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 2f0c_1_B DATA FIRST_RESID 16 DATA SEQUENCE ETINDDLEAI NSELTSGGNV VHKTGDETIA GKKTFTGNVE VNGSLTLPTK DATA SEQUENCE SWSGELGGGI ILSLRKKGTT VEYSIGGEIS SSILANSNLV NRSVPNEFCP DATA SEQUENCE RNRCSLVGHM VGGWNAFHID IPSSGVCQWF GPTASSGTPR GTGTYPID 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.601 176.600 0.002 0.000 1.382 16 E CA 0.000 56.401 56.400 0.002 0.000 0.976 16 E CB 0.000 29.701 29.700 0.001 0.000 0.812 17 T N 0.942 115.498 114.554 0.002 0.000 2.759 17 T HA -0.059 4.304 4.350 0.021 0.000 0.269 17 T C 1.833 176.535 174.700 0.002 0.000 1.042 17 T CA 1.845 63.947 62.100 0.002 0.000 1.140 17 T CB -0.449 68.420 68.868 0.002 0.000 0.864 17 T HN 0.218 nan 8.240 nan 0.000 0.455 18 I N 1.408 121.980 120.570 0.002 0.000 2.127 18 I HA -0.228 3.955 4.170 0.021 0.000 0.241 18 I C 2.420 178.539 176.117 0.003 0.000 1.075 18 I CA 1.181 62.482 61.300 0.002 0.000 1.334 18 I CB -0.359 37.642 38.000 0.002 0.000 1.040 18 I HN 0.169 nan 8.210 nan 0.000 0.405 19 N N 0.686 119.387 118.700 0.003 0.000 2.188 19 N HA -0.162 4.591 4.740 0.021 0.000 0.184 19 N C 1.417 176.929 175.510 0.003 0.000 1.018 19 N CA 1.159 54.210 53.050 0.003 0.000 0.858 19 N CB -0.429 38.059 38.487 0.002 0.000 0.989 19 N HN 0.296 nan 8.380 nan 0.000 0.426 20 D N 0.851 121.253 120.400 0.003 0.000 2.104 20 D HA -0.122 4.531 4.640 0.021 0.000 0.194 20 D C 1.225 177.527 176.300 0.004 0.000 0.994 20 D CA 1.036 55.038 54.000 0.003 0.000 0.830 20 D CB -0.328 40.474 40.800 0.003 0.000 0.959 20 D HN 0.211 nan 8.370 nan 0.000 0.452 21 D N 0.097 120.500 120.400 0.004 0.000 2.097 21 D HA -0.082 4.571 4.640 0.021 0.000 0.195 21 D C 2.324 178.628 176.300 0.006 0.000 0.989 21 D CA 0.428 54.431 54.000 0.005 0.000 0.827 21 D CB -0.379 40.424 40.800 0.004 0.000 0.966 21 D HN 0.196 nan 8.370 nan 0.000 0.456 22 L N 0.888 122.115 121.223 0.006 0.000 2.083 22 L HA -0.136 4.216 4.340 0.021 0.000 0.209 22 L C 2.389 179.264 176.870 0.008 0.000 1.083 22 L CA 0.914 55.758 54.840 0.007 0.000 0.752 22 L CB -0.290 41.772 42.059 0.006 0.000 0.899 22 L HN 0.007 nan 8.230 nan 0.000 0.433 23 E N 0.350 120.554 120.200 0.006 0.000 2.049 23 E HA -0.269 4.094 4.350 0.021 0.000 0.198 23 E C 2.293 178.898 176.600 0.009 0.000 1.007 23 E CA 1.613 58.017 56.400 0.006 0.000 0.809 23 E CB -0.205 29.498 29.700 0.005 0.000 0.749 23 E HN 0.508 nan 8.360 nan 0.000 0.450 24 A N 1.063 123.889 122.820 0.009 0.000 1.902 24 A HA -0.159 4.174 4.320 0.021 0.000 0.217 24 A C 2.316 179.911 177.584 0.017 0.000 1.181 24 A CA 1.233 53.277 52.037 0.012 0.000 0.623 24 A CB -0.631 18.375 19.000 0.011 0.000 0.818 24 A HN 0.157 nan 8.150 nan 0.000 0.443 25 I N -0.035 120.545 120.570 0.016 0.000 2.202 25 I HA -0.241 3.942 4.170 0.021 0.000 0.242 25 I C 2.164 178.296 176.117 0.026 0.000 1.091 25 I CA 1.142 62.454 61.300 0.020 0.000 1.368 25 I CB -0.453 37.556 38.000 0.015 0.000 1.058 25 I HN 0.289 nan 8.210 nan 0.000 0.410 26 N N 0.288 119.000 118.700 0.020 0.000 2.104 26 N HA -0.195 4.557 4.740 0.021 0.000 0.190 26 N C 2.008 177.532 175.510 0.023 0.000 1.024 26 N CA 1.615 54.678 53.050 0.021 0.000 0.853 26 N CB -0.438 38.057 38.487 0.013 0.000 1.008 26 N HN 0.246 nan 8.380 nan 0.000 0.424 27 S N 1.344 117.055 115.700 0.019 0.000 2.351 27 S HA -0.183 4.300 4.470 0.021 0.000 0.220 27 S C 1.787 176.405 174.600 0.030 0.000 1.035 27 S CA 1.682 59.890 58.200 0.013 0.000 1.031 27 S CB -0.216 62.990 63.200 0.010 0.000 0.928 27 S HN 0.573 nan 8.310 nan 0.000 0.433 28 E N 0.504 120.738 120.200 0.057 0.000 2.268 28 E HA -0.094 4.269 4.350 0.021 0.000 0.195 28 E C 2.074 178.806 176.600 0.220 0.000 0.995 28 E CA 0.911 57.381 56.400 0.115 0.000 0.836 28 E CB -0.475 29.274 29.700 0.083 0.000 0.763 28 E HN 0.516 nan 8.360 nan 0.000 0.491 29 L N 0.999 122.307 121.223 0.142 0.000 2.291 29 L HA -0.062 4.291 4.340 0.021 0.000 0.214 29 L C 2.065 179.059 176.870 0.208 0.000 1.120 29 L CA 1.274 56.211 54.840 0.161 0.000 0.799 29 L CB -0.100 42.006 42.059 0.078 0.000 0.925 29 L HN 0.214 nan 8.230 nan 0.000 0.446 30 T N -1.914 112.691 114.554 0.086 0.000 3.004 30 T HA 0.089 4.452 4.350 0.021 0.000 0.243 30 T C 0.622 175.099 174.700 -0.373 0.000 1.020 30 T CA 0.770 62.843 62.100 -0.046 0.000 1.145 30 T CB 0.318 69.161 68.868 -0.042 0.000 0.876 30 T HN 0.440 nan 8.240 nan 0.000 0.449 31 S N -1.076 114.350 115.700 -0.457 0.000 2.611 31 S HA 0.612 5.094 4.470 0.021 0.000 0.268 31 S C 0.190 174.623 174.600 -0.278 0.000 1.156 31 S CA -0.133 57.645 58.200 -0.703 0.000 0.817 31 S CB 1.262 64.266 63.200 -0.326 0.000 1.122 31 S HN 0.916 nan 8.310 nan 0.000 0.466 32 G N 0.858 109.580 108.800 -0.129 0.000 2.552 32 G HA2 0.284 4.256 3.960 0.021 0.000 0.265 32 G HA3 0.284 4.256 3.960 0.021 0.000 0.265 32 G C 1.240 176.232 174.900 0.153 0.000 1.234 32 G CA 0.985 46.109 45.100 0.040 0.000 0.944 32 G HN 2.799 nan 8.290 nan 0.000 0.568 33 G N -0.598 108.255 108.800 0.088 0.000 2.578 33 G HA2 -0.086 3.887 3.960 0.021 0.000 0.275 33 G HA3 -0.086 3.887 3.960 0.021 0.000 0.275 33 G C 0.532 175.476 174.900 0.073 0.000 1.271 33 G CA 1.142 46.290 45.100 0.080 0.000 