 nan 4.420 nan 0.000 0.276 139 P C 0.749 178.060 177.300 0.019 0.000 1.235 139 P CA -0.222 62.880 63.100 0.003 0.000 0.772 139 P CB 0.905 32.611 31.700 0.010 0.000 0.871 140 L N 1.921 123.167 121.223 0.038 0.000 2.217 140 L HA -0.126 4.176 4.340 -0.064 0.000 0.211 140 L C 2.113 178.999 176.870 0.027 0.000 1.107 140 L CA 1.618 56.491 54.840 0.055 0.000 0.783 140 L CB -0.841 41.284 42.059 0.110 0.000 0.919 140 L HN 0.421 nan 8.230 nan 0.000 0.442 141 S N -0.697 115.018 115.700 0.026 0.000 2.500 141 S HA -0.137 4.295 4.470 -0.064 0.000 0.239 141 S C 2.051 176.656 174.600 0.009 0.000 0.989 141 S CA 0.973 59.184 58.200 0.018 0.000 0.951 141 S CB -0.415 62.798 63.200 0.020 0.000 0.759 141 S HN 0.541 nan 8.310 nan 0.000 0.523 142 S N 1.399 117.103 115.700 0.008 0.000 2.461 142 S HA 0.183 4.615 4.470 -0.064 0.000 0.228 142 S C 1.725 176.312 174.600 -0.021 0.000 1.005 142 S CA 0.201 58.409 58.200 0.013 0.000 0.942 142 S CB -0.662 62.562 63.200 0.039 0.000 0.776 142 S HN 0.528 nan 8.310 nan 0.000 0.514 143 L N 2.204 123.373 121.223 -0.090 0.000 2.072 143 L HA -0.060 4.242 4.340 -0.064 0.000 0.205 143 L C 3.135 179.898 176.870 -0.179 0.000 1.079 143 L CA 1.428 56.085 54.840 -0.305 0.000 0.752 143 L CB -0.862 40.861 42.059 -0.560 0.000 0.906 143 L HN 0.580 nan 8.230 nan 0.000 0.436 144 S N -0.159 115.522 115.700 -0.032 0.000 2.419 144 S HA -0.233 4.199 4.470 -0.064 0.000 0.235 144 S C 1.809 176.472 174.600 0.105 0.000 1.019 144 S CA 1.167 59.418 58.200 0.085 0.000 0.982 144 S CB -0.334 62.905 63.200 0.066 0.000 0.789 144 S HN 0.395 nan 8.310 nan 0.000 0.490 145 K N 0.218 120.654 120.400 0.061 0.000 2.418 145 K HA 0.274 4.556 4.320 -0.064 0.000 0.195 145 K C 0.739 177.384 176.600 0.074 0.000 1.035 145 K CA 0.020 56.342 56.287 0.059 0.000 1.003 145 K CB -0.046 32.475 32.500 0.036 0.000 0.793 145 K HN 0.490 nan 8.250 nan 0.000 0.494 146 M N 2.131 121.793 119.600 0.104 0.000 2.200 146 M HA 0.044 4.486 4.480 -0.064 0.000 0.355 146 M C -0.278 176.136 176.300 0.190 0.000 1.283 146 M CA -0.146 55.231 55.300 0.127 0.000 1.124 146 M CB 0.648 33.310 32.600 0.104 0.000 1.625 146 M HN -0.190 nan 8.290 nan 0.000 0.463 147 K N 5.031 125.480 120.400 0.083 0.000 2.412 147 K HA 0.125 4.407 4.320 -0.064 0.000 0.281 147 K C -0.706 175.897 176.600 0.005 0.000 1.027 147 K CA 0.065 56.375 56.287 0.038 0.000 0.989 147 K CB 0.657 33.158 32.500 0.001 0.000 0.935 147 K HN 0.638 nan 8.250 nan 0.000 0.475 148 K N 1.958 122.311 120.400 -0.079 0.000 2.126 148 K HA 0.076 4.358 4.320 -0.064 0.000 0.257 148 K C 0.319 176.847 176.600 -0.120 0.000 1.007 148 K CA -0.450 55.714 56.287 -0.206 