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 2ivb_1_G DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI IAAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 4.602 125.176 120.570 0.007 0.000 2.815 2 I HA 0.138 4.310 4.170 0.004 0.000 0.291 2 I C -0.630 175.491 176.117 0.007 0.000 1.209 2 I CA 0.602 61.907 61.300 0.009 0.000 1.431 2 I CB 0.320 38.325 38.000 0.009 0.000 1.351 2 I HN 0.612 nan 8.210 nan 0.000 0.585 3 Q N 6.140 125.945 119.800 0.008 0.000 2.356 3 Q HA 0.461 4.803 4.340 0.004 0.000 0.270 3 Q C -1.033 174.971 176.000 0.006 0.000 1.058 3 Q CA -0.697 55.109 55.803 0.006 0.000 0.802 3 Q CB 2.159 30.901 28.738 0.006 0.000 1.303 3 Q HN 0.743 nan 8.270 nan 0.000 0.444 4 S N 1.123 116.825 115.700 0.003 0.000 2.570 4 S HA 0.643 5.115 4.470 0.004 0.000 0.286 4 S C -0.430 174.169 174.600 -0.001 0.000 1.099 4 S CA -0.881 57.319 58.200 0.001 0.000 0.913 4 S CB 2.379 65.580 63.200 0.001 0.000 1.085 4 S HN 0.355 nan 8.310 nan 0.000 0.480 5 Q N 0.730 120.527 119.800 -0.004 0.000 2.205 5 Q HA 0.522 4.865 4.340 0.004 0.000 0.249 5 Q C 0.613 176.609 176.000 -0.006 0.000 0.948 5 Q CA -0.513 55.287 55.803 -0.005 0.000 0.895 5 Q CB 1.702 30.435 28.738 -0.008 0.000 1.249 5 Q HN 0.937 nan 8.270 nan 0.000 0.458 6 I N -2.611 117.956 120.570 -0.006 0.000 4.526 6 I HA 0.354 4.527 4.170 0.004 0.000 0.330 6 I C 0.028 176.140 176.117 -0.007 0.000 1.323 6 I CA -0.243 61.053 61.300 -0.007 0.000 1.218 6 I CB 0.749 38.746 38.000 -0.005 0.000 1.233 6 I HN 0.254 nan 8.210 nan 0.000 0.430 7 N N 2.144 120.839 118.700 -0.007 0.000 2.448 7 N HA 0.294 5.036 4.740 0.004 0.000 0.279 7 N C 0.884 176.388 175.510 -0.009 0.000 1.025 7 N CA -0.816 52.229 53.050 -0.008 0.000 0.898 7 N CB 1.586 40.069 38.487 -0.006 0.000 1.303 7 N HN 0.280 nan 8.380 nan 0.000 0.495 8 R N 2.813 123.306 120.500 -0.011 0.000 2.193 8 R HA -0.034 4.309 4.340 0.004 0.000 0.229 8 R C 0.277 176.570 176.300 -0.012 0.000 1.110 8 R CA 0.925 57.017 56.100 -0.014 0.000 0.988 8 R CB -0.304 29.986 30.300 -0.016 0.000 0.871 8 R HN 0.387 nan 8.270 nan 0.000 0.458 9 N N 1.238 119.933 118.700 -0.009 0.000 2.289 9 N HA -0.095 4.648 4.740 0.004 0.000 0.184 9 N C 1.674 177.181 175.510 -0.006 0.000 1.016 9 N CA 1.026 54.072 53.050 -0.007 0.000 0.872 9 N CB -0.094 38.389 38.487 -0.006 0.000 0.973 9 N HN 0.229 nan 8.380 nan 0.000 0.433 10 I N 1.384 121.951 120.570 -0.006 0.000 2.099 10 I HA -0.216 3.956 4.170 0.004 0.000 0.239 10 I C 2.192 178.306 176.117 -0.006 0.000 1.066 10 I CA 1.234 62.531 61.300 -0.005 0.000 1.324 10 I CB -0.863 37.134 38.000 -0.005 0.000 1.037 10 I HN 0.111 nan 8.210 nan 0.000 0.401 11 R N 0.544 121.039 120.500 -0.009 0.000 2.115 11 R HA -0.044 4.298 4.340 0.004 0.000 0.230 11 R C 2.297 178.591 176.300 -0.011 0.000 1.111 11 R CA 0.850 56.943 56.100 -0.011 0.000 0.976 11 R CB -0.674 29.614 30.300 -0.018 0.000 0.870 11 R HN 0.423 nan 8.270 nan 0.000 0.445 12 L N 0.514 121.730 121.223 -0.010 0.000 2.093 12 L HA -0.157 4.185 4.340 0.004 0.000 0.208 12 L C 1.807 178.676 176.870 -0.001 0.000 1.085 12 L CA 1.107 55.943 54.840 -0.008 0.000 0.755 12 L CB -0.463 41.591 42.059 -0.009 0.000 0.904 12 L HN 0.028 nan 8.230 nan 0.000 0.435 13 D N 0.242 120.641 120.400 -0.001 0.000 2.123 13 D HA -0.193 4.450 4.640 0.004 0.000 0.196 13 D C 2.062 178.364 176.300 0.004 0.000 0.992 13 D CA 1.101 55.102 54.000 0.002 0.000 0.833 13 D CB -0.160 40.640 40.800 0.000 0.000 0.954 13 D HN 0.131 nan 8.370 nan 0.000 0.455 14 L N 0.932 122.157 121.223 0.003 0.000 2.046 14 L HA -0.091 4.252 4.340 0.004 0.000 0.208 14 L C 2.098 178.975 176.870 0.010 0.000 1.077 14 L CA 1.862 56.705 54.840 0.005 0.000 0.747 14 L CB -0.872 41.189 42.059 0.002 0.000 0.896 14 L HN -0.020 nan 8.230 nan 0.000 0.432 15 A N -0.530 122.296 122.820 0.010 0.000 1.892 15 A HA -0.262 4.060 4.320 0.004 0.000 0.218 15 A C 2.018 179.620 177.584 0.030 0.000 1.188 15 A CA 2.060 54.109 52.037 0.021 0.000 0.631 15 A CB -1.000 18.008 19.000 0.013 0.000 0.822 15 A HN 0.567 nan 8.150 nan 0.000 0.447 16 D N 0.036 120.448 120.400 0.021 0.000 2.104 16 D HA -0.105 4.537 4.640 0.004 0.000 0.194 16 D C 2.250 178.561 176.300 0.018 0.000 0.994 16 D CA 1.657 55.669 54.000 0.021 0.000 0.830 16 D CB -0.547 40.261 40.800 0.014 0.000 0.959 16 D HN 0.447 nan 8.370 nan 0.000 0.452 17 A N 0.838 123.666 122.820 0.013 0.000 1.902 17 A HA -0.152 4.170 4.320 0.004 0.000 0.217 17 A C 2.425 180.016 177.584 0.011 0.000 1.181 17 A CA 0.955 52.998 52.037 0.010 0.000 0.623 17 A CB -0.758 18.246 19.000 0.007 0.000 0.818 17 A HN 0.198 nan 8.150 nan 0.000 0.443 18 I N -0.306 120.275 120.570 0.019 0.000 2.163 18 I HA -0.287 3.886 4.170 0.004 0.000 0.243 18 I C 2.355 178.484 176.117 0.019 0.000 1.085 18 I CA 1.311 62.626 61.300 0.024 0.000 1.347 18 I CB -0.347 37.679 38.000 0.043 0.000 1.044 18 I HN 0.306 nan 8.210 nan 0.000 0.408 19 L N -0.281 120.962 121.223 0.034 0.000 2.141 19 L HA -0.208 4.135 4.340 0.004 0.000 0.209 19 L C 2.520 179.388 176.870 -0.003 0.000 1.094 19 L CA 0.739 55.595 54.840 0.026 0.000 0.763 19 L CB -0.458 41.636 42.059 0.059 0.000 0.908 19 L HN 0.295 nan 8.230 nan 0.000 0.437 20 L N -0.768 120.456 121.223 0.001 0.000 2.056 20 L HA -0.162 4.180 4.340 0.004 0.000 0.207 20 L C 2.732 179.593 176.870 -0.016 0.000 1.078 20 L CA 1.869 56.706 54.840 -0.006 0.000 0.749 20 L CB -0.571 41.487 42.059 -0.001 0.000 0.901 20 L HN 0.152 nan 8.230 nan 0.000 0.433 21 S N -0.519 115.173 115.700 -0.015 0.000 2.359 21 S HA -0.305 4.167 4.470 0.004 0.000 0.224 21 S C 2.233 176.810 174.600 -0.038 0.000 1.035 21 S CA 1.875 60.063 58.200 -0.020 0.000 1.018 21 S CB -0.419 62.773 63.200 -0.013 0.000 0.876 21 S HN 0.550 nan 8.310 nan 0.000 0.448 22 K N 0.592 120.960 120.400 -0.054 0.000 2.074 22 K HA -0.114 4.208 4.320 0.004 0.000 0.209 22 K C 2.143 178.682 176.600 -0.102 0.000 1.048 22 K CA 1.460 57.686 56.287 -0.101 0.000 0.926 22 K CB -0.617 31.781 32.500 -0.170 0.000 0.713 22 K HN 0.411 nan 8.250 nan 0.000 0.444 23 A N 1.359 124.133 122.820 -0.077 0.000 1.873 23 A HA -0.160 4.162 4.320 0.004 0.000 0.215 23 A C 1.946 179.503 177.584 -0.044 0.000 1.186 23 A CA 1.738 53.739 52.037 -0.060 0.000 0.616 23 A CB -0.444 18.533 19.000 -0.038 0.000 0.823 23 A HN 0.349 nan 8.150 nan 0.000 0.442 24 K N -0.228 120.152 120.400 -0.034 0.000 2.113 24 K HA -0.173 4.149 4.320 0.004 0.000 0.208 24 K C 1.598 178.181 176.600 -0.029 0.000 1.047 24 K CA 1.864 58.135 56.287 -0.026 0.000 0.928 24 K CB -0.160 32.328 32.500 -0.020 0.000 0.716 24 K HN 0.422 nan 8.250 nan 0.000 0.446 25 K N 0.340 120.717 120.400 -0.038 0.000 2.404 25 K HA -0.032 4.290 4.320 0.004 0.000 0.194 25 K C -0.226 176.346 176.600 -0.045 0.000 1.023 25 K CA 0.182 56.447 56.287 -0.037 0.000 1.094 25 K CB 0.343 32.820 32.500 -0.038 0.000 0.841 25 K HN 0.040 nan 8.250 nan 0.000 0.523 26 D N 1.077 121.444 120.400 -0.054 0.000 2.708 26 D HA -0.162 4.480 4.640 0.004 0.000 0.236 26 D C -1.150 175.105 176.300 -0.074 0.000 1.146 26 D CA 0.407 54.372 54.000 -0.059 0.000 0.662 26 D CB -0.643 40.134 40.800 -0.039 0.000 1.059 26 D HN -0.061 nan 8.370 nan 0.000 0.428 27 L N 0.378 121.539 121.223 -0.105 0.000 2.379 27 L HA 0.510 4.852 4.340 0.004 0.000 0.269 27 L C 1.134 177.887 176.870 -0.195 0.000 1.084 27 L CA -0.570 54.196 54.840 -0.124 0.000 0.802 27 L CB 1.307 43.294 42.059 -0.120 0.000 1.175 27 L HN 0.264 nan 8.230 nan 0.000 0.448 28 S N 0.329 115.934 115.700 -0.157 0.000 2.654 28 S HA 0.423 4.895 4.470 0.004 0.000 0.283 28 S C 1.039 175.530 174.600 -0.183 0.000 1.180 28 S CA -0.469 57.628 58.200 -0.172 0.000 1.021 28 S CB 0.434 63.609 63.200 -0.041 0.000 1.018 28 S HN 0.381 nan 8.310 nan 0.000 0.532 29 F N 0.869 120.823 119.950 0.007 0.000 2.216 29 F HA 0.004 4.534 4.527 0.004 0.000 0.300 29 F C 2.754 178.561 175.800 0.011 0.000 1.085 29 F CA 1.114 59.118 58.000 0.007 0.000 1.326 29 F CB -0.558 38.445 39.000 0.004 0.000 1.027 29 F HN 0.781 nan 8.300 nan 0.000 0.497 30 A N 0.695 123.616 122.820 0.169 0.000 1.902 30 A HA -0.220 4.103 4.320 0.004 0.000 0.217 30 A C 2.179 179.805 177.584 0.069 0.000 1.181 30 A CA 1.833 53.932 52.037 0.104 0.000 0.623 30 A CB -0.783 18.263 19.000 0.076 0.000 0.818 30 A HN 0.552 nan 8.150 nan 0.000 0.443 31 E N -0.196 120.030 120.200 0.043 0.000 2.112 31 E HA -0.100 4.252 4.350 0.004 0.000 0.190 31 E C 1.887 178.505 176.600 0.030 0.000 0.979 31 E CA 1.051 57.466 56.400 0.025 0.000 0.814 31 E CB -0.484 29.218 29.700 0.002 0.000 0.762 31 E HN 0.592 nan 8.360 nan 0.000 0.460 32 I N 2.015 122.607 120.570 0.036 0.000 2.208 32 I HA -0.259 3.913 4.170 0.004 0.000 0.245 32 I C 2.631 178.792 176.117 0.072 0.000 1.097 32 I CA 1.374 62.704 61.300 0.050 0.000 1.363 32 I CB -0.274 37.766 38.000 0.067 0.000 1.051 32 I HN 0.216 nan 8.210 nan 0.000 0.413 33 A N -0.517 122.359 122.820 0.092 0.000 2.119 33 A HA -0.149 4.173 4.320 0.004 0.000 0.217 33 A C 0.910 178.532 177.584 0.063 0.000 1.153 33 A CA 0.470 52.560 52.037 0.089 0.000 0.692 33 A CB -0.599 18.461 19.000 0.100 0.000 0.799 33 A HN 0.402 nan 8.150 nan 0.000 0.458 34 D N -1.152 119.278 120.400 0.050 0.000 2.383 34 D HA 0.408 5.050 4.640 0.004 0.000 0.252 34 D C 1.032 177.350 176.300 0.030 0.000 1.166 34 D CA 1.364 55.385 54.000 0.036 0.000 0.879 34 D CB 0.236 41.053 40.800 0.028 0.000 1.164 34 D HN 0.451 nan 8.370 nan 0.000 0.462 35 G N 2.483 111.299 108.800 0.026 0.000 2.148 35 G HA2 -0.234 3.729 3.960 0.004 0.000 0.203 35 G HA3 -0.234 3.729 3.960 0.004 0.000 0.203 35 G C 0.987 175.901 174.900 0.023 0.000 0.993 35 G CA 0.296 45.409 45.100 0.021 0.000 0.661 35 G HN 0.573 nan 8.290 nan 0.000 0.518 36 T N -0.699 113.873 114.554 0.030 0.000 2.955 36 T HA 0.439 4.791 4.350 0.004 0.000 0.251 36 T C 2.016 176.731 174.700 0.025 0.000 1.002 36 T CA 1.921 64.043 62.100 0.037 0.000 0.970 36 T CB -0.181 68.723 68.868 0.060 0.000 1.091 36 T HN 1.973 nan 8.240 nan 0.000 0.495 37 G N 1.688 110.497 108.800 0.015 0.000 2.155 37 G HA2 -0.213 3.749 3.960 0.004 0.000 0.257 37 G HA3 -0.213 3.749 3.960 0.004 0.000 0.257 37 G C -0.054 174.837 174.900 -0.016 0.000 0.983 37 G CA 0.496 45.595 45.100 -0.003 0.000 0.676 37 G HN 0.531 nan 8.290 nan 0.000 0.528 38 L N -0.438 120.791 121.223 0.011 0.000 2.370 38 L HA 0.805 5.147 4.340 0.004 0.000 0.266 38 L C 0.840 177.744 176.870 0.057 0.000 1.002 38 L CA -0.901 53.941 54.840 0.003 0.000 0.818 38 L CB 1.971 44.062 42.059 0.054 0.000 1.325 38 L HN 0.245 nan 8.230 nan 0.000 0.418 39 A N 0.884 123.735 122.820 0.052 0.000 2.483 39 A HA 0.046 4.369 4.320 0.004 0.000 0.238 39 A C 1.127 178.781 177.584 0.116 0.000 1.070 39 A CA 0.066 52.146 52.037 0.071 0.000 0.770 39 A CB 0.285 19.317 19.000 0.053 0.000 1.008 39 A HN 0.965 nan 8.150 nan 0.000 0.497 40 E N 1.479 