0.941 33 G HN 2.150 nan 8.290 nan 0.000 0.564 34 N N -0.750 117.978 118.700 0.047 0.000 2.275 34 N HA 0.397 5.150 4.740 0.021 0.000 0.236 34 N C -0.114 175.389 175.510 -0.013 0.000 1.154 34 N CA 0.374 53.436 53.050 0.019 0.000 0.866 34 N CB 0.510 39.001 38.487 0.006 0.000 1.093 34 N HN 0.550 nan 8.380 nan 0.000 0.515 35 V N 0.863 120.758 119.914 -0.033 0.000 2.472 35 V HA 0.378 4.511 4.120 0.021 0.000 0.290 35 V C 0.197 176.114 176.094 -0.295 0.000 1.037 35 V CA -0.953 61.234 62.300 -0.189 0.000 0.908 35 V CB 1.807 33.445 31.823 -0.309 0.000 0.985 35 V HN -0.160 nan 8.190 nan 0.000 0.454 36 V N 4.910 124.680 119.914 -0.241 0.000 2.530 36 V HA 0.276 4.409 4.120 0.021 0.000 0.282 36 V C -0.071 175.836 176.094 -0.311 0.000 1.048 36 V CA -0.233 61.972 62.300 -0.158 0.000 0.997 36 V CB 0.456 32.250 31.823 -0.048 0.000 0.987 36 V HN 0.907 nan 8.190 nan 0.000 0.477 37 H N 2.572 121.654 119.070 0.020 0.000 2.615 37 H HA 0.443 5.012 4.556 0.021 0.000 0.346 37 H C 0.573 175.914 175.328 0.021 0.000 1.200 37 H CA -0.857 55.202 56.048 0.018 0.000 1.264 37 H CB 1.209 30.979 29.762 0.013 0.000 1.699 37 H HN 0.426 nan 8.280 nan 0.000 0.567 38 K N 0.284 120.771 120.400 0.146 0.000 2.487 38 K HA 0.049 4.382 4.320 0.021 0.000 0.192 38 K C 0.043 176.688 176.600 0.075 0.000 1.027 38 K CA 0.530 56.868 56.287 0.085 0.000 1.054 38 K CB 0.207 32.745 32.500 0.062 0.000 0.824 38 K HN 0.682 nan 8.250 nan 0.000 0.510 39 T N -3.120 111.490 114.554 0.093 0.000 2.887 39 T HA 0.667 5.029 4.350 0.021 0.000 0.292 39 T C 0.036 174.768 174.700 0.054 0.000 1.087 39 T CA -0.388 61.744 62.100 0.053 0.000 1.009 39 T CB 2.286 71.168 68.868 0.023 0.000 1.203 39 T HN 0.181 nan 8.240 nan 0.000 0.518 40 G N 0.981 109.797 108.800 0.026 0.000 2.785 40 G HA2 0.101 4.073 3.960 0.021 0.000 0.686 40 G HA3 0.101 4.073 3.960 0.021 0.000 0.686 40 G C -1.316 173.602 174.900 0.030 0.000 1.155 40 G CA -0.843 44.267 45.100 0.017 0.000 0.760 40 G HN 0.924 nan 8.290 nan 0.000 0.624 41 D N 1.974 122.386 120.400 0.020 0.000 2.339 41 D HA 0.458 5.110 4.640 0.021 0.000 0.256 41 D C 0.694 177.013 176.300 0.031 0.000 1.214 41 D CA 0.740 54.754 54.000 0.023 0.000 0.877 41 D CB 0.931 41.740 40.800 0.015 0.000 1.111 41 D HN 0.539 nan 8.370 nan 0.000 0.478 42 E N 0.706 120.931 120.200 0.041 0.000 2.340 42 E HA 0.403 4.765 4.350 0.021 0.000 0.273 42 E C -0.797 175.829 176.600 0.042 0.000 0.891 42 E CA -0.858 55.572 56.400 0.050 0.000 0.757 42 E CB 2.034 31.781 29.700 0.078 0.000 1.231 42 E HN 0.127 nan 8.360 nan 0.000 0.439 43 T N 2.277 116.854 114.554 0.039 0.000 2.794 43 T HA 0.532 4.895 4.350 0.021 0.000 0.280 43 T C -0.226 174.494 174.700 0.033 0.000 0.987 43 T CA -0.408 61.711 62.100 0.033 0.000 0.993 43 T CB 0.333 69.217 68.868 0.025 0.000 0.939 43 T HN 0.261 nan 8.240 nan 0.000 0.449 44 I N 2.743 123.333 120.570 0.033 0.000 2.439 44 I HA 0.566 4.749 4.170 0.021 0.000 0.283 44 I C 0.232 176.364 176.117 0.024 0.000 1.023 44 I CA -0.929 60.389 61.300 0.031 0.000 1.100 44 I CB 1.442 39.468 38.000 0.044 0.000 1.238 44 I HN 0.651 nan 8.210 nan 0.000 0.445 45 A N 4.555 127.384 122.820 0.014 0.000 2.269 45 A HA 0.964 5.296 4.320 0.021 0.000 0.319 45 A C 0.373 177.957 177.584 0.000 0.000 1.110 45 A CA 0.047 52.090 52.037 0.009 0.000 0.847 45 A CB 0.955 19.959 19.000 0.006 0.000 1.161 45 A HN 1.124 nan 8.150 nan 0.000 0.497 46 G N -0.141 108.658 108.800 -0.002 0.000 2.675 46 G HA2 0.000 3.973 3.960 0.021 0.000 0.686 46 G HA3 0.000 3.973 3.960 0.021 0.000 0.686 46 G C -0.395 174.498 174.900 -0.012 0.000 1.215 46 G CA -0.150 44.943 45.100 -0.012 0.000 0.777 46 G HN 1.004 nan 8.290 nan 0.000 0.638 47 K N 0.949 121.338 120.400 -0.018 0.000 2.349 47 K HA 0.346 4.678 4.320 0.021 0.000 0.289 47 K C -0.187 176.385 176.600 -0.047 0.000 1.064 47 K CA -0.327 55.950 56.287 -0.017 0.000 0.947 47 K CB 0.214 32.705 32.500 -0.016 0.000 1.007 47 K HN 0.277 nan 8.250 nan 0.000 0.478 48 K N 3.469 123.842 120.400 -0.045 0.000 2.293 48 K HA 0.207 4.540 4.320 0.021 0.000 0.267 48 K C -0.876 175.627 176.600 -0.162 0.000 1.010 48 K CA -0.538 55.652 56.287 -0.161 0.000 0.875 48 K CB 1.829 34.227 32.500 -0.170 0.000 1.106 48 K HN 0.490 nan 8.250 nan 0.000 0.450 49 T N 3.856 118.269 114.554 -0.234 0.000 2.770 49 T HA 0.406 4.769 4.350 0.021 0.000 0.297 49 T C -0.273 174.288 174.700 -0.232 0.000 0.997 49 T CA -0.433 61.594 62.100 -0.123 0.000 0.949 49 T CB -0.145 68.683 68.868 -0.068 0.000 0.941 49 T HN 0.169 nan 8.240 nan 0.000 0.457 50 F N 2.752 122.699 119.950 -0.005 0.000 2.390 50 F HA 0.252 4.792 4.527 0.021 0.000 0.361 50 F C 2.048 177.845 175.800 -0.004 0.000 1.124 50 F CA -0.827 57.170 58.000 -0.005 0.000 1.149 50 F CB 1.036 40.033 39.000 -0.005 0.000 1.160 50 F HN 0.594 nan 8.300 nan 0.000 0.501 51 T N -0.770 113.850 114.554 0.109 0.000 3.067 51 T HA 0.229 4.592 4.350 0.021 0.000 0.261 51 T C 1.102 175.848 174.700 0.076 0.000 1.110 51 T CA 0.460 62.601 62.100 0.068 0.000 1.113 51 T CB -0.188 68.696 68.868 0.026 0.000 0.917 51 T HN 0.588 nan 8.240 nan 0.000 0.499 52 G N 1.152 110.015 108.800 0.105 0.000 2.782 52 G HA2 0.535 4.508 3.960 0.021 