0.000 0.928 148 K CB 0.886 33.186 32.500 -0.332 0.000 1.013 148 K HN 0.776 nan 8.250 nan 0.000 0.473 149 T N -2.002 112.482 114.554 -0.115 0.000 2.680 149 T HA -0.078 4.234 4.350 -0.064 0.000 0.314 149 T C 1.673 176.310 174.700 -0.105 0.000 1.045 149 T CA 0.131 62.185 62.100 -0.077 0.000 1.025 149 T CB 0.536 69.355 68.868 -0.082 0.000 1.000 149 T HN 0.767 nan 8.240 nan 0.000 0.535 150 T N -1.105 113.396 114.554 -0.089 0.000 2.759 150 T HA -0.174 4.138 4.350 -0.064 0.000 0.269 150 T C 1.182 175.817 174.700 -0.109 0.000 1.042 150 T CA 1.425 63.473 62.100 -0.087 0.000 1.140 150 T CB -0.685 68.141 68.868 -0.070 0.000 0.864 150 T HN 0.840 nan 8.240 nan 0.000 0.455 151 D N 0.885 121.199 120.400 -0.143 0.000 2.336 151 D HA 0.264 4.866 4.640 -0.064 0.000 0.228 151 D C 1.414 177.607 176.300 -0.178 0.000 1.120 151 D CA 0.327 54.231 54.000 -0.161 0.000 0.839 151 D CB -0.637 40.045 40.800 -0.198 0.000 0.932 151 D HN 0.673 nan 8.370 nan 0.000 0.509 152 G N 0.317 109.007 108.800 -0.183 0.000 2.132 152 G HA2 -0.222 3.700 3.960 -0.064 0.000 0.228 152 G HA3 -0.222 3.700 3.960 -0.064 0.000 0.228 152 G C -0.104 174.629 174.900 -0.279 0.000 1.000 152 G CA 0.148 45.123 45.100 -0.207 0.000 0.693 152 G HN 0.390 nan 8.290 nan 0.000 0.515 153 L N -0.706 120.348 121.223 -0.283 0.000 2.352 153 L HA 0.654 4.956 4.340 -0.064 0.000 0.269 153 L C 0.250 176.948 176.870 -0.288 0.000 1.034 153 L CA -1.553 53.141 54.840 -0.243 0.000 0.806 153 L CB 1.048 42.982 42.059 -0.209 0.000 1.244 153 L HN 0.083 nan 8.230 nan 0.000 0.447 154 Y N -0.109 120.231 120.300 0.067 0.000 2.350 154 Y HA 0.246 4.757 4.550 -0.064 0.000 0.340 154 Y C 0.115 175.994 175.900 -0.036 0.000 1.006 154 Y CA -0.241 57.853 58.100 -0.009 0.000 1.166 154 Y CB 0.502 39.005 38.460 0.072 0.000 1.168 154 Y HN 0.447 nan 8.280 nan 0.000 0.502 155 H N 4.687 123.622 119.070 -0.224 0.000 2.541 155 H HA 0.403 4.921 4.556 -0.064 0.000 0.316 155 H C -1.538 173.431 175.328 -0.598 0.000 1.043 155 H CA -0.854 54.962 56.048 -0.386 0.000 1.232 155 H CB 0.531 30.179 29.762 -0.190 0.000 1.406 155 H HN 0.555 nan 8.280 nan 0.000 0.469 156 F N 2.606 122.546 119.950 -0.016 0.000 2.480 156 F HA 0.205 4.694 4.527 -0.064 0.000 0.329 156 F C 0.153 175.886 175.800 -0.110 0.000 1.091 156 F CA -0.744 57.216 58.000 -0.066 0.000 0.972 156 F CB 1.955 41.019 39.000 0.107 0.000 1.150 156 F HN 0.505 nan 8.300 nan 0.000 0.467 157 Q N 3.169 122.933 119.800 -0.060 0.000 2.372 157 Q HA 0.530 4.832 4.340 -0.064 0.000 0.259 157 Q C -1.714 174.190 176.000 -0.159 0.000 0.993 157 Q CA -0.511 55.237 55.803 -0.092 0.000 0.854 157 Q CB 1.455 30.102 28.738 -0.151 0.000 1.231 157 Q HN 0.586 nan 8.270 nan 0.000 0.462 158 V N 4.496 124.217 119.914 -0.322 0.000 2.439 158 V HA 0.433 4.515 4.120 -0.064 0.000 0.282 158 V C -0.275 175.455 176.094 -0.606 0.000 1.039 158 V CA -0.480 61.504 62.300 -0.527 0.000 0.913 158 V CB 1.470 32.822 31.823 -0.785 0.000 0.983 158 V HN 0.697 nan 8.190 nan 0.000 0.460 159 K N 3.958 124.037 120.400 -0.534 0.000 2.316 159 K HA 0.664 4.946 4.320 -0.064 0.000 0.251 159 K C -1.813 174.532 176.600 -0.424 0.000 0.934 159 K CA -0.711 55.359 56.287 -0.361 0.000 0.802 159 K CB 2.373 34.616 32.500 -0.429 0.000 1.171 159 K HN 0.564 nan 8.250 nan 0.000 0.426 160 Y N 0.623 121.027 120.300 0.174 0.000 2.338 160 Y HA 0.094 4.600 4.550 -0.072 0.000 0.333 160 Y C -0.313 175.777 175.900 0.317 0.000 0.968 160 Y CA -1.074 57.159 58.100 0.221 0.000 1.123 160 Y CB 1.535 40.096 38.460 0.167 0.000 1.165 160 Y HN 0.561 nan 8.280 nan 0.000 0.452 161 D N 3.975 124.558 120.400 0.305 0.000 2.346 161 D HA 0.071 4.673 4.640 -0.064 0.000 0.260 161 D C 0.515 176.839 176.300 0.039 0.000 1.252 161 D CA 0.323 54.303 54.000 -0.033 0.000 0.895 161 D CB 0.943 41.745 40.800 0.002 0.000 1.097 161 D HN 0.684 nan 8.370 nan 0.000 0.489 162 L N 2.723 123.944 121.223 -0.004 0.000 2.622 162 L HA 0.003 4.305 4.340 -0.064 0.000 0.233 162 L C 1.039 177.906 176.870 -0.005 0.000 1.156 162 L CA 0.328 55.204 54.840 0.059 0.000 0.866 162 L CB -0.002 42.100 42.059 0.070 0.000 0.980 162 L HN 0.292 nan 8.230 nan 0.000 0.448 163 D N 0.361 120.734 120.400 -0.045 0.000 2.339 163 D HA 0.043 4.645 4.640 -0.064 0.000 0.217 163 D C 0.424 176.723 176.300 -0.001 0.000 1.050 163 D CA 0.559 54.538 54.000 -0.036 0.000 0.856 163 D CB 0.341 41.105 40.800 -0.061 0.000 0.922 163 D HN 0.264 nan 8.370 nan 0.000 0.518 164 K N 1.320 121.739 120.400 0.032 0.000 2.473 164 K HA 0.333 4.614 4.320 -0.064 0.000 0.246 164 K C -0.595 176.057 176.600 0.087 0.000 1.011 164 K CA -0.425 55.895 56.287 0.056 0.000 0.984 164 K CB 1.818 34.358 32.500 0.066 0.000 1.250 164 K HN -0.166 nan 8.250 nan 0.000 0.454 165 I N 1.752 122.365 120.570 0.071 0.000 2.569 165 I HA 0.272 4.404 4.170 -0.064 0.000 0.296 165 I C 0.097 176.259 176.117 0.076 0.000 1.028 165 I CA -1.058 60.292 61.300 0.083 0.000 1.082 165 I CB 1.636 39.675 38.000 0.065 0.000 1.264 165 I HN 0.440 nan 8.210 nan 0.000 0.429 166 N N 3.664 122.419 118.700 0.093 0.000 2.399 166 N HA 0.094 4.796 4.740 -0.064 0.000 0.250 166 N C 0.052 175.610 175.510 0.081 0.000 1.272 166 N CA 0.236 53.340 53.050 0.090 0.000 0.928 166 N CB 0.324 38.880 38.487 0.115 0.000 1.158 166 N HN 0.491 nan 8.380 nan 0.000 0.463 167 D