121.724 120.200 0.075 0.000 2.118 40 E HA -0.207 4.145 4.350 0.004 0.000 0.195 40 E C 1.994 178.617 176.600 0.038 0.000 0.992 40 E CA 1.400 57.842 56.400 0.070 0.000 0.804 40 E CB -0.116 29.619 29.700 0.058 0.000 0.741 40 E HN 0.807 nan 8.360 nan 0.000 0.458 41 A N 0.329 123.167 122.820 0.031 0.000 1.969 41 A HA -0.142 4.180 4.320 0.004 0.000 0.218 41 A C 1.899 179.489 177.584 0.010 0.000 1.169 41 A CA 0.915 52.945 52.037 -0.011 0.000 0.635 41 A CB -0.681 18.316 19.000 -0.005 0.000 0.810 41 A HN 0.463 nan 8.150 nan 0.000 0.445 42 F N 0.541 120.472 119.950 -0.032 0.000 2.084 42 F HA -0.126 4.404 4.527 0.005 0.000 0.296 42 F C 2.224 178.012 175.800 -0.019 0.000 1.111 42 F CA 2.003 59.991 58.000 -0.020 0.000 1.224 42 F CB -0.191 38.803 39.000 -0.009 0.000 0.991 42 F HN 0.024 nan 8.300 nan 0.000 0.471 43 V N -0.176 119.801 119.914 0.104 0.000 2.343 43 V HA -0.298 3.824 4.120 0.004 0.000 0.247 43 V C 2.301 178.349 176.094 -0.076 0.000 1.051 43 V CA 2.353 64.673 62.300 0.033 0.000 1.036 43 V CB -1.179 30.718 31.823 0.123 0.000 0.654 43 V HN 0.426 nan 8.190 nan 0.000 0.451 44 T N 0.590 115.087 114.554 -0.095 0.000 2.708 44 T HA -0.186 4.166 4.350 0.004 0.000 0.266 44 T C 2.101 176.655 174.700 -0.243 0.000 1.037 44 T CA 1.715 63.684 62.100 -0.219 0.000 1.146 44 T CB -0.499 68.116 68.868 -0.422 0.000 0.865 44 T HN 0.572 nan 8.240 nan 0.000 0.435 45 A N 1.482 124.150 122.820 -0.254 0.000 1.940 45 A HA 0.056 4.378 4.320 0.004 0.000 0.219 45 A C 2.637 180.066 177.584 -0.258 0.000 1.176 45 A CA 2.003 53.888 52.037 -0.255 0.000 0.631 45 A CB -1.127 17.715 19.000 -0.263 0.000 0.814 45 A HN 0.526 nan 8.150 nan 0.000 0.446 46 A N -0.169 122.456 122.820 -0.325 0.000 1.877 46 A HA -0.064 4.258 4.320 0.004 0.000 0.216 46 A C 2.157 179.670 177.584 -0.118 0.000 1.186 46 A CA 1.502 53.393 52.037 -0.243 0.000 0.620 46 A CB -0.657 18.189 19.000 -0.257 0.000 0.822 46 A HN 0.483 nan 8.150 nan 0.000 0.443 47 L N -0.750 120.429 121.223 -0.073 0.000 2.079 47 L HA -0.156 4.186 4.340 0.004 0.000 0.210 47 L C 1.893 178.753 176.870 -0.016 0.000 1.081 47 L CA 1.007 55.844 54.840 -0.005 0.000 0.752 47 L CB -0.478 41.627 42.059 0.077 0.000 0.896 47 L HN 0.362 nan 8.230 nan 0.000 0.433 48 L N -0.473 120.714 121.223 -0.060 0.000 2.627 48 L HA 0.170 4.512 4.340 0.004 0.000 0.232 48 L C 1.307 178.139 176.870 -0.063 0.000 1.150 48 L CA 0.451 55.257 54.840 -0.057 0.000 0.917 48 L CB -0.292 41.709 42.059 -0.096 0.000 1.104 48 L HN 0.479 nan 8.230 nan 0.000 0.445 49 G N -0.308 108.450 108.800 -0.070 0.000 2.141 49 G HA2 -0.232 3.730 3.960 0.004 0.000 0.231 49 G HA3 -0.232 3.730 3.960 0.004 0.000 0.231 49 G C 0.739 175.594 174.900 -0.077 0.000 0.984 49 G CA -0.026 45.037 45.100 -0.062 0.000 0.660 49 G HN 0.343 nan 8.290 nan 0.000 0.525 50 Q N -0.788 118.945 119.800 -0.112 0.000 2.217 50 Q HA 0.273 4.616 4.340 0.004 0.000 0.217 50 Q C 0.814 176.726 176.000 -0.146 0.000 0.844 50 Q CA 0.706 56.440 55.803 -0.115 0.000 0.957 50 Q CB 0.845 29.512 28.738 -0.117 0.000 1.127 50 Q HN 0.666 nan 8.270 nan 0.000 0.503 51 Q N -0.695 118.985 119.800 -0.201 0.000 2.565 51 Q HA 0.702 5.044 4.340 0.004 0.000 0.294 51 Q C -1.376 174.523 176.000 -0.168 0.000 1.005 51 Q CA -0.640 55.012 55.803 -0.251 0.000 0.771 51 Q CB 1.976 30.305 28.738 -0.682 0.000 1.486 51 Q HN 0.040 nan 8.270 nan 0.000 0.422 52 A N 1.426 124.217 122.820 -0.047 0.000 2.292 52 A HA 0.690 5.012 4.320 0.004 0.000 0.319 52 A C -0.524 177.131 177.584 0.119 0.000 1.206 52 A CA -0.511 51.543 52.037 0.028 0.000 0.835 52 A CB 0.425 19.461 19.000 0.060 0.000 1.164 52 A HN 0.560 nan 8.150 nan 0.000 0.505 53 L N 3.603 124.878 121.223 0.086 0.000 2.326 53 L HA 0.331 4.673 4.340 0.004 0.000 0.278 53 L C -1.956 174.985 176.870 0.118 0.000 1.092 53 L CA -1.848 53.083 54.840 0.150 0.000 0.810 53 L CB 1.275 43.390 42.059 0.092 0.000 1.153 53 L HN 0.481 nan 8.230 nan 0.000 0.439 54 P HA 0.039 nan 4.420 nan 0.000 0.270 54 P C 0.170 177.500 177.300 0.051 0.000 1.223 54 P CA -0.220 62.920 63.100 0.067 0.000 0.785 54 P CB 0.744 32.471 31.700 0.045 0.000 0.923 55 A N 1.657 124.498 122.820 0.035 0.000 1.908 55 A HA -0.235 4.087 4.320 0.004 0.000 0.218 55 A C 1.764 179.364 177.584 0.027 0.000 1.181 55 A CA 2.025 54.078 52.037 0.028 0.000 0.627 55 A CB -1.296 17.716 19.000 0.020 0.000 0.818 55 A HN 0.492 nan 8.150 nan 0.000 0.445 56 D N -0.113 120.302 120.400 0.025 0.000 2.117 56 D HA -0.045 4.598 4.640 0.004 0.000 0.197 56 D C 2.280 178.598 176.300 0.030 0.000 0.987 56 D CA 1.572 55.585 54.000 0.022 0.000 0.829 56 D CB -0.450 40.360 40.800 0.017 0.000 0.961 56 D HN 0.423 nan 8.370 nan 0.000 0.460 57 A N 1.014 123.858 122.820 0.041 0.000 1.898 57 A HA -0.031 4.292 4.320 0.004 0.000 0.216 57 A C 2.315 179.929 177.584 0.051 0.000 1.181 57 A CA 2.182 54.251 52.037 0.054 0.000 0.620 57 A CB -0.719 18.331 19.000 0.084 0.000 0.819 57 A HN 0.229 nan 8.150 nan 0.000 0.442 58 A N -0.240 122.609 122.820 0.047 0.000 1.908 58 A HA -0.185 4.138 4.320 0.004 0.000 0.218 58 A C 2.264 179.865 177.584 0.029 0.000 1.181 58 A CA 1.601 53.660 52.037 0.037 0.000 0.627 58 A CB -0.481 18.539 19.000 0.033 0.000 0.818 58 A HN 0.544 nan 8.150 nan 0.000 0.445 59 R N -1.362 119.153 120.500 0.025 0.000 2.073 59 R HA -0.098 4.244 4.340 0.004 0.000 0.234 59 R C 2.154 178.466 176.300 0.020 0.000 1.134 59 R CA 1.465 57.576 56.100 