0.000 0.201 52 G HA3 0.535 4.508 3.960 0.021 0.000 0.201 52 G C -0.728 174.213 174.900 0.068 0.000 1.374 52 G CA -0.925 44.221 45.100 0.077 0.000 1.039 52 G HN 0.277 nan 8.290 nan 0.000 0.576 53 N N -0.731 117.992 118.700 0.039 0.000 2.498 53 N HA 0.514 5.267 4.740 0.021 0.000 0.287 53 N C -0.777 174.716 175.510 -0.028 0.000 1.097 53 N CA -0.236 52.817 53.050 0.004 0.000 0.973 53 N CB 2.038 40.524 38.487 -0.002 0.000 1.153 53 N HN 0.129 nan 8.380 nan 0.000 0.472 54 V N 0.805 120.669 119.914 -0.083 0.000 2.604 54 V HA 0.387 4.519 4.120 0.021 0.000 0.305 54 V C -0.062 175.959 176.094 -0.121 0.000 1.043 54 V CA -0.761 61.438 62.300 -0.168 0.000 0.888 54 V CB 1.949 33.567 31.823 -0.341 0.000 0.995 54 V HN 0.648 nan 8.190 nan 0.000 0.429 55 E N 3.001 123.136 120.200 -0.108 0.000 2.238 55 E HA 0.731 5.094 4.350 0.021 0.000 0.267 55 E C -1.904 174.646 176.600 -0.083 0.000 0.887 55 E CA -0.542 55.812 56.400 -0.078 0.000 0.769 55 E CB 2.326 31.997 29.700 -0.049 0.000 1.187 55 E HN 0.440 nan 8.360 nan 0.000 0.416 56 V N 4.831 124.703 119.914 -0.069 0.000 2.444 56 V HA 0.215 4.348 4.120 0.021 0.000 0.294 56 V C 0.135 176.206 176.094 -0.038 0.000 1.022 56 V CA -0.789 61.476 62.300 -0.058 0.000 0.850 56 V CB 1.483 33.268 31.823 -0.062 0.000 0.992 56 V HN 0.720 nan 8.190 nan 0.000 0.426 57 N N 2.944 121.626 118.700 -0.030 0.000 2.415 57 N HA 0.080 4.832 4.740 0.021 0.000 0.176 57 N C 1.048 176.548 175.510 -0.017 0.000 1.042 57 N CA 0.857 53.895 53.050 -0.021 0.000 0.902 57 N CB 0.497 38.974 38.487 -0.016 0.000 0.986 57 N HN 0.768 nan 8.380 nan 0.000 0.447 58 G N 0.080 108.870 108.800 -0.017 0.000 2.714 58 G HA2 0.322 4.295 3.960 0.021 0.000 0.197 58 G HA3 0.322 4.295 3.960 0.021 0.000 0.197 58 G C -0.227 174.664 174.900 -0.015 0.000 1.449 58 G CA -0.211 44.881 45.100 -0.013 0.000 1.065 58 G HN 0.238 nan 8.290 nan 0.000 0.575 59 S N -1.173 114.520 115.700 -0.012 0.000 2.610 59 S HA 0.530 5.012 4.470 0.021 0.000 0.273 59 S C -0.629 173.962 174.600 -0.015 0.000 1.274 59 S CA -0.528 57.665 58.200 -0.011 0.000 1.023 59 S CB 1.588 64.784 63.200 -0.007 0.000 0.962 59 S HN 0.741 nan 8.310 nan 0.000 0.523 60 L N 2.329 123.542 121.223 -0.016 0.000 2.316 60 L HA 0.558 4.911 4.340 0.021 0.000 0.280 60 L C -0.664 176.200 176.870 -0.012 0.000 1.006 60 L CA 0.049 54.878 54.840 -0.019 0.000 0.836 60 L CB 1.365 43.408 42.059 -0.027 0.000 1.221 60 L HN 0.883 nan 8.230 nan 0.000 0.418 61 T N 6.207 120.756 114.554 -0.007 0.000 2.771 61 T HA 0.637 5.000 4.350 0.021 0.000 0.281 61 T C -0.087 174.612 174.700 -0.001 0.000 0.982 61 T CA -0.344 61.754 62.100 -0.002 0.000 0.978 61 T CB 0.960 69.829 68.868 0.002 0.000 0.930 61 T HN 0.441 nan 8.240 nan 0.000 0.447 62 L N 3.287 124.509 121.223 -0.001 0.000 2.304 62 L HA 0.577 4.930 4.340 0.021 0.000 0.268 62 L C -2.204 174.666 176.870 -0.000 0.000 1.010 62 L CA -2.865 51.974 54.840 -0.002 0.000 0.813 62 L CB 0.777 42.832 42.059 -0.006 0.000 1.315 62 L HN 0.345 nan 8.230 nan 0.000 0.445 63 P HA 0.108 nan 4.420 nan 0.000 0.267 63 P C -0.843 176.454 177.300 -0.004 0.000 1.205 63 P CA -0.071 63.026 63.100 -0.006 0.000 0.765 63 P CB 0.522 32.212 31.700 -0.017 0.000 0.828 64 T N -0.048 114.513 114.554 0.011 0.000 2.876 64 T HA 0.794 5.157 4.350 0.021 0.000 0.289 64 T C -0.815 173.919 174.700 0.057 0.000 1.014 64 T CA -0.892 61.228 62.100 0.033 0.000 0.986 64 T CB 2.123 71.017 68.868 0.043 0.000 1.021 64 T HN 0.231 nan 8.240 nan 0.000 0.458 65 K N 0.997 121.461 120.400 0.106 0.000 2.542 65 K HA 0.685 5.017 4.320 0.021 0.000 0.259 65 K C -1.406 175.420 176.600 0.378 0.000 0.932 65 K CA -0.407 55.994 56.287 0.190 0.000 0.820 65 K CB 2.438 35.004 32.500 0.111 0.000 1.345 65 K HN 0.756 nan 8.250 nan 0.000 0.432 66 S N 1.831 117.748 115.700 0.362 0.000 2.566 66 S HA 0.748 5.231 4.470 0.021 0.000 0.298 66 S C -1.836 172.946 174.600 0.303 0.000 1.083 66 S CA -0.709 57.675 58.200 0.306 0.000 0.978 66 S CB 1.044 64.336 63.200 0.154 0.000 1.073 66 S HN 0.610 nan 8.310 nan 0.000 0.491 67 W N 1.123 122.326 121.300 -0.161 0.000 3.479 67 W HA 0.632 5.304 4.660 0.021 0.000 0.304 67 W C -1.253 175.141 176.519 -0.209 0.000 1.243 67 W CA -0.184 57.013 57.345 -0.248 0.000 1.202 67 W CB 1.386 30.501 29.460 -0.575 0.000 1.346 67 W HN 0.580 nan 8.180 nan 0.000 0.539 68 S N 3.050 118.132 115.700 -1.029 0.000 2.540 68 S HA 0.900 5.382 4.470 0.021 0.000 0.275 68 S C -0.788 172.831 174.600 -1.636 0.000 1.123 68 S CA -0.030 57.530 58.200 -1.067 0.000 0.907 68 S CB 1.278 64.191 63.200 -0.480 0.000 1.081 68 S HN 1.225 nan 8.310 nan 0.000 0.476 69 G N 1.716 109.678 108.800 -1.396 0.000 2.673 69 G HA2 0.442 4.415 3.960 0.021 0.000 0.292 69 G HA3 0.442 4.415 3.960 0.021 0.000 0.292 69 G C -1.781 172.932 174.900 -0.311 0.000 1.450 69 G CA -0.638 43.973 45.100 -0.816 0.000 0.837 69 G HN 0.686 nan 8.290 nan 0.000 0.505 70 E N 1.417 121.530 120.200 -0.145 0.000 2.129 70 E HA 0.211 4.574 4.350 0.021 0.000 0.283 70 E C 0.894 177.502 176.600 0.013 0.000 1.080 70 E CA -0.503 55.859 56.400 -0.064 0.000 0.867 70 E CB 0.531 30.192 29.700 -0.065 0.000 1.056 70 E HN 0.396 nan 8.360 nan 0.000 0.404 71 