N -0.596 119.845 120.400 0.069 0.000 3.041 167 D HA -0.147 4.455 4.640 -0.064 0.000 0.220 167 D C 0.760 177.088 176.300 0.047 0.000 1.157 167 D CA 1.438 55.474 54.000 0.061 0.000 0.876 167 D CB -1.495 39.354 40.800 0.082 0.000 1.107 167 D HN 0.884 nan 8.370 nan 0.000 0.422 168 G N -0.380 108.443 108.800 0.039 0.000 2.168 168 G HA2 -0.400 3.521 3.960 -0.064 0.000 0.263 168 G HA3 -0.400 3.521 3.960 -0.064 0.000 0.263 168 G C 0.294 175.207 174.900 0.022 0.000 0.977 168 G CA 0.872 45.987 45.100 0.026 0.000 0.659 168 G HN 0.489 nan 8.290 nan 0.000 0.533 169 K N -0.141 120.277 120.400 0.031 0.000 2.270 169 K HA 0.530 4.812 4.320 -0.064 0.000 0.276 169 K C 0.012 176.614 176.600 0.003 0.000 1.023 169 K CA -0.380 55.919 56.287 0.019 0.000 0.955 169 K CB 1.906 34.426 32.500 0.034 0.000 0.975 169 K HN 0.041 nan 8.250 nan 0.000 0.471 170 V N 4.643 124.546 119.914 -0.018 0.000 2.487 170 V HA 0.278 4.360 4.120 -0.064 0.000 0.298 170 V C -0.423 175.633 176.094 -0.063 0.000 1.028 170 V CA -0.875 61.404 62.300 -0.035 0.000 0.860 170 V CB 1.435 33.237 31.823 -0.034 0.000 0.991 170 V HN 0.580 nan 8.190 nan 0.000 0.427 171 L N 5.335 126.507 121.223 -0.085 0.000 2.264 171 L HA 0.456 4.757 4.340 -0.064 0.000 0.287 171 L C 0.855 177.645 176.870 -0.134 0.000 1.039 171 L CA -0.211 54.546 54.840 -0.139 0.000 0.829 171 L CB 1.356 43.291 42.059 -0.206 0.000 1.211 171 L HN 0.826 nan 8.230 nan 0.000 0.427 172 T N -0.552 113.927 114.554 -0.126 0.000 2.824 172 T HA 0.389 4.701 4.350 -0.064 0.000 0.277 172 T C 1.373 175.987 174.700 -0.144 0.000 0.975 172 T CA -0.014 62.018 62.100 -0.114 0.000 0.966 172 T CB 1.701 70.514 68.868 -0.090 0.000 1.054 172 T HN 0.537 nan 8.240 nan 0.000 0.533 173 A N 1.013 123.754 122.820 -0.131 0.000 2.024 173 A HA -0.082 4.200 4.320 -0.064 0.000 0.220 173 A C 2.018 179.507 177.584 -0.160 0.000 1.164 173 A CA 1.779 53.726 52.037 -0.150 0.000 0.643 173 A CB -1.030 17.902 19.000 -0.113 0.000 0.806 173 A HN 0.819 nan 8.150 nan 0.000 0.451 174 N N -1.424 117.198 118.700 -0.131 0.000 2.205 174 N HA 0.092 4.794 4.740 -0.064 0.000 0.201 174 N C -0.421 175.017 175.510 -0.121 0.000 1.128 174 N CA 0.193 53.172 53.050 -0.118 0.000 0.867 174 N CB 0.240 38.675 38.487 -0.086 0.000 0.996 174 N HN 0.203 nan 8.380 nan 0.000 0.503 175 T N 0.951 115.421 114.554 -0.139 0.000 2.829 175 T HA 0.063 4.375 4.350 -0.064 0.000 0.293 175 T C 0.360 174.972 174.700 -0.147 0.000 0.970 175 T CA 0.025 62.041 62.100 -0.139 0.000 1.168 175 T CB 0.646 69.421 68.868 -0.155 0.000 0.911 175 T HN -0.185 nan 8.240 nan 0.000 0.535 176 V N 6.122 125.966 119.914 -0.117 0.000 2.585 176 V