0.020 0.000 0.952 59 R CB -0.546 29.764 30.300 0.017 0.000 0.850 59 R HN 0.490 nan 8.270 nan 0.000 0.433 60 L N 0.848 122.085 121.223 0.024 0.000 2.017 60 L HA -0.159 4.184 4.340 0.004 0.000 0.208 60 L C 2.352 179.237 176.870 0.024 0.000 1.073 60 L CA 1.517 56.371 54.840 0.023 0.000 0.745 60 L CB -0.322 41.753 42.059 0.027 0.000 0.894 60 L HN 0.092 nan 8.230 nan 0.000 0.432 61 V N -2.910 117.023 119.914 0.031 0.000 2.548 61 V HA 0.028 4.150 4.120 0.004 0.000 0.249 61 V C 2.315 178.423 176.094 0.023 0.000 1.055 61 V CA 1.482 63.801 62.300 0.032 0.000 1.065 61 V CB -1.823 30.027 31.823 0.045 0.000 0.681 61 V HN 0.399 nan 8.190 nan 0.000 0.462 62 G N 0.104 108.917 108.800 0.021 0.000 2.422 62 G HA2 -0.149 3.813 3.960 0.004 0.000 0.218 62 G HA3 -0.149 3.813 3.960 0.004 0.000 0.218 62 G C 1.719 176.626 174.900 0.011 0.000 1.146 62 G CA 1.334 46.443 45.100 0.015 0.000 0.769 62 G HN 0.888 nan 8.290 nan 0.000 0.547 63 A N 1.111 123.938 122.820 0.011 0.000 1.858 63 A HA -0.012 4.310 4.320 0.004 0.000 0.216 63 A C 2.290 179.877 177.584 0.005 0.000 1.190 63 A CA 1.993 54.035 52.037 0.007 0.000 0.617 63 A CB -0.446 18.559 19.000 0.008 0.000 0.827 63 A HN 0.359 nan 8.150 nan 0.000 0.443 64 K N -0.655 119.748 120.400 0.006 0.000 2.160 64 K HA -0.076 4.246 4.320 0.004 0.000 0.206 64 K C 1.255 177.852 176.600 -0.005 0.000 1.047 64 K CA 1.421 57.708 56.287 0.001 0.000 0.930 64 K CB -0.297 32.205 32.500 0.002 0.000 0.720 64 K HN 0.463 nan 8.250 nan 0.000 0.450 65 L N 0.126 121.348 121.223 -0.002 0.000 2.640 65 L HA 0.091 4.433 4.340 0.004 0.000 0.230 65 L C -0.559 176.309 176.870 -0.004 0.000 1.123 65 L CA -0.160 54.677 54.840 -0.006 0.000 0.900 65 L CB 0.175 42.234 42.059 -0.001 0.000 1.146 65 L HN 0.098 nan 8.230 nan 0.000 0.484 66 D N 0.796 121.196 120.400 -0.001 0.000 2.746 66 D HA -0.160 4.482 4.640 0.004 0.000 0.236 66 D C -0.272 176.029 176.300 0.001 0.000 1.129 66 D CA 0.808 54.807 54.000 -0.001 0.000 0.691 66 D CB -1.092 39.706 40.800 -0.003 0.000 1.077 66 D HN 0.160 nan 8.370 nan 0.000 0.432 67 L N 0.506 121.731 121.223 0.004 0.000 2.395 67 L HA 0.309 4.651 4.340 0.004 0.000 0.269 67 L C 1.284 178.157 176.870 0.005 0.000 1.133 67 L CA -0.866 53.977 54.840 0.005 0.000 0.812 67 L CB 0.620 42.684 42.059 0.008 0.000 1.125 67 L HN 0.063 nan 8.230 nan 0.000 0.452 68 D N 0.807 121.209 120.400 0.004 0.000 2.393 68 D HA -0.014 4.628 4.640 0.004 0.000 0.246 68 D C 0.606 176.909 176.300 0.005 0.000 1.275 68 D CA -0.358 53.645 54.000 0.004 0.000 0.979 68 D CB 0.705 41.507 40.800 0.003 0.000 1.101 68 D HN 0.350 nan 8.370 nan 0.000 0.505 69 E N -0.570 119.633 120.200 0.005 0.000 2.208 69 E HA -0.100 4.252 4.350 0.004 0.000 0.193 69 E C 1.157 177.761 176.600 0.006 0.000 0.988 69 E CA 0.690 57.093 56.400 0.005 0.000 0.828 69 E CB -0.118 29.585 29.700 0.005 0.000 0.763 69 E HN 0.473 nan 8.360 nan 0.000 0.478 70 D N 0.078 120.480 120.400 0.005 0.000 2.144 70 D HA -0.038 4.604 4.640 0.004 0.000 0.200 70 D C 1.933 178.236 176.300 0.005 0.000 0.978 70 D CA 0.738 54.740 54.000 0.004 0.000 0.833 70 D CB -0.037 40.765 40.800 0.003 0.000 0.961 70 D HN -0.030 nan 8.370 nan 0.000 0.470 71 S N 0.144 115.847 115.700 0.005 0.000 2.368 71 S HA -0.032 4.441 4.470 0.004 0.000 0.224 71 S C 2.168 176.772 174.600 0.008 0.000 1.029 71 S CA 0.391 58.595 58.200 0.006 0.000 0.988 71 S CB -0.033 63.171 63.200 0.006 0.000 0.838 71 S HN 0.261 nan 8.310 nan 0.000 0.462 72 I N 1.024 121.600 120.570 0.009 0.000 2.286 72 I HA -0.169 4.003 4.170 0.004 0.000 0.248 72 I C 2.269 178.393 176.117 0.012 0.000 1.115 72 I CA 0.731 62.038 61.300 0.012 0.000 1.392 72 I CB -0.272 37.735 38.000 0.012 0.000 1.065 72 I HN 0.230 nan 8.210 nan 0.000 0.418 73 L N 0.764 121.992 121.223 0.010 0.000 2.017 73 L HA -0.181 4.161 4.340 0.004 0.000 0.208 73 L C 2.331 179.205 176.870 0.008 0.000 1.073 73 L CA 1.803 56.649 54.840 0.009 0.000 0.745 73 L CB -0.545 41.518 42.059 0.007 0.000 0.894 73 L HN 0.126 nan 8.230 nan 0.000 0.432 74 L N -1.212 120.014 121.223 0.006 0.000 2.081 74 L HA -0.285 4.057 4.340 0.004 0.000 0.212 74 L C 2.480 179.351 176.870 0.002 0.000 1.080 74 L CA 1.290 56.132 54.840 0.003 0.000 0.754 74 L CB -0.559 41.501 42.059 0.001 0.000 0.893 74 L HN 0.319 nan 8.230 nan 0.000 0.433 75 L N -0.849 120.377 121.223 0.005 0.000 2.265 75 L HA -0.217 4.125 4.340 0.004 0.000 0.215 75 L C 2.337 179.213 176.870 0.010 0.000 1.117 75 L CA 1.041 55.883 54.840 0.004 0.000 0.782 75 L CB -0.303 41.762 42.059 0.010 0.000 0.914 75 L HN 0.390 nan 8.230 nan 0.000 0.441 76 Q N -0.904 118.906 119.800 0.016 0.000 2.425 76 Q HA 0.094 4.436 4.340 0.004 0.000 0.204 76 Q C 0.451 176.463 176.000 0.020 0.000 0.933 76 Q CA 0.082 55.900 55.803 0.025 0.000 0.939 76 Q CB 0.208 28.960 28.738 0.024 0.000 1.044 76 Q HN 0.465 nan 8.270 nan 0.000 0.513 77 M N 1.221 120.827 119.600 0.011 0.000 2.243 77 M HA 0.106 4.589 4.480 0.004 0.000 0.341 77 M C -0.005 176.299 176.300 0.006 0.000 1.130 77 M CA -0.182 55.122 55.300 0.007 0.000 1.162 77 M CB 0.615 33.216 32.600 0.002 0.000 1.497 77 M HN -0.020 nan 8.290 nan 0.000 0.456 78 I N 5.059 125.635 120.570 0.009 0.000 2.517 78 I HA 0.146 4.318 4.170 0.004 0.000 0.285 78 I C -1.778 174.337 176.117 -0.004 0.000 1.106 78 I CA -2.232 59.072 61.300 0.007 0.000 1.402 78 I CB -0.542 37.465 38.000 0.011 0.000 1.399 78 I HN 0.329 nan 8.210 