L N 3.775 125.023 121.223 0.042 0.000 2.046 71 L HA 0.070 4.423 4.340 0.021 0.000 0.208 71 L C 1.245 178.123 176.870 0.014 0.000 1.077 71 L CA 1.103 55.988 54.840 0.074 0.000 0.747 71 L CB -0.362 41.744 42.059 0.080 0.000 0.896 71 L HN 0.727 nan 8.230 nan 0.000 0.432 72 G N -3.338 105.441 108.800 -0.035 0.000 2.358 72 G HA2 0.355 4.327 3.960 0.021 0.000 0.303 72 G HA3 0.355 4.327 3.960 0.021 0.000 0.303 72 G C 0.224 175.043 174.900 -0.135 0.000 1.537 72 G CA -0.414 44.641 45.100 -0.075 0.000 0.928 72 G HN 0.238 nan 8.290 nan 0.000 0.656 73 G N -0.970 107.741 108.800 -0.148 0.000 2.212 73 G HA2 0.284 4.257 3.960 0.021 0.000 0.267 73 G HA3 0.284 4.257 3.960 0.021 0.000 0.267 73 G C 2.061 176.846 174.900 -0.191 0.000 1.002 73 G CA 1.575 46.557 45.100 -0.197 0.000 0.729 73 G HN 2.942 nan 8.290 nan 0.000 0.517 74 G N -1.475 107.241 108.800 -0.141 0.000 2.195 74 G HA2 -0.248 3.725 3.960 0.021 0.000 0.246 74 G HA3 -0.248 3.725 3.960 0.021 0.000 0.246 74 G C 0.440 175.269 174.900 -0.118 0.000 0.984 74 G CA 0.247 45.274 45.100 -0.123 0.000 0.633 74 G HN 1.278 nan 8.290 nan 0.000 0.525 75 I N 1.898 122.386 120.570 -0.135 0.000 2.471 75 I HA 0.374 4.556 4.170 0.021 0.000 0.286 75 I C 0.652 176.741 176.117 -0.046 0.000 1.079 75 I CA -0.170 61.071 61.300 -0.099 0.000 1.398 75 I CB 0.760 38.687 38.000 -0.121 0.000 1.403 75 I HN 0.030 nan 8.210 nan 0.000 0.530 76 I N 7.036 127.590 120.570 -0.026 0.000 2.412 76 I HA 0.323 4.506 4.170 0.021 0.000 0.296 76 I C -0.652 175.476 176.117 0.019 0.000 0.987 76 I CA -0.768 60.510 61.300 -0.037 0.000 1.180 76 I CB 1.909 39.869 38.000 -0.067 0.000 1.340 76 I HN 0.352 nan 8.210 nan 0.000 0.455 77 L N 5.565 126.797 121.223 0.016 0.000 2.325 77 L HA 0.500 4.853 4.340 0.021 0.000 0.281 77 L C -0.566 176.319 176.870 0.026 0.000 1.004 77 L CA 0.224 55.131 54.840 0.111 0.000 0.823 77 L CB 1.636 43.832 42.059 0.229 0.000 1.236 77 L HN 0.487 nan 8.230 nan 0.000 0.415 78 S N 6.025 121.769 115.700 0.074 0.000 2.449 78 S HA 0.763 5.246 4.470 0.021 0.000 0.310 78 S C -0.657 174.021 174.600 0.130 0.000 1.096 78 S CA -0.514 57.700 58.200 0.022 0.000 1.095 78 S CB 0.915 64.115 63.200 -0.001 0.000 1.007 78 S HN 0.507 nan 8.310 nan 0.000 0.474 79 L N 2.919 124.208 121.223 0.110 0.000 2.370 79 L HA 0.682 5.035 4.340 0.021 0.000 0.266 79 L C -0.159 176.797 176.870 0.142 0.000 1.002 79 L CA -0.770 54.158 54.840 0.147 0.000 0.818 79 L CB 2.094 44.189 42.059 0.060 0.000 1.325 79 L HN 0.492 nan 8.230 nan 0.000 0.418 80 R N 2.324 122.950 120.500 0.210 0.000 2.514 80 R HA 0.340 4.693 4.340 0.021 0.000 0.296 80 R C -1.204 175.242 176.300 0.242 0.000 1.012 80 R CA -0.739 55.510 56.100 0.249 0.000 0.897 80 R CB 1.909 32.292 30.300 0.140 0.000 1.184 80 R HN 0.554 nan 8.270 nan 0.000 0.440 81 K N 3.490 124.076 120.400 0.311 0.000 2.234 81 K HA 0.237 4.570 4.320 0.021 0.000 0.282 81 K C -0.951 175.673 176.600 0.040 0.000 1.039 81 K CA -0.273 56.076 56.287 0.104 0.000 0.928 81 K CB 0.877 33.336 32.500 -0.069 0.000 1.039 81 K HN 0.427 nan 8.250 nan 0.000 0.470 82 K N 3.309 123.711 120.400 0.004 0.000 2.559 82 K HA 0.254 4.587 4.320 0.021 0.000 0.249 82 K C 0.091 176.679 176.600 -0.021 0.000 0.958 82 K CA -0.272 56.013 56.287 -0.003 0.000 0.901 82 K CB 1.618 34.119 32.500 0.001 0.000 1.124 82 K HN 0.963 nan 8.250 nan 0.000 0.437 83 G N 2.011 110.796 108.800 -0.026 0.000 2.596 83 G HA2 -0.415 3.558 3.960 0.021 0.000 0.304 83 G HA3 -0.415 3.558 3.960 0.021 0.000 0.304 83 G C 0.703 175.576 174.900 -0.045 0.000 1.189 83 G CA 0.886 45.968 45.100 -0.030 0.000 0.986 83 G HN 0.602 nan 8.290 nan 0.000 0.548 84 T N -2.067 112.465 114.554 -0.036 0.000 3.134 84 T HA 0.542 4.905 4.350 0.021 0.000 0.260 84 T C 0.533 175.206 174.700 -0.045 0.000 1.027 84 T CA 1.131 63.208 62.100 -0.038 0.000 0.913 84 T CB 0.373 69.230 68.868 -0.018 0.000 1.046 84 T HN 0.720 nan 8.240 nan 0.000 0.553 85 T N 2.069 116.590 114.554 -0.056 0.000 2.824 85 T HA 0.599 4.962 4.350 0.021 0.000 0.280 85 T C -0.505 174.117 174.700 -0.130 0.000 0.995 85 T CA -0.485 61.565 62.100 -0.083 0.000 1.009 85 T CB 1.895 70.736 68.868 -0.044 0.000 0.955 85 T HN 0.080 nan 8.240 nan 0.000 0.452 86 V N 3.747 123.486 119.914 -0.293 0.000 2.370 86 V HA 0.298 4.431 4.120 0.021 0.000 0.283 86 V C 0.224 176.220 176.094 -0.164 0.000 1.023 86 V CA -0.872 61.252 62.300 -0.293 0.000 0.857 86 V CB 1.372 32.814 31.823 -0.635 0.000 0.985 86 V HN 0.852 nan 8.190 nan 0.000 0.443 87 E N 4.443 124.638 120.200 -0.008 0.000 2.289 87 E HA 0.410 4.773 4.350 0.021 0.000 0.278 87 E C -1.179 175.504 176.600 0.139 0.000 1.032 87 E CA -0.229 56.182 56.400 0.019 0.000 0.854 87 E CB 0.943 30.645 29.700 0.003 0.000 1.046 87 E HN 0.721 nan 8.360 nan 0.000 0.409 88 Y N -0.822 119.550 120.300 0.119 0.000 2.524 88 Y HA 0.717 5.279 4.550 0.021 0.000 0.344 88 Y C -0.574 175.404 175.900 0.131 0.000 1.012 88 Y CA -1.181 57.020 58.100 0.169 0.000 1.068 88 Y CB 1.650 40.276 38.460 0.277 0.000 1.249 88 Y HN 0.175 nan 8.280 nan 0.000 0.468 89 S N 3.201 119.069 115.700 0.281 0.000 2.672 89 S HA 0.511 4.994 4.470 0.021 0.000 0.291 89 S C -0.873 173.893 174.600 