HA 0.108 4.189 4.120 -0.064 0.000 0.296 176 V C 0.492 176.528 176.094 -0.096 0.000 1.035 176 V CA -0.008 62.235 62.300 -0.095 0.000 1.084 176 V CB 0.125 31.906 31.823 -0.070 0.000 0.953 176 V HN 0.658 nan 8.190 nan 0.000 0.483 177 L N 6.229 127.414 121.223 -0.064 0.000 2.283 177 L HA 0.494 4.795 4.340 -0.064 0.000 0.281 177 L C 1.373 178.278 176.870 0.059 0.000 1.033 177 L CA -0.326 54.514 54.840 -0.001 0.000 0.848 177 L CB 0.759 42.805 42.059 -0.021 0.000 1.226 177 L HN 0.627 nan 8.230 nan 0.000 0.429 178 R N 1.179 121.719 120.500 0.066 0.000 2.062 178 R HA -0.022 4.280 4.340 -0.064 0.000 0.231 178 R C -0.178 176.160 176.300 0.064 0.000 1.136 178 R CA 1.109 57.255 56.100 0.077 0.000 0.948 178 R CB 0.416 30.801 30.300 0.140 0.000 0.845 178 R HN 0.606 nan 8.270 nan 0.000 0.430 179 D N -0.618 119.834 120.400 0.087 0.000 2.419 179 D HA 0.363 4.965 4.640 -0.064 0.000 0.234 179 D C -0.585 175.730 176.300 0.026 0.000 1.014 179 D CA -0.450 53.558 54.000 0.012 0.000 0.919 179 D CB 2.130 42.946 40.800 0.026 0.000 1.366 179 D HN 0.098 nan 8.370 nan 0.000 0.490 180 I N 0.483 120.983 120.570 -0.117 0.000 2.433 180 I HA 0.300 4.431 4.170 -0.064 0.000 0.292 180 I C -0.245 175.744 176.117 -0.213 0.000 1.001 180 I CA -0.448 60.733 61.300 -0.198 0.000 1.119 180 I CB 2.108 40.041 38.000 -0.111 0.000 1.289 180 I HN 0.009 nan 8.210 nan 0.000 0.438 181 T N 6.622 121.011 114.554 -0.276 0.000 2.841 181 T HA 0.646 4.958 4.350 -0.064 0.000 0.283 181 T C -0.396 174.182 174.700 -0.203 0.000 1.000 181 T CA -0.376 61.637 62.100 -0.146 0.000 0.977 181 T CB 1.599 70.401 68.868 -0.111 0.000 0.979 181 T HN 0.271 nan 8.240 nan 0.000 0.446 182 I N 2.693 123.182 120.570 -0.136 0.000 2.436 182 I HA 0.531 4.662 4.170 -0.064 0.000 0.289 182 I C -0.763 175.195 176.117 -0.265 0.000 1.010 182 I CA -1.046 60.105 61.300 -0.249 0.000 1.098 182 I CB 2.015 39.802 38.000 -0.355 0.000 1.266 182 I HN 0.253 nan 8.210 nan 0.000 0.434 183 V N 6.888 126.597 119.914 -0.341 0.000 2.448 183 V HA 0.337 4.418 4.120 -0.064 0.000 0.295 183 V C -0.124 175.797 176.094 -0.288 0.000 1.025 183 V CA -0.701 61.319 62.300 -0.467 0.000 0.859 183 V CB 2.055 33.233 31.823 -1.075 0.000 0.988 183 V HN 0.402 nan 8.190 nan 0.000 0.431 184 V N 4.770 124.593 119.914 -0.153 0.000 2.240 184 V HA 0.579 4.660 4.120 -0.064 0.000 0.265 184 V C 0.699 176.819 176.094 0.043 0.000 1.073 184 V CA -0.439 61.850 62.300 -0.018 0.000 0.857 184 V CB 0.855 32.778 31.823 0.166 0.000 1.114 184 V HN 0.949 nan 8.190 nan 0.000 0.469 185 A N 2.824 125.622 122.820 -0.038 0.000 2.322 185 A HA 0.498 4.780 4.320 -0.064 0.000 0.269 185 A C 0.040 