nan 0.000 0.535 79 P HA 0.107 nan 4.420 nan 0.000 0.276 79 P C -0.465 176.824 177.300 -0.018 0.000 1.252 79 P CA -0.726 62.362 63.100 -0.020 0.000 0.802 79 P CB 1.451 33.130 31.700 -0.036 0.000 1.035 80 L N 2.860 124.072 121.223 -0.019 0.000 2.334 80 L HA 0.220 4.562 4.340 0.004 0.000 0.286 80 L C 0.534 177.389 176.870 -0.024 0.000 1.108 80 L CA -0.180 54.649 54.840 -0.018 0.000 0.875 80 L CB -0.923 41.127 42.059 -0.015 0.000 1.246 80 L HN 0.400 nan 8.230 nan 0.000 0.439 81 R N 3.220 123.704 120.500 -0.028 0.000 2.539 81 R HA 0.583 4.925 4.340 0.004 0.000 0.275 81 R C 0.125 176.405 176.300 -0.033 0.000 1.077 81 R CA 0.079 56.157 56.100 -0.036 0.000 1.097 81 R CB 0.905 31.180 30.300 -0.040 0.000 1.018 81 R HN 0.840 nan 8.270 nan 0.000 0.483 82 G N 0.655 109.433 108.800 -0.037 0.000 2.308 82 G HA2 -0.091 3.871 3.960 0.004 0.000 0.182 82 G HA3 -0.091 3.871 3.960 0.004 0.000 0.182 82 G C 0.163 175.045 174.900 -0.031 0.000 1.488 82 G CA -0.479 44.602 45.100 -0.032 0.000 1.144 82 G HN 0.841 nan 8.290 nan 0.000 0.608 83 C N 1.161 120.440 119.300 -0.035 0.000 2.563 83 C HA 0.544 5.006 4.460 0.004 0.000 0.268 83 C C 1.318 176.295 174.990 -0.021 0.000 1.365 83 C CA -0.428 58.570 59.018 -0.033 0.000 1.754 83 C CB -1.247 26.466 27.740 -0.045 0.000 1.932 83 C HN 0.580 nan 8.230 nan 0.000 0.536 84 I N 2.873 123.432 120.570 -0.018 0.000 2.416 84 I HA 0.146 4.319 4.170 0.004 0.000 0.288 84 I C 1.390 177.498 176.117 -0.015 0.000 1.051 84 I CA 0.324 61.616 61.300 -0.013 0.000 1.375 84 I CB 0.649 38.640 38.000 -0.015 0.000 1.407 84 I HN 0.197 nan 8.210 nan 0.000 0.516 85 D N 3.987 124.380 120.400 -0.012 0.000 2.116 85 D HA -0.245 4.397 4.640 0.004 0.000 0.193 85 D C 0.537 176.828 176.300 -0.016 0.000 0.998 85 D CA 1.705 55.698 54.000 -0.012 0.000 0.836 85 D CB 0.253 41.048 40.800 -0.009 0.000 0.951 85 D HN 0.607 nan 8.370 nan 0.000 0.449 86 D N -1.816 118.571 120.400 -0.022 0.000 2.823 86 D HA 0.241 4.884 4.640 0.004 0.000 0.255 86 D C -0.025 176.252 176.300 -0.039 0.000 1.257 86 D CA -0.313 53.672 54.000 -0.025 0.000 0.803 86 D CB -0.159 40.628 40.800 -0.022 0.000 1.384 86 D HN 0.187 nan 8.370 nan 0.000 0.541 87 R N 0.104 120.581 120.500 -0.038 0.000 2.299 87 R HA -0.232 4.110 4.340 0.004 0.000 0.153 87 R C 0.046 176.279 176.300 -0.112 0.000 0.885 87 R CA 1.770 57.841 56.100 -0.047 0.000 1.883 87 R CB -1.305 28.975 30.300 -0.032 0.000 0.864 87 R HN 0.396 nan 8.270 nan 0.000 0.666 88 I N 2.204 122.675 120.570 -0.165 0.000 2.418 88 I HA 0.322 4.494 4.170 0.004 0.000 0.287 88 I C -2.309 173.714 176.117 -0.155 0.000 1.008 88 I CA -2.425 58.672 61.300 -0.338 0.000 1.104 88 I CB 1.966 39.751 38.000 -0.359 0.000 1.264 88 I HN -0.139 nan 8.210 nan 0.000 0.438 89 P HA 0.079 nan 4.420 nan 0.000 0.268 89 P C 0.756 178.105 177.300 0.082 0.000 1.205 89 P CA -0.190 62.935 63.100 0.042 0.000 0.771 89 P CB 0.628 32.401 31.700 0.122 0.000 0.858 90 T N -2.012 112.563 114.554 0.036 0.000 3.035 90 T HA -0.008 4.344 4.350 0.004 0.000 0.259 90 T C 0.480 175.197 174.700 0.028 0.000 1.078 90 T CA 0.236 62.338 62.100 0.004 0.000 1.132 90 T CB -0.562 68.297 68.868 -0.014 0.000 0.900 90 T HN 0.337 nan 8.240 nan 0.000 0.480 91 D N 2.721 123.164 120.400 0.071 0.000 2.348 91 D HA 0.257 4.899 4.640 0.004 0.000 0.253 91 D C -1.555 174.824 176.300 0.131 0.000 1.161 91 D CA -2.209 51.839 54.000 0.079 0.000 0.876 91 D CB 1.509 42.358 40.800 0.081 0.000 1.160 91 D HN -0.047 nan 8.370 nan 0.000 0.459 92 P HA -0.182 nan 4.420 nan 0.000 0.216 92 P C 1.114 178.509 177.300 0.158 0.000 1.154 92 P CA 1.418 64.593 63.100 0.125 0.000 0.865 92 P CB 0.088 31.826 31.700 0.063 0.000 0.789 93 T N -0.842 113.795 114.554 0.139 0.000 2.652 93 T HA -0.164 4.189 4.350 0.004 0.000 0.267 93 T C 1.818 176.684 174.700 0.277 0.000 1.039 93 T CA 1.647 63.849 62.100 0.169 0.000 1.153 93 T CB -0.809 68.154 68.868 0.157 0.000 0.863 93 T HN 0.119 nan 8.240 nan 0.000 0.428 94 M N -0.396 119.366 119.600 0.270 0.000 2.200 94 M HA 0.003 4.485 4.480 0.004 0.000 0.265 94 M C 2.213 178.705 176.300 0.319 0.000 1.066 94 M CA 1.391 56.891 55.300 0.334 0.000 1.127 94 M CB -0.499 32.216 32.600 0.191 0.000 1.379 94 M HN 0.199 nan 8.290 nan 0.000 0.420 95 Y N 1.655 122.045 120.300 0.150 0.000 2.193 95 Y HA -0.257 4.292 4.550 -0.003 0.000 0.285 95 Y C 2.368 178.338 175.900 0.117 0.000 1.166 95 Y CA 1.681 59.862 58.100 0.135 0.000 1.181 95 Y CB -0.121 38.384 38.460 0.075 0.000 0.976 95 Y HN 0.064 nan 8.280 nan 0.000 0.520 96 R N -0.316 120.173 120.500 -0.018 0.000 2.127 96 R HA -0.201 4.141 4.340 0.004 0.000 0.238 96 R C 2.084 178.118 176.300 -0.443 0.000 1.134 96 R CA 1.669 57.610 56.100 -0.264 0.000 0.975 96 R CB -1.542 28.541 30.300 -0.361 0.000 0.865 96 R HN 0.455 nan 8.270 nan 0.000 0.447 97 F N -0.811 119.118 119.950 -0.036 0.000 2.186 97 F HA -0.167 4.360 4.527 0.001 0.000 0.299 97 F C 2.389 178.140 175.800 -0.082 0.000 1.090 97 F CA 0.948 58.927 58.000 -0.035 0.000 1.307 97 F CB -0.759 38.241 39.000 0.001 0.000 1.019 97 F HN -0.019 nan 8.300 nan 0.000 0.489 98 Y N 1.200 121.428 120.300 -0.120 0.000 2.165 98 Y HA -0.274 4.280 4.550 0.007 0.000 0.286 98 Y C 2.497 178.195 175.900 -0.337 0.000 1.155 98 Y CA 2.060 60.004 58.100 -0.259 0.000 1.164 98 Y CB -0.518 37.714 38.460 -0.379 0.000 0.978 98 Y HN 0.174 nan 8.280 nan 0.000 0.513 99 E N -0.489 119.408 120.200 -0.505 