0.277 0.000 1.145 89 S CA -0.664 57.660 58.200 0.206 0.000 1.013 89 S CB 0.665 63.918 63.200 0.088 0.000 1.017 89 S HN 0.646 nan 8.310 nan 0.000 0.487 90 I N 3.045 123.814 120.570 0.332 0.000 2.474 90 I HA 0.580 4.763 4.170 0.021 0.000 0.287 90 I C 1.013 177.251 176.117 0.201 0.000 1.048 90 I CA 0.174 61.651 61.300 0.295 0.000 1.383 90 I CB 1.034 39.281 38.000 0.411 0.000 1.412 90 I HN 0.727 nan 8.210 nan 0.000 0.531 91 G N 2.708 111.589 108.800 0.134 0.000 2.911 91 G HA2 0.711 4.684 3.960 0.021 0.000 0.299 91 G HA3 0.711 4.684 3.960 0.021 0.000 0.299 91 G C -0.264 174.655 174.900 0.031 0.000 1.283 91 G CA -0.270 44.876 45.100 0.076 0.000 0.805 91 G HN 1.012 nan 8.290 nan 0.000 0.548 92 G N -0.801 107.999 108.800 0.000 0.000 2.553 92 G HA2 0.198 4.171 3.960 0.021 0.000 0.242 92 G HA3 0.198 4.171 3.960 0.021 0.000 0.242 92 G C -0.183 174.694 174.900 -0.039 0.000 1.277 92 G CA 0.740 45.821 45.100 -0.031 0.000 0.910 92 G HN 1.332 nan 8.290 nan 0.000 0.576 93 E N -1.221 118.936 120.200 -0.071 0.000 2.381 93 E HA 0.433 4.796 4.350 0.021 0.000 0.286 93 E C -0.537 175.983 176.600 -0.132 0.000 0.960 93 E CA -0.903 55.446 56.400 -0.086 0.000 0.793 93 E CB 1.193 30.854 29.700 -0.065 0.000 1.225 93 E HN 0.650 nan 8.360 nan 0.000 0.420 94 I N 3.799 124.266 120.570 -0.172 0.000 2.505 94 I HA 0.017 4.200 4.170 0.021 0.000 0.287 94 I C 0.997 177.014 176.117 -0.167 0.000 1.104 94 I CA 0.425 61.586 61.300 -0.231 0.000 1.387 94 I CB 0.663 38.474 38.000 -0.314 0.000 1.404 94 I HN 0.512 nan 8.210 nan 0.000 0.528 95 S N 2.445 118.051 115.700 -0.156 0.000 2.603 95 S HA 0.258 4.741 4.470 0.021 0.000 0.232 95 S C 0.303 174.835 174.600 -0.113 0.000 1.016 95 S CA -0.290 57.840 58.200 -0.115 0.000 0.976 95 S CB 0.184 63.327 63.200 -0.095 0.000 0.921 95 S HN 0.661 nan 8.310 nan 0.000 0.516 96 S N 0.214 115.828 115.700 -0.142 0.000 2.625 96 S HA 0.659 5.142 4.470 0.021 0.000 0.271 96 S C -0.595 173.907 174.600 -0.164 0.000 1.161 96 S CA -0.658 57.465 58.200 -0.129 0.000 0.820 96 S CB 1.129 64.262 63.200 -0.112 0.000 1.137 96 S HN 0.115 nan 8.310 nan 0.000 0.470 97 S N 0.236 115.854 115.700 -0.136 0.000 2.525 97 S HA 0.371 4.854 4.470 0.021 0.000 0.285 97 S C -0.412 174.072 174.600 -0.194 0.000 1.283 97 S CA -0.426 57.686 58.200 -0.147 0.000 1.072 97 S CB -1.032 62.110 63.200 -0.097 0.000 0.867 97 S HN 0.486 nan 8.310 nan 0.000 0.492 98 I N 6.221 126.624 120.570 -0.278 0.000 2.382 98 I HA 0.313 4.496 4.170 0.021 0.000 0.286 98 I C -0.222 175.761 176.117 -0.224 0.000 1.002 98 I CA -0.615 60.472 61.300 -0.354 0.000 1.135 98 I CB 1.388 38.941 38.000 -0.745 0.000 1.288 98 I HN 0.429 nan 8.210 nan 0.000 0.448 99 L N 5.139 126.303 121.223 -0.099 0.000 2.417 99 L HA 0.424 4.777 4.340 0.021 0.000 0.268 99 L C 0.968 177.910 176.870 0.120 0.000 1.158 99 L CA -0.463 54.379 54.840 0.004 0.000 0.819 99 L CB 0.846 42.902 42.059 -0.005 0.000 1.112 99 L HN 0.677 nan 8.230 nan 0.000 0.458 100 A N 2.762 125.677 122.820 0.158 0.000 2.567 100 A HA 0.019 4.351 4.320 0.021 0.000 0.240 100 A C 0.920 178.543 177.584 0.064 0.000 1.053 100 A CA 0.393 52.531 52.037 0.169 0.000 0.755 100 A CB -0.363 18.708 19.000 0.118 0.000 0.978 100 A HN 1.052 nan 8.150 nan 0.000 0.507 101 N N -0.661 117.999 118.700 -0.066 0.000 2.909 101 N HA -0.191 4.562 4.740 0.021 0.000 0.242 101 N C 0.193 175.565 175.510 -0.229 0.000 0.975 101 N CA 0.907 53.825 53.050 -0.220 0.000 0.921 101 N CB -1.543 36.986 38.487 0.070 0.000 1.112 101 N HN 1.058 nan 8.380 nan 0.000 0.581 102 S N 0.536 116.156 115.700 -0.134 0.000 2.610 102 S HA 0.390 4.873 4.470 0.021 0.000 0.273 102 S C 0.242 174.772 174.600 -0.115 0.000 1.274 102 S CA -0.769 57.379 58.200 -0.088 0.000 1.023 102 S CB 1.572 64.743 63.200 -0.048 0.000 0.962 102 S HN 0.086 nan 8.310 nan 0.000 0.523 103 N N 1.202 119.857 118.700 -0.075 0.000 2.518 103 N HA 0.222 4.975 4.740 0.021 0.000 0.266 103 N C -0.778 174.703 175.510 -0.048 0.000 1.196 103 N CA -0.041 52.976 53.050 -0.056 0.000 0.947 103 N CB 0.218 38.687 38.487 -0.030 0.000 1.098 103 N HN 0.595 nan 8.380 nan 0.000 0.450 104 L N 1.961 123.164 121.223 -0.033 0.000 2.255 104 L HA 0.222 4.575 4.340 0.021 0.000 0.289 104 L C 1.143 178.007 176.870 -0.010 0.000 1.046 104 L CA -0.528 54.294 54.840 -0.029 0.000 0.816 104 L CB 0.882 42.935 42.059 -0.010 0.000 1.197 104 L HN 0.408 nan 8.230 nan 0.000 0.427 105 V N -0.949 118.954 119.914 -0.018 0.000 3.276 105 V HA 0.197 4.330 4.120 0.021 0.000 0.319 105 V C 1.100 177.195 176.094 0.003 0.000 1.427 105 V CA 0.067 62.364 62.300 -0.005 0.000 1.102 105 V CB 0.212 32.027 31.823 -0.013 0.000 1.020 105 V HN 0.757 nan 8.190 nan 0.000 0.456 106 N N 1.383 120.085 118.700 0.004 0.000 2.173 106 N HA 0.016 4.768 4.740 0.021 0.000 0.184 106 N C 0.753 176.291 175.510 0.047 0.000 1.025 106 N CA 1.077 54.135 53.050 0.012 0.000 0.852 106 N CB 0.256 38.741 38.487 -0.003 0.000 0.998 106 N HN 0.387 nan 8.380 nan 0.000 0.427 107 R N -0.030 120.518 120.500 0.081 0.000 2.604 107 R HA 0.339 4.692 4.340 0.021 0.000 0.281 107 R C -1.248 175.137 176.300 0.141 0.000 1.020 107 R CA -0.558 55.630 56.100 0.147 0.000 0.899 107 