177.540 177.584 -0.139 0.000 1.094 185 A CA -0.339 51.692 52.037 -0.010 0.000 0.807 185 A CB 0.488 19.563 19.000 0.125 0.000 1.047 185 A HN 0.698 nan 8.150 nan 0.000 0.487 186 D N 1.364 121.555 120.400 -0.348 0.000 2.325 186 D HA 0.396 4.998 4.640 -0.064 0.000 0.251 186 D C 0.568 176.717 176.300 -0.251 0.000 1.196 186 D CA 0.457 54.073 54.000 -0.641 0.000 0.866 186 D CB 0.812 41.076 40.800 -0.894 0.000 1.101 186 D HN 0.503 nan 8.370 nan 0.000 0.476 187 G N 3.488 112.183 108.800 -0.176 0.000 3.515 187 G HA2 0.117 4.039 3.960 -0.064 0.000 0.288 187 G HA3 0.117 4.039 3.960 -0.064 0.000 0.288 187 G C 0.523 175.389 174.900 -0.058 0.000 1.012 187 G CA -0.694 44.361 45.100 -0.075 0.000 1.689 187 G HN 0.702 nan 8.290 nan 0.000 0.572 188 N N 0.011 118.675 118.700 -0.061 0.000 2.727 188 N HA -0.227 4.475 4.740 -0.064 0.000 0.249 188 N C 0.767 176.272 175.510 -0.009 0.000 1.048 188 N CA 0.947 53.981 53.050 -0.027 0.000 0.714 188 N CB -0.917 37.566 38.487 -0.007 0.000 0.959 188 N HN 0.711 nan 8.380 nan 0.000 0.544 189 S N -0.798 114.887 115.700 -0.025 0.000 2.730 189 S HA 0.522 4.954 4.470 -0.064 0.000 0.284 189 S C 0.431 175.097 174.600 0.111 0.000 1.153 189 S CA -0.071 58.157 58.200 0.046 0.000 0.995 189 S CB 1.590 64.825 63.200 0.058 0.000 1.058 189 S HN 0.239 nan 8.310 nan 0.000 0.552 190 D N -0.155 120.335 120.400 0.151 0.000 2.559 190 D HA 0.151 4.753 4.640 -0.064 0.000 0.234 190 D C -0.286 176.134 176.300 0.200 0.000 1.226 190 D CA -0.589 53.503 54.000 0.154 0.000 0.830 190 D CB -0.796 40.055 40.800 0.086 0.000 1.028 190 D HN 0.387 nan 8.370 nan 0.000 0.492 191 F N 2.009 122.091 119.950 0.219 0.000 2.572 191 F HA 0.382 4.872 4.527 -0.061 0.000 0.370 191 F C -0.023 175.885 175.800 0.180 0.000 1.103 191 F CA -0.153 57.988 58.000 0.236 0.000 1.286 191 F CB 0.687 39.911 39.000 0.373 0.000 1.105 191 F HN 0.149 nan 8.300 nan 0.000 0.583 192 A N 4.109 126.521 122.820 -0.680 0.000 2.486 192 A HA 0.873 5.155 4.320 -0.064 0.000 0.300 192 A C -0.241 176.794 177.584 -0.916 0.000 1.048 192 A CA 0.068 51.789 52.037 -0.527 0.000 0.696 192 A CB 1.293 20.163 19.000 -0.216 0.000 1.278 192 A HN 1.661 nan 8.150 nan 0.000 0.405 193 G N -0.343 108.214 108.800 -0.405 0.000 2.302 193 G HA2 0.470 4.392 3.960 -0.064 0.000 0.264 193 G HA3 0.470 4.392 3.960 -0.064 0.000 0.264 193 G C -0.668 174.265 174.900 0.055 0.000 1.335 193 G CA -0.001 44.973 45.100 -0.209 0.000 0.982 193 G HN 1.197 nan 8.290 nan 0.000 0.473 194 T N 1.313 115.888 114.554 0.035 0.000 2.859 194 T HA 0.704 5.016 4.350 -0.064 0.000 0.281 194 T C 0.291 174.835 174.700 -0.259 0.000 1.005 194 T CA -0.111 