0.000 2.110 99 E HA -0.249 4.104 4.350 0.004 0.000 0.193 99 E C 2.316 178.786 176.600 -0.217 0.000 0.988 99 E CA 1.287 57.470 56.400 -0.361 0.000 0.804 99 E CB -0.260 29.318 29.700 -0.204 0.000 0.745 99 E HN 0.469 nan 8.360 nan 0.000 0.458 100 M N 0.875 120.387 119.600 -0.148 0.000 2.149 100 M HA -0.162 4.320 4.480 0.004 0.000 0.261 100 M C 2.175 178.468 176.300 -0.013 0.000 1.064 100 M CA 1.173 56.470 55.300 -0.004 0.000 1.102 100 M CB -0.412 32.200 32.600 0.020 0.000 1.369 100 M HN 0.335 nan 8.290 nan 0.000 0.408 101 L N 1.054 122.195 121.223 -0.137 0.000 2.056 101 L HA -0.180 4.162 4.340 0.004 0.000 0.207 101 L C 2.371 179.103 176.870 -0.229 0.000 1.078 101 L CA 1.776 56.513 54.840 -0.172 0.000 0.749 101 L CB -0.793 41.123 42.059 -0.238 0.000 0.901 101 L HN 0.319 nan 8.230 nan 0.000 0.433 102 Q N -0.807 118.780 119.800 -0.355 0.000 2.170 102 Q HA -0.103 4.239 4.340 0.004 0.000 0.203 102 Q C 2.237 178.131 176.000 -0.177 0.000 0.976 102 Q CA 1.738 57.381 55.803 -0.266 0.000 0.858 102 Q CB -0.220 28.366 28.738 -0.253 0.000 0.907 102 Q HN 0.504 nan 8.270 nan 0.000 0.433 103 V N -1.197 118.607 119.914 -0.183 0.000 2.426 103 V HA -0.144 3.978 4.120 0.004 0.000 0.242 103 V C 1.247 177.101 176.094 -0.400 0.000 1.036 103 V CA 1.326 63.447 62.300 -0.298 0.000 1.044 103 V CB -0.354 31.263 31.823 -0.343 0.000 0.688 103 V HN 0.263 nan 8.190 nan 0.000 0.462 104 Y N 0.317 120.576 120.300 -0.068 0.000 2.467 104 Y HA 0.352 4.904 4.550 0.004 0.000 0.250 104 Y C 2.249 178.120 175.900 -0.048 0.000 1.155 104 Y CA 0.315 58.386 58.100 -0.048 0.000 1.249 104 Y CB 0.143 38.580 38.460 -0.038 0.000 1.146 104 Y HN 0.223 nan 8.280 nan 0.000 0.524 105 G N 0.484 109.305 108.800 0.036 0.000 2.446 105 G HA2 -0.341 3.621 3.960 0.004 0.000 0.217 105 G HA3 -0.341 3.621 3.960 0.004 0.000 0.217 105 G C 1.800 176.710 174.900 0.016 0.000 1.168 105 G CA 1.958 47.063 45.100 0.008 0.000 0.771 105 G HN 0.420 nan 8.290 nan 0.000 0.551 106 T N -1.737 112.822 114.554 0.008 0.000 2.904 106 T HA -0.072 4.280 4.350 0.004 0.000 0.267 106 T C 2.319 177.040 174.700 0.035 0.000 1.059 106 T CA 1.962 64.072 62.100 0.017 0.000 1.137 106 T CB -0.668 68.204 68.868 0.006 0.000 0.879 106 T HN 0.174 nan 8.240 nan 0.000 0.467 107 T N 2.502 117.093 114.554 0.061 0.000 2.708 107 T HA 0.110 4.462 4.350 0.004 0.000 0.266 107 T C 1.912 176.654 174.700 0.069 0.000 1.037 107 T CA 1.141 63.297 62.100 0.093 0.000 1.146 107 T CB -0.559 68.432 68.868 0.204 0.000 0.865 107 T HN 0.271 nan 8.240 nan 0.000 0.435 108 L N 0.875 122.139 121.223 0.068 0.000 2.042 108 L HA -0.167 4.175 4.340 0.004 0.000 0.210 108 L C 2.728 179.579 176.870 -0.032 0.000 1.076 108 L CA 1.535 56.389 54.840 0.023 0.000 0.749 108 L CB -0.497 41.575 42.059 0.022 0.000 0.893 108 L HN 0.236 nan 8.230 nan 0.000 0.432 109 K N 0.284 120.656 120.400 -0.046 0.000 2.026 109 K HA -0.216 4.106 4.320 0.004 0.000 0.208 109 K C 2.122 178.621 176.600 -0.169 0.000 1.048 109 K CA 1.537 57.740 56.287 -0.141 0.000 0.929 109 K CB -0.126 32.353 32.500 -0.034 0.000 0.713 109 K HN 0.273 nan 8.250 nan 0.000 0.439 110 A N 1.306 124.118 122.820 -0.013 0.000 1.898 110 A HA -0.086 4.236 4.320 0.004 0.000 0.216 110 A C 2.142 179.746 177.584 0.032 0.000 1.181 110 A CA 1.215 53.282 52.037 0.050 0.000 0.620 110 A CB -0.501 18.535 19.000 0.060 0.000 0.819 110 A HN 0.336 nan 8.150 nan 0.000 0.442 111 L N -0.719 120.514 121.223 0.016 0.000 2.156 111 L HA -0.094 4.248 4.340 0.004 0.000 0.208 111 L C 2.469 179.369 176.870 0.049 0.000 1.095 111 L CA 0.572 55.428 54.840 0.026 0.000 0.770 111 L CB -0.490 41.587 42.059 0.030 0.000 0.914 111 L HN 0.222 nan 8.230 nan 0.000 0.439 112 V N -0.454 119.473 119.914 0.021 0.000 2.287 112 V HA -0.312 3.810 4.120 0.004 0.000 0.248 112 V C 2.574 178.724 176.094 0.093 0.000 1.053 112 V CA 1.738 64.094 62.300 0.092 0.000 1.027 112 V CB -0.729 31.031 31.823 -0.106 0.000 0.646 112 V HN 0.454 nan 8.190 nan 0.000 0.447 113 H N -0.214 118.927 119.070 0.118 0.000 2.387 113 H HA -0.153 4.405 4.556 0.003 0.000 0.299 113 H C 2.314 177.665 175.328 0.040 0.000 1.090 113 H CA 1.854 57.954 56.048 0.088 0.000 1.332 113 H CB -0.203 29.602 29.762 0.073 0.000 1.386 113 H HN 0.624 nan 8.280 nan 0.000 0.516 114 E N 1.298 121.570 120.200 0.121 0.000 2.051 114 E HA -0.143 4.209 4.350 0.004 0.000 0.192 114 E C 1.822 178.389 176.600 -0.055 0.000 0.991 114 E CA 1.218 57.639 56.400 0.034 0.000 0.799 114 E CB 0.186 29.896 29.700 0.017 0.000 0.748 114 E HN 0.356 nan 8.360 nan 0.000 0.449 115 K N -1.129 119.195 120.400 -0.127 0.000 2.167 115 K HA -0.017 4.306 4.320 0.004 0.000 0.203 115 K C 1.633 177.863 176.600 -0.617 0.000 1.052 115 K CA 1.067 57.118 56.287 -0.394 0.000 0.956 115 K CB 0.105 32.266 32.500 -0.564 0.000 0.735 115 K HN 0.168 nan 8.250 nan 0.000 0.451 116 F N -0.518 119.263 119.950 -0.281 0.000 2.537 116 F HA 0.270 4.799 4.527 0.004 0.000 0.277 116 F C 1.180 176.705 175.800 -0.459 0.000 1.013 116 F CA 0.385 58.008 58.000 -0.629 0.000 1.332 116 F CB 0.751 38.983 39.000 -1.279 0.000 1.108 116 F HN 0.116 nan 8.300 nan 0.000 0.679 117 G N 0.003 108.829 108.800 0.043 0.000 2.316 117 G HA2 -0.043 3.920 3.960 0.004 0.000 0.349 117 G HA3 -0.043 3.920 3.960 0.004 0.000 0.349 117 G C -1.799 173.346 174.900 0.408 0.000 1.274 117 G CA -0.922 44.303 45.100 0.209 0.000 1.018 117 G HN 0.013 nan 8.290 nan 