R CB 1.785 32.241 30.300 0.260 0.000 1.205 107 R HN 0.031 nan 8.270 nan 0.000 0.450 108 S N 0.689 116.439 115.700 0.084 0.000 2.610 108 S HA 0.323 4.806 4.470 0.021 0.000 0.273 108 S C 0.241 174.765 174.600 -0.126 0.000 1.274 108 S CA -0.680 57.524 58.200 0.007 0.000 1.023 108 S CB 1.588 64.776 63.200 -0.020 0.000 0.962 108 S HN 0.259 nan 8.310 nan 0.000 0.523 109 V N 4.581 124.372 119.914 -0.204 0.000 2.529 109 V HA 0.141 4.273 4.120 0.021 0.000 0.292 109 V C -2.032 173.798 176.094 -0.440 0.000 1.028 109 V CA -1.377 60.612 62.300 -0.519 0.000 1.074 109 V CB 0.068 31.756 31.823 -0.225 0.000 0.958 109 V HN 0.676 nan 8.190 nan 0.000 0.481 110 P HA 0.089 nan 4.420 nan 0.000 0.267 110 P C 0.644 177.907 177.300 -0.062 0.000 1.200 110 P CA -0.050 62.875 63.100 -0.292 0.000 0.772 110 P CB 0.425 31.941 31.700 -0.308 0.000 0.855 111 N N 1.727 120.401 118.700 -0.043 0.000 2.132 111 N HA -0.231 4.521 4.740 0.021 0.000 0.191 111 N C 1.477 176.972 175.510 -0.024 0.000 1.015 111 N CA 1.381 54.419 53.050 -0.021 0.000 0.864 111 N CB -0.507 37.966 38.487 -0.024 0.000 1.006 111 N HN 0.634 nan 8.380 nan 0.000 0.430 112 E N -0.786 119.376 120.200 -0.063 0.000 2.204 112 E HA -0.118 4.244 4.350 0.021 0.000 0.195 112 E C 0.523 176.910 176.600 -0.355 0.000 0.990 112 E CA 0.849 57.108 56.400 -0.235 0.000 0.821 112 E CB -0.035 29.444 29.700 -0.367 0.000 0.750 112 E HN 0.387 nan 8.360 nan 0.000 0.477 113 F N -0.489 119.438 119.950 -0.038 0.000 2.678 113 F HA 0.225 4.765 4.527 0.022 0.000 0.305 113 F C 0.440 176.314 175.800 0.124 0.000 1.090 113 F CA -0.706 57.316 58.000 0.037 0.000 1.272 113 F CB 0.432 39.443 39.000 0.018 0.000 1.060 113 F HN -0.065 nan 8.300 nan 0.000 0.576 114 C N 3.912 123.322 119.300 0.182 0.000 2.527 114 C HA 0.318 4.790 4.460 0.021 0.000 0.396 114 C C -1.603 173.477 174.990 0.149 0.000 1.289 114 C CA -1.290 57.810 59.018 0.136 0.000 2.047 114 C CB 0.191 27.961 27.740 0.050 0.000 2.568 114 C HN 0.107 nan 8.230 nan 0.000 0.573 115 P HA 0.216 nan 4.420 nan 0.000 0.281 115 P C 0.351 177.697 177.300 0.076 0.000 1.249 115 P CA -0.354 62.840 63.100 0.158 0.000 0.810 115 P CB 0.742 32.535 31.700 0.156 0.000 1.008 116 R N 1.729 122.271 120.500 0.068 0.000 2.081 116 R HA -0.038 4.315 4.340 0.021 0.000 0.235 116 R C 0.194 176.514 176.300 0.033 0.000 1.131 116 R CA 1.237 57.361 56.100 0.041 0.000 0.960 116 R CB 0.017 30.339 30.300 0.036 0.000 0.856 116 R HN 0.509 nan 8.270 nan 0.000 0.436 117 N N 0.861 119.585 118.700 0.040 0.000 2.342 117 N HA 0.078 4.831 4.740 0.021 0.000 0.293 117 N C -1.225 174.291 175.510 0.011 0.000 1.026 117 N CA -0.532 52.532 53.050 0.023 0.000 0.857 117 N CB 1.774 40.275 38.487 0.024 0.000 1.256 117 N HN 0.145 nan 8.380 nan 0.000 0.484 118 R N 1.350 121.847 120.500 -0.005 0.000 2.523 118 R HA 0.012 4.364 4.340 0.021 0.000 0.281 118 R C -0.819 175.453 176.300 -0.046 0.000 0.969 118 R CA 0.454 56.539 56.100 -0.025 0.000 1.093 118 R CB -0.026 30.269 30.300 -0.008 0.000 0.917 118 R HN 0.533 nan 8.270 nan 0.000 0.408 119 C N 2.521 121.758 119.300 -0.105 0.000 2.493 119 C HA 0.482 4.955 4.460 0.021 0.000 0.326 119 C C -0.341 174.582 174.990 -0.112 0.000 1.200 119 C CA -0.655 58.290 59.018 -0.122 0.000 1.739 119 C CB 1.907 29.525 27.740 -0.204 0.000 2.300 119 C HN 0.795 nan 8.230 nan 0.000 0.500 120 S N 2.055 117.702 115.700 -0.089 0.000 2.566 120 S HA 0.547 5.030 4.470 0.021 0.000 0.324 120 S C -0.678 173.876 174.600 -0.076 0.000 1.081 120 S CA -0.351 57.818 58.200 -0.052 0.000 1.105 120 S CB 0.293 63.354 63.200 -0.232 0.000 0.981 120 S HN 0.511 nan 8.310 nan 0.000 0.464 121 L N 3.675 124.862 121.223 -0.061 0.000 2.262 121 L HA 0.496 4.849 4.340 0.021 0.000 0.288 121 L C -0.370 176.491 176.870 -0.015 0.000 1.035 121 L CA -0.870 53.875 54.840 -0.157 0.000 0.820 121 L CB 0.921 42.660 42.059 -0.533 0.000 1.204 121 L HN 0.278 nan 8.230 nan 0.000 0.424 122 V N 2.705 122.618 119.914 -0.001 0.000 2.530 122 V HA 0.613 4.745 4.120 0.021 0.000 0.282 122 V C 0.803 176.779 176.094 -0.196 0.000 1.048 122 V CA -0.120 62.120 62.300 -0.099 0.000 0.997 122 V CB 1.245 33.027 31.823 -0.069 0.000 0.987 122 V HN 0.912 nan 8.190 nan 0.000 0.477 123 G N 2.543 110.918 108.800 -0.709 0.000 2.818 123 G HA2 0.602 4.574 3.960 0.021 0.000 0.286 123 G HA3 0.602 4.574 3.960 0.021 0.000 0.286 123 G C -1.511 172.975 174.900 -0.690 0.000 1.364 123 G CA -0.452 44.150 45.100 -0.831 0.000 0.938 123 G HN 0.748 nan 8.290 nan 0.000 0.490 124 H N 0.204 119.159 119.070 -0.192 0.000 2.851 124 H HA 0.465 5.033 4.556 0.020 0.000 0.372 124 H C -0.949 174.577 175.328 0.329 0.000 1.158 124 H CA -0.875 55.223 56.048 0.083 0.000 1.159 124 H CB 2.111 31.913 29.762 0.067 0.000 1.757 124 H HN 0.230 nan 8.280 nan 0.000 0.546 125 M N 4.243 123.589 119.600 -0.422 0.000 2.144 125 M HA 0.139 4.632 4.480 0.021 0.000 0.356 125 M C 0.097 176.120 176.300 -0.463 0.000 1.217 125 M CA -0.849 54.311 55.300 -0.232 0.000 1.087 125 M CB 1.197 33.773 32.600 -0.039 0.000 1.609 125 M HN 0.237 nan 8.290 nan 0.000 0.467 126 V N 3.254 123.089 119.914 -0.133 0.000 2.694 126 V HA 0.255 4.388 4.120 0.021 0.000 0.306 126 V C 