61.870 62.100 -0.198 0.000 1.025 194 T CB 1.285 69.969 68.868 -0.306 0.000 0.977 194 T HN 0.534 nan 8.240 nan 0.000 0.458 195 M N 2.466 121.607 119.600 -0.765 0.000 2.602 195 M HA 0.584 5.025 4.480 -0.064 0.000 0.312 195 M C -1.517 174.079 176.300 -1.174 0.000 1.181 195 M CA -0.873 53.870 55.300 -0.928 0.000 0.910 195 M CB 2.094 33.974 32.600 -1.200 0.000 1.723 195 M HN 0.663 nan 8.290 nan 0.000 0.459 196 Y N 1.024 120.923 120.300 -0.668 0.000 2.513 196 Y HA 0.681 5.192 4.550 -0.065 0.000 0.340 196 Y C -1.076 174.774 175.900 -0.083 0.000 1.055 196 Y CA -1.133 56.745 58.100 -0.371 0.000 1.020 196 Y CB 1.718 40.057 38.460 -0.202 0.000 1.301 196 Y HN 0.478 nan 8.280 nan 0.000 0.453 197 L N 2.566 123.860 121.223 0.120 0.000 2.362 197 L HA 0.680 4.982 4.340 -0.064 0.000 0.271 197 L C -1.121 175.871 176.870 0.204 0.000 1.002 197 L CA -0.566 54.376 54.840 0.169 0.000 0.818 197 L CB 2.054 44.084 42.059 -0.048 0.000 1.298 197 L HN 0.629 nan 8.230 nan 0.000 0.420 198 D N 0.548 121.160 120.400 0.352 0.000 2.599 198 D HA 0.278 4.880 4.640 -0.064 0.000 0.252 198 D C -0.813 175.687 176.300 0.332 0.000 1.232 198 D CA -0.514 53.738 54.000 0.421 0.000 0.819 198 D CB 1.635 42.652 40.800 0.362 0.000 1.401 198 D HN 0.556 nan 8.370 nan 0.000 0.429 199 N N 0.374 119.216 118.700 0.237 0.000 2.738 199 N HA -0.199 4.503 4.740 -0.064 0.000 0.249 199 N C -0.478 175.143 175.510 0.184 0.000 1.047 199 N CA 0.332 53.478 53.050 0.161 0.000 0.707 199 N CB -1.245 37.342 38.487 0.168 0.000 0.937 199 N HN 0.355 nan 8.380 nan 0.000 0.545 200 I N 1.324 121.982 120.570 0.147 0.000 2.436 200 I HA 0.190 4.322 4.170 -0.064 0.000 0.289 200 I C 0.911 177.104 176.117 0.127 0.000 1.083 200 I CA 0.138 61.544 61.300 0.176 0.000 1.372 200 I CB 0.236 38.280 38.000 0.072 0.000 1.408 200 I HN 0.242 nan 8.210 nan 0.000 0.516 201 R N 4.568 125.129 120.500 0.102 0.000 2.692 201 R HA 0.510 4.811 4.340 -0.064 0.000 0.269 201 R C -1.734 174.560 176.300 -0.010 0.000 1.030 201 R CA -0.929 55.200 56.100 0.048 0.000 0.882 201 R CB 1.029 31.401 30.300 0.119 0.000 1.250 201 R HN 0.112 nan 8.270 nan 0.000 0.465 202 F N 1.065 121.123 119.950 0.180 0.000 2.389 202 F HA 0.349 4.839 4.527 -0.061 0.000 0.337 202 F C 0.805 176.694 175.800 0.148 0.000 1.112 202 F CA 0.264 58.366 58.000 0.171 0.000 1.192 202 F CB 1.185 40.259 39.000 0.123 0.000 1.185 202 F HN 0.691 nan 8.300 nan 0.000 0.552 203 E N 0.000 120.420 120.200 0.367 0.000 2.725 203 E HA 0.000 4.312 4.350 -0.064 0.000 0.291 203 E CA 0.000 56.553 56.400 0.255 0.000 0.976 203 E CB 0.000 29.810 29.700 0.184 0.000 0.812 203 E HN 0.000 nan 8.360 nan 0.000 0.440