0.000 0.486 118 D N 0.569 121.139 120.400 0.283 0.000 2.424 118 D HA 0.587 5.229 4.640 0.004 0.000 0.244 118 D C 0.960 177.474 176.300 0.355 0.000 1.134 118 D CA 2.380 56.495 54.000 0.191 0.000 0.881 118 D CB 0.794 41.607 40.800 0.021 0.000 1.191 118 D HN 1.873 nan 8.370 nan 0.000 0.445 119 G N 1.611 110.626 108.800 0.359 0.000 2.247 119 G HA2 0.157 4.120 3.960 0.004 0.000 0.229 119 G HA3 0.157 4.120 3.960 0.004 0.000 0.229 119 G C -0.945 174.110 174.900 0.259 0.000 1.345 119 G CA -0.189 45.051 45.100 0.234 0.000 1.100 119 G HN 0.903 nan 8.290 nan 0.000 0.473 120 I N -2.441 118.204 120.570 0.126 0.000 2.994 120 I HA 0.781 4.954 4.170 0.004 0.000 0.306 120 I C -0.952 175.187 176.117 0.038 0.000 1.195 120 I CA -1.574 59.767 61.300 0.068 0.000 1.001 120 I CB 2.189 40.196 38.000 0.012 0.000 1.244 120 I HN 0.425 nan 8.210 nan 0.000 0.437 121 I N 3.347 123.905 120.570 -0.019 0.000 2.304 121 I HA 0.477 4.649 4.170 0.004 0.000 0.291 121 I C 0.853 176.955 176.117 -0.025 0.000 1.018 121 I CA -0.410 60.859 61.300 -0.052 0.000 1.260 121 I CB 0.861 38.807 38.000 -0.089 0.000 1.390 121 I HN 0.792 nan 8.210 nan 0.000 0.475 122 A N 4.933 127.747 122.820 -0.009 0.000 2.371 122 A HA 0.607 4.930 4.320 0.004 0.000 0.257 122 A C 0.867 178.449 177.584 -0.004 0.000 1.089 122 A CA 0.079 52.108 52.037 -0.014 0.000 0.794 122 A CB 0.585 19.581 19.000 -0.007 0.000 1.029 122 A HN 0.880 nan 8.150 nan 0.000 0.488 123 A N 1.713 124.454 122.820 -0.132 0.000 2.390 123 A HA 0.330 4.652 4.320 0.004 0.000 0.232 123 A C 1.264 178.743 177.584 -0.174 0.000 1.233 123 A CA 0.141 51.933 52.037 -0.408 0.000 0.907 123 A CB -0.121 18.570 19.000 -0.515 0.000 0.967 123 A HN 0.684 nan 8.150 nan 0.000 0.512 124 I N -0.360 120.199 120.570 -0.018 0.000 2.512 124 I HA 0.006 4.178 4.170 0.004 0.000 0.247 124 I C 0.609 176.796 176.117 0.117 0.000 1.094 124 I CA 0.762 62.089 61.300 0.045 0.000 1.427 124 I CB -0.851 37.158 38.000 0.014 0.000 1.149 124 I HN 0.284 nan 8.210 nan 0.000 0.438 125 N N 1.737 120.499 118.700 0.104 0.000 2.968 125 N HA 0.092 4.835 4.740 0.004 0.000 0.271 125 N C -1.455 174.159 175.510 0.174 0.000 1.174 125 N CA 0.048 53.159 53.050 0.101 0.000 1.096 125 N CB -0.465 38.051 38.487 0.048 0.000 1.403 125 N HN 0.061 nan 8.380 nan 0.000 0.522 126 F N 1.901 121.846 119.950 -0.007 0.000 2.654 126 F HA 0.384 4.915 4.527 0.007 0.000 0.314 126 F C -1.535 174.267 175.800 0.003 0.000 1.116 126 F CA -0.886 57.110 58.000 -0.007 0.000 1.017 126 F CB 1.092 40.085 39.000 -0.010 0.000 1.285 126 F HN 0.198 nan 8.300 nan 0.000 0.448 127 K N 4.926 124.928 120.400 -0.663 0.000 2.443 127 K HA 0.840 5.162 4.320 0.004 0.000 0.251 127 K C -2.348 173.726 176.600 -0.878 0.000 0.972 127 K CA -1.142 54.819 56.287 -0.543 0.000 0.833 127 K CB 2.874 35.235 32.500 -0.232 0.000 1.317 127 K HN 0.696 nan 8.250 nan 0.000 0.441 128 L N 0.880 121.863 121.223 -0.400 0.000 2.386 128 L HA 0.615 4.957 4.340 0.004 0.000 0.271 128 L C -2.113 174.685 176.870 -0.119 0.000 0.993 128 L CA 0.220 54.921 54.840 -0.233 0.000 0.819 128 L CB 2.027 44.096 42.059 0.016 0.000 1.294 128 L HN 1.005 nan 8.230 nan 0.000 0.414 129 D N 2.448 122.793 120.400 -0.093 0.000 2.602 129 D HA 0.604 5.246 4.640 0.004 0.000 0.236 129 D C -1.718 174.566 176.300 -0.026 0.000 1.209 129 D CA -0.676 53.294 54.000 -0.051 0.000 0.831 129 D CB 2.157 42.929 40.800 -0.047 0.000 1.478 129 D HN 0.336 nan 8.370 nan 0.000 0.438 130 V N 0.960 120.867 119.914 -0.012 0.000 2.407 130 V HA 0.477 4.600 4.120 0.004 0.000 0.291 130 V C -0.570 175.533 176.094 0.014 0.000 1.018 130 V CA -0.691 61.614 62.300 0.009 0.000 0.842 130 V CB 1.383 33.211 31.823 0.009 0.000 0.996 130 V HN 0.490 nan 8.190 nan 0.000 0.426 131 K N 3.710 124.122 120.400 0.019 0.000 2.378 131 K HA 0.516 4.839 4.320 0.004 0.000 0.252 131 K C -0.772 175.843 176.600 0.024 0.000 0.931 131 K CA -0.915 55.383 56.287 0.018 0.000 0.794 131 K CB 3.220 35.725 32.500 0.009 0.000 1.181 131 K HN 0.579 nan 8.250 nan 0.000 0.425 132 K N 2.100 122.515 120.400 0.024 0.000 2.201 132 K HA 0.353 4.676 4.320 0.004 0.000 0.278 132 K C -1.106 175.505 176.600 0.019 0.000 1.027 132 K CA -0.471 55.831 56.287 0.025 0.000 0.909 132 K CB 0.962 33.478 32.500 0.027 0.000 1.062 132 K HN 0.304 nan 8.250 nan 0.000 0.465 133 V N 3.242 123.167 119.914 0.018 0.000 2.567 133 V HA 0.309 4.431 4.120 0.004 0.000 0.298 133 V C -0.456 175.646 176.094 0.013 0.000 1.047 133 V CA -1.184 61.124 62.300 0.014 0.000 0.880 133 V CB 1.408 33.237 31.823 0.011 0.000 1.009 133 V HN 0.999 nan 8.190 nan 0.000 0.429 134 A N 2.986 125.813 122.820 0.012 0.000 2.545 134 A HA 0.207 4.529 4.320 0.004 0.000 0.253 134 A C 0.309 177.898 177.584 0.010 0.000 1.074 134 A CA 0.277 52.321 52.037 0.011 0.000 0.760 134 A CB -0.101 18.904 19.000 0.010 0.000 1.005 134 A HN 0.868 nan 8.150 nan 0.000 0.506 135 D N 3.819 124.225 120.400 0.010 0.000 2.401 135 D HA 0.130 4.772 4.640 0.004 0.000 0.254 135 D C -1.071 175.233 176.300 0.007 0.000 1.192 135 D CA -1.537 52.468 54.000 0.008 0.000 0.885 135 D CB 0.962 41.767 40.800 0.009 0.000 1.147 135 D HN 0.314 nan 8.370 nan 0.000 0.478 136 P HA -0.073 nan 4.420 nan 0.000 0.239 136 P C -0.215 177.089 177.300 0.005 0.000 1.184 136 P CA 0.725 63.828 63.100 0.005 0.000 0.760 136 P CB 0.282 31.984 31.700 0.004 0.000 0.884 137 E N 0.338 120.541 120.200 0.006 0.000 2.609 137 