1.382 177.449 176.094 -0.045 0.000 1.054 126 V CA 1.687 63.970 62.300 -0.029 0.000 1.161 126 V CB 0.285 32.120 31.823 0.019 0.000 0.916 126 V HN 1.168 nan 8.190 nan 0.000 0.490 127 G N 3.006 111.806 108.800 0.001 0.000 2.176 127 G HA2 -0.043 3.929 3.960 0.021 0.000 0.232 127 G HA3 -0.043 3.929 3.960 0.021 0.000 0.232 127 G C 0.371 175.208 174.900 -0.105 0.000 0.986 127 G CA -0.004 45.068 45.100 -0.047 0.000 0.643 127 G HN 1.514 nan 8.290 nan 0.000 0.522 128 G N -2.045 106.701 108.800 -0.090 0.000 2.911 128 G HA2 0.498 4.471 3.960 0.021 0.000 0.299 128 G HA3 0.498 4.471 3.960 0.021 0.000 0.299 128 G C -0.255 174.661 174.900 0.027 0.000 1.283 128 G CA -0.158 44.854 45.100 -0.147 0.000 0.805 128 G HN 0.319 nan 8.290 nan 0.000 0.548 129 W N 0.641 122.053 121.300 0.187 0.000 3.239 129 W HA 0.325 4.991 4.660 0.011 0.000 0.368 129 W C 0.254 176.906 176.519 0.222 0.000 1.154 129 W CA -0.631 56.843 57.345 0.215 0.000 1.860 129 W CB 0.575 30.103 29.460 0.114 0.000 1.094 129 W HN 0.100 nan 8.180 nan 0.000 0.643 130 N N 1.556 120.465 118.700 0.347 0.000 2.488 130 N HA 0.432 5.185 4.740 0.021 0.000 0.274 130 N C -0.204 175.465 175.510 0.264 0.000 1.111 130 N CA 0.139 53.338 53.050 0.249 0.000 0.974 130 N CB 1.419 40.007 38.487 0.168 0.000 1.089 130 N HN -0.077 nan 8.380 nan 0.000 0.465 131 A N 1.528 124.489 122.820 0.235 0.000 2.354 131 A HA 0.859 5.192 4.320 0.021 0.000 0.321 131 A C -0.833 176.829 177.584 0.130 0.000 1.125 131 A CA -0.622 51.502 52.037 0.144 0.000 0.799 131 A CB 0.738 19.788 19.000 0.083 0.000 1.293 131 A HN 0.608 nan 8.150 nan 0.000 0.452 132 F N -0.780 119.182 119.950 0.020 0.000 2.726 132 F HA 0.845 5.383 4.527 0.019 0.000 0.324 132 F C -0.420 175.350 175.800 -0.051 0.000 1.140 132 F CA -0.830 57.064 58.000 -0.177 0.000 0.964 132 F CB 1.311 40.026 39.000 -0.476 0.000 1.399 132 F HN 0.848 nan 8.300 nan 0.000 0.491 133 H N -0.238 118.802 119.070 -0.050 0.000 2.928 133 H HA 0.702 5.270 4.556 0.020 0.000 0.371 133 H C -2.002 173.433 175.328 0.179 0.000 1.186 133 H CA -1.187 54.870 56.048 0.015 0.000 1.134 133 H CB 2.181 31.913 29.762 -0.050 0.000 1.824 133 H HN 0.797 nan 8.280 nan 0.000 0.554 134 I N 2.157 122.897 120.570 0.282 0.000 2.406 134 I HA 0.135 4.318 4.170 0.021 0.000 0.290 134 I C -0.700 175.550 176.117 0.221 0.000 0.999 134 I CA -0.672 60.759 61.300 0.218 0.000 1.124 134 I CB 1.763 39.914 38.000 0.252 0.000 1.289 134 I HN 0.461 nan 8.210 nan 0.000 0.441 135 D N 6.559 127.121 120.400 0.269 0.000 2.210 135 D HA 0.483 5.136 4.640 0.021 0.000 0.249 135 D C -0.285 176.047 176.300 0.054 0.000 1.062 135 D CA 0.041 54.162 54.000 0.201 0.000 0.891 135 D CB 1.831 42.837 40.800 0.343 0.000 1.186 135 D HN 0.258 nan 8.370 nan 0.000 0.432 136 I N 3.898 124.427 120.570 -0.068 0.000 2.359 136 I HA 0.247 4.430 4.170 0.021 0.000 0.284 136 I C -2.209 173.862 176.117 -0.077 0.000 1.018 136 I CA -1.948 59.287 61.300 -0.110 0.000 1.173 136 I CB 1.454 39.293 38.000 -0.269 0.000 1.326 136 I HN 0.032 nan 8.210 nan 0.000 0.462 137 P HA 0.241 nan 4.420 nan 0.000 0.277 137 P C 0.569 177.865 177.300 -0.008 0.000 1.271 137 P CA -0.446 62.654 63.100 -0.000 0.000 0.795 137 P CB 0.764 32.480 31.700 0.026 0.000 1.101 138 S N -0.217 115.485 115.700 0.004 0.000 2.419 138 S HA -0.149 4.334 4.470 0.021 0.000 0.235 138 S C 1.825 176.428 174.600 0.006 0.000 1.019 138 S CA 1.847 60.053 58.200 0.010 0.000 0.982 138 S CB -1.042 62.166 63.200 0.012 0.000 0.789 138 S HN 0.710 nan 8.310 nan 0.000 0.490 139 S N 0.609 116.312 115.700 0.004 0.000 2.453 139 S HA 0.179 4.662 4.470 0.021 0.000 0.231 139 S C 1.726 176.320 174.600 -0.009 0.000 1.005 139 S CA 1.008 59.208 58.200 -0.000 0.000 0.949 139 S CB -0.533 62.670 63.200 0.004 0.000 0.774 139 S HN 0.812 nan 8.310 nan 0.000 0.510 140 G N 0.149 108.941 108.800 -0.013 0.000 2.179 140 G HA2 -0.244 3.729 3.960 0.021 0.000 0.260 140 G HA3 -0.244 3.729 3.960 0.021 0.000 0.260 140 G C 0.072 174.960 174.900 -0.020 0.000 0.977 140 G CA 0.100 45.182 45.100 -0.029 0.000 0.641 140 G HN 0.841 nan 8.290 nan 0.000 0.533 141 V N 2.104 122.015 119.914 -0.005 0.000 2.338 141 V HA 0.301 4.434 4.120 0.021 0.000 0.255 141 V C 1.393 177.492 176.094 0.009 0.000 1.082 141 V CA -0.569 61.733 62.300 0.004 0.000 0.951 141 V CB 0.039 31.864 31.823 0.005 0.000 1.102 141 V HN 0.463 nan 8.190 nan 0.000 0.489 142 C N 4.733 124.042 119.300 0.015 0.000 2.700 142 C HA 0.353 4.826 4.460 0.021 0.000 0.397 142 C C 0.571 175.560 174.990 -0.001 0.000 1.301 142 C CA -0.513 58.518 59.018 0.022 0.000 2.219 142 C CB -0.110 27.656 27.740 0.044 0.000 2.699 142 C HN 0.791 nan 8.230 nan 0.000 0.669 143 Q N 0.758 120.546 119.800 -0.021 0.000 2.347 143 Q HA 0.283 4.635 4.340 0.021 0.000 0.271 143 Q C -0.992 174.834 176.000 -0.291 0.000 1.064 143 Q CA -0.300 55.383 55.803 -0.199 0.000 0.800 143 Q CB 2.097 30.649 28.738 -0.309 0.000 1.304 143 Q HN 0.863 nan 8.270 nan 0.000 0.438 144 W N 4.479 125.458 121.300 -0.534 0.000 2.331 144 W HA 0.277 4.948 4.660 0.018 0.000 0.306 144 W C -1.510 174.593 176.519 -0.693 0.000 1.162 144 W CA -0.375 56.707 57.345 -0.438 0.000 1.232 144 W CB 0.459 29.746 