E HA 0.409 4.762 4.350 0.004 0.000 0.208 137 E C 0.376 176.980 176.600 0.006 0.000 1.013 137 E CA -0.382 56.021 56.400 0.006 0.000 1.093 137 E CB 0.064 29.768 29.700 0.006 0.000 1.129 137 E HN 0.120 nan 8.360 nan 0.000 0.450 138 G N 0.460 109.264 108.800 0.007 0.000 3.019 138 G HA2 0.151 4.113 3.960 0.004 0.000 0.686 138 G HA3 0.151 4.113 3.960 0.004 0.000 0.686 138 G C 0.273 175.178 174.900 0.009 0.000 1.056 138 G CA -0.387 44.718 45.100 0.008 0.000 0.774 138 G HN 0.703 nan 8.290 nan 0.000 0.583 139 G N 0.910 109.716 108.800 0.010 0.000 2.660 139 G HA2 0.315 4.278 3.960 0.004 0.000 0.247 139 G HA3 0.315 4.278 3.960 0.004 0.000 0.247 139 G C -0.414 174.494 174.900 0.013 0.000 1.328 139 G CA 0.360 45.468 45.100 0.012 0.000 0.884 139 G HN 1.530 nan 8.290 nan 0.000 0.531 140 E N 0.346 120.556 120.200 0.016 0.000 2.158 140 E HA 0.525 4.877 4.350 0.004 0.000 0.271 140 E C 0.313 176.925 176.600 0.020 0.000 0.911 140 E CA -0.688 55.724 56.400 0.018 0.000 0.767 140 E CB 1.398 31.112 29.700 0.022 0.000 1.120 140 E HN 0.516 nan 8.360 nan 0.000 0.405 141 R N 1.490 122.001 120.500 0.018 0.000 2.368 141 R HA 0.615 4.957 4.340 0.004 0.000 0.302 141 R C -0.699 175.617 176.300 0.026 0.000 1.002 141 R CA -0.760 55.351 56.100 0.019 0.000 0.929 141 R CB 1.517 31.825 30.300 0.014 0.000 1.073 141 R HN 0.448 nan 8.270 nan 0.000 0.464 142 A N 2.967 125.806 122.820 0.032 0.000 2.258 142 A HA 0.435 4.758 4.320 0.004 0.000 0.316 142 A C -0.369 177.242 177.584 0.044 0.000 1.279 142 A CA -0.666 51.399 52.037 0.046 0.000 0.876 142 A CB 1.031 20.072 19.000 0.068 0.000 1.170 142 A HN 0.449 nan 8.150 nan 0.000 0.520 143 V N 4.330 124.267 119.914 0.037 0.000 2.328 143 V HA 0.311 4.433 4.120 0.004 0.000 0.278 143 V C -0.545 175.572 176.094 0.039 0.000 1.021 143 V CA -0.198 62.120 62.300 0.030 0.000 0.838 143 V CB 0.684 32.516 31.823 0.014 0.000 0.999 143 V HN 0.706 nan 8.190 nan 0.000 0.447 144 I N 4.199 124.803 120.570 0.057 0.000 2.336 144 I HA 0.418 4.591 4.170 0.004 0.000 0.292 144 I C 0.575 176.709 176.117 0.030 0.000 0.991 144 I CA 0.425 61.761 61.300 0.060 0.000 1.227 144 I CB 1.787 39.866 38.000 0.131 0.000 1.366 144 I HN 0.534 nan 8.210 nan 0.000 0.466 145 T N 7.363 121.914 114.554 -0.004 0.000 2.771 145 T HA 0.627 4.979 4.350 0.004 0.000 0.281 145 T C -0.214 174.442 174.700 -0.073 0.000 0.982 145 T CA -0.524 61.557 62.100 -0.032 0.000 0.978 145 T CB 0.581 69.420 68.868 -0.048 0.000 0.930 145 T HN 0.239 nan 8.240 nan 0.000 0.447 146 L N 3.417 124.610 121.223 -0.050 0.000 2.313 146 L HA 0.603 4.945 4.340 0.004 0.000 0.283 146 L C -0.319 176.471 176.870 -0.133 0.000 1.013 146 L CA -0.849 53.946 54.840 -0.076 0.000 0.816 146 L CB 1.293 43.453 42.059 0.168 0.000 1.236 146 L HN 0.529 nan 8.230 nan 0.000 0.419 147 D N 2.722 122.893 120.400 -0.382 0.000 2.473 147 D HA 0.560 5.202 4.640 0.004 0.000 0.253 147 D C -0.546 175.639 176.300 -0.192 0.000 1.233 147 D CA -0.087 53.776 54.000 -0.228 0.000 0.908 147 D CB 2.058 42.719 40.800 -0.233 0.000 1.170 147 D HN 0.648 nan 8.370 nan 0.000 0.558 148 G N 2.101 110.919 108.800 0.029 0.000 2.533 148 G HA2 0.442 4.404 3.960 0.004 0.000 0.304 148 G HA3 0.442 4.404 3.960 0.004 0.000 0.304 148 G C -0.857 174.070 174.900 0.046 0.000 1.263 148 G CA -0.829 44.358 45.100 0.145 0.000 0.964 148 G HN 0.364 nan 8.290 nan 0.000 0.479 149 K N -0.041 120.388 120.400 0.048 0.000 2.270 149 K HA 0.286 4.608 4.320 0.004 0.000 0.276 149 K C -0.922 175.675 176.600 -0.004 0.000 1.023 149 K CA -0.612 55.689 56.287 0.024 0.000 0.955 149 K CB 0.606 33.117 32.500 0.019 0.000 0.975 149 K HN 0.471 nan 8.250 nan 0.000 0.471 150 Y N 5.333 125.540 120.300 -0.156 0.000 2.402 150 Y HA 0.224 4.776 4.550 0.003 0.000 0.333 150 Y C -1.103 174.762 175.900 -0.058 0.000 1.076 150 Y CA -0.317 57.664 58.100 -0.199 0.000 1.299 150 Y CB 0.368 38.678 38.460 -0.250 0.000 1.197 150 Y HN 0.396 nan 8.280 nan 0.000 0.517 151 L N 10.171 131.038 121.223 -0.592 0.000 2.318 151 L HA 0.414 4.757 4.340 0.004 0.000 0.277 151 L C -2.304 174.124 176.870 -0.737 0.000 1.008 151 L CA -2.208 52.308 54.840 -0.541 0.000 0.846 151 L CB 1.506 43.423 42.059 -0.235 0.000 1.220 151 L HN 0.545 nan 8.230 nan 0.000 0.423 152 P HA 0.091 nan 4.420 nan 0.000 0.271 152 P C -0.504 176.720 177.300 -0.127 0.000 1.218 152 P CA -0.157 62.693 63.100 -0.416 0.000 0.780 152 P CB 0.970 32.569 31.700 -0.168 0.000 0.901 153 T N 3.384 117.939 114.554 0.000 0.000 2.756 153 T HA 0.331 4.684 4.350 0.004 0.000 0.290 153 T C 0.012 174.753 174.700 0.068 0.000 0.985 153 T CA -0.440 61.685 62.100 0.042 0.000 0.955 153 T CB 0.462 69.366 68.868 0.061 0.000 0.930 153 T HN 0.267 nan 8.240 nan 0.000 0.451 154 K N 3.016 123.465 120.400 0.082 0.000 2.328 154 K HA 0.599 4.922 4.320 0.004 0.000 0.246 154 K C -2.422 174.253 176.600 0.124 0.000 0.955 154 K CA -2.062 54.278 56.287 0.088 0.000 0.817 154 K CB 1.138 33.686 32.500 0.080 0.000 1.208 154 K HN 0.313 nan 8.250 nan 0.000 0.432 155 P HA 0.060 nan 4.420 nan 0.000 0.268 155 P C -0.999 176.363 177.300 0.104 0.000 1.208 155 P CA -0.060 63.040 63.100 0.001 0.000 0.777 155 P CB 0.233 31.907 31.700 -0.044 0.000 0.875 156 F N 0.000 119.950 119.950 0.000 0.000 2.286 156 F HA 0.000 4.529 4.527 0.003 0.000 0.279 156 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 156 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574