29.460 -0.289 0.000 1.235 144 W HN 0.749 nan 8.180 nan 0.000 0.479 145 F N 4.177 123.643 119.950 -0.807 0.000 2.698 145 F HA 0.273 4.812 4.527 0.019 0.000 0.304 145 F C 1.347 176.627 175.800 -0.866 0.000 1.108 145 F CA -0.307 57.218 58.000 -0.792 0.000 1.263 145 F CB -0.098 38.325 39.000 -0.961 0.000 1.013 145 F HN 0.312 nan 8.300 nan 0.000 0.532 146 G N 1.180 109.142 108.800 -1.396 0.000 2.588 146 G HA2 0.362 4.334 3.960 0.021 0.000 0.278 146 G HA3 0.362 4.334 3.960 0.021 0.000 0.278 146 G C -2.345 172.467 174.900 -0.146 0.000 1.307 146 G CA -0.969 43.689 45.100 -0.738 0.000 1.016 146 G HN -0.092 nan 8.290 nan 0.000 0.503 147 P HA 0.195 nan 4.420 nan 0.000 0.277 147 P C 0.014 177.520 177.300 0.344 0.000 1.271 147 P CA -0.291 62.924 63.100 0.192 0.000 0.795 147 P CB 0.289 32.078 31.700 0.149 0.000 1.101 148 T N 0.323 115.001 114.554 0.206 0.000 2.908 148 T HA 0.386 4.748 4.350 0.021 0.000 0.301 148 T C 0.227 174.988 174.700 0.102 0.000 1.019 148 T CA 0.775 62.959 62.100 0.140 0.000 1.152 148 T CB -0.490 68.417 68.868 0.065 0.000 0.966 148 T HN 0.604 nan 8.240 nan 0.000 0.540 149 A N 2.238 125.062 122.820 0.007 0.000 2.572 149 A HA 0.708 5.041 4.320 0.021 0.000 0.295 149 A C 0.436 177.924 177.584 -0.160 0.000 1.072 149 A CA -0.512 51.496 52.037 -0.048 0.000 0.691 149 A CB 1.446 20.446 19.000 0.001 0.000 1.291 149 A HN 0.830 nan 8.150 nan 0.000 0.404 150 S N -0.838 114.787 115.700 -0.124 0.000 2.893 150 S HA 0.499 4.982 4.470 0.021 0.000 0.258 150 S C 0.120 174.646 174.600 -0.124 0.000 1.034 150 S CA 0.642 58.759 58.200 -0.137 0.000 1.167 150 S CB -0.667 62.477 63.200 -0.094 0.000 1.137 150 S HN 2.209 nan 8.310 nan 0.000 0.650 151 S N -0.467 115.163 115.700 -0.116 0.000 2.588 151 S HA 0.884 5.366 4.470 0.021 0.000 0.269 151 S C -0.103 174.444 174.600 -0.088 0.000 1.157 151 S CA -0.283 57.862 58.200 -0.093 0.000 0.824 151 S CB 1.086 64.251 63.200 -0.059 0.000 1.126 151 S HN 1.894 nan 8.310 nan 0.000 0.464 152 G N 0.142 108.898 108.800 -0.073 0.000 2.515 152 G HA2 0.267 4.239 3.960 0.021 0.000 0.686 152 G HA3 0.267 4.239 3.960 0.021 0.000 0.686 152 G C -0.819 174.045 174.900 -0.060 0.000 1.274 152 G CA -0.426 44.642 45.100 -0.054 0.000 0.874 152 G HN 1.240 nan 8.290 nan 0.000 0.631 153 T N 3.836 118.373 114.554 -0.028 0.000 2.874 153 T HA 0.648 5.011 4.350 0.021 0.000 0.321 153 T C -2.405 172.324 174.700 0.048 0.000 1.075 153 T CA -0.779 61.318 62.100 -0.006 0.000 0.966 153 T CB 2.021 70.891 68.868 0.003 0.000 1.001 153 T HN 0.565 nan 8.240 nan 0.000 0.476 154 P HA 0.525 nan 4.420 nan 0.000 0.290 154 P C -0.646 176.834 177.300 0.300 0.000 1.276 154 P CA -0.829 62.409 63.100 0.231 0.000 0.808 154 P CB 1.228 32.920 31.700 -0.013 0.000 0.966 155 R N 1.097 121.837 120.500 0.401 0.000 2.774 155 R HA 0.845 5.198 4.340 0.021 0.000 0.272 155 R C -0.396 176.079 176.300 0.291 0.000 1.000 155 R CA -0.723 55.552 56.100 0.291 0.000 0.906 155 R CB 2.336 32.761 30.300 0.208 0.000 1.227 155 R HN 0.826 nan 8.270 nan 0.000 0.468 156 G N 0.507 109.451 108.800 0.241 0.000 2.238 156 G HA2 0.217 4.190 3.960 0.021 0.000 0.276 156 G HA3 0.217 4.190 3.960 0.021 0.000 0.276 156 G C -1.422 173.595 174.900 0.195 0.000 1.744 156 G CA -0.606 44.621 45.100 0.211 0.000 0.912 156 G HN 0.347 nan 8.290 nan 0.000 0.744 157 T N 0.648 115.203 114.554 0.002 0.000 2.841 157 T HA 0.919 5.282 4.350 0.021 0.000 0.283 157 T C 0.603 174.999 174.700 -0.506 0.000 1.000 157 T CA 0.335 62.277 62.100 -0.265 0.000 0.977 157 T CB 1.776 70.565 68.868 -0.132 0.000 0.979 157 T HN 1.716 nan 8.240 nan 0.000 0.446 158 G N 1.343 109.443 108.800 -1.167 0.000 2.510 158 G HA2 0.700 4.673 3.960 0.021 0.000 0.277 158 G HA3 0.700 4.673 3.960 0.021 0.000 0.277 158 G C -0.975 173.582 174.900 -0.572 0.000 1.223 158 G CA -0.172 44.497 45.100 -0.718 0.000 0.887 158 G HN 0.934 nan 8.290 nan 0.000 0.485 159 T N -2.322 112.252 114.554 0.033 0.000 2.883 159 T HA 0.780 5.143 4.350 0.021 0.000 0.301 159 T C -1.140 173.821 174.700 0.436 0.000 1.158 159 T CA -0.561 61.660 62.100 0.203 0.000 1.007 159 T CB 1.976 70.873 68.868 0.048 0.000 1.186 159 T HN 1.846 nan 8.240 nan 0.000 0.499 160 Y N -1.349 119.105 120.300 0.257 0.000 2.571 160 Y HA 0.843 5.406 4.550 0.021 0.000 0.341 160 Y C -3.307 172.664 175.900 0.119 0.000 1.076 160 Y CA -2.908 55.290 58.100 0.163 0.000 1.029 160 Y CB 1.023 39.563 38.460 0.134 0.000 1.308 160 Y HN 0.567 nan 8.280 nan 0.000 0.461 161 P HA 0.262 nan 4.420 nan 0.000 0.286 161 P C 0.185 177.595 177.300 0.183 0.000 1.261 161 P CA -0.424 62.742 63.100 0.109 0.000 0.821 161 P CB 1.996 33.755 31.700 0.098 0.000 1.013 162 I N 0.451 121.071 120.570 0.082 0.000 2.852 162 I HA 0.002 4.185 4.170 0.021 0.000 0.264 162 I C 1.100 177.260 176.117 0.072 0.000 1.179 162 I CA 1.154 62.514 61.300 0.101 0.000 1.480 162 I CB -0.997 37.017 38.000 0.025 0.000 1.111 162 I HN 0.439 nan 8.210 nan 0.000 0.441 163 D N 0.000 120.430 120.400 0.050 0.000 6.856 163 D HA 0.000 4.653 4.640 0.021 0.000 0.175 163 D CA 0.000 54.020 54.000 0.034 0.000 0.868 163 D CB 0.000 40.810 40.800 0.017 0.000 0.688 163 D HN 0.000 nan 8.370 nan 0.000 0.683