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 2ag9_1_A DATA FIRST_RESID 1 DATA SEQUENCE HMSSFSWDNc DEGKDPAVIR SLTLEPDPIV VPGNVTLSVV GSTSVPLSSP DATA SEQUENCE LKVDLVLEKE VAGLWIKIPc TDYIGScTFE HFcDVLDMLI PTGEPcPEPL DATA SEQUENCE RTYGLPcHcP FKEGTYSLPK SEFVVPDLEL PSWLTTGNSR IESVLSSSGK DATA SEQUENCE RLGcIKIAAS LKGI 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.341 175.328 0.022 0.000 0.993 1 H CA 0.000 56.050 56.048 0.003 0.000 1.023 1 H CB 0.000 29.768 29.762 0.010 0.000 1.292 2 M N 1.820 121.484 119.600 0.107 0.000 2.235 2 M HA 0.379 4.800 4.480 -0.099 0.000 0.351 2 M C -0.078 176.177 176.300 -0.075 0.000 1.178 2 M CA 0.302 55.615 55.300 0.022 0.000 1.143 2 M CB 1.083 33.679 32.600 -0.006 0.000 1.530 2 M HN 0.619 nan 8.290 nan 0.000 0.461 3 S N 1.072 116.788 115.700 0.026 0.000 2.550 3 S HA 0.741 5.151 4.470 -0.099 0.000 0.270 3 S C -0.862 173.780 174.600 0.071 0.000 1.145 3 S CA -0.634 57.584 58.200 0.031 0.000 0.852 3 S CB 1.512 64.791 63.200 0.131 0.000 1.119 3 S HN 0.777 nan 8.310 nan 0.000 0.465 4 S N 2.007 117.744 115.700 0.063 0.000 2.677 4 S HA 0.751 5.161 4.470 -0.099 0.000 0.304 4 S C -0.584 174.099 174.600 0.138 0.000 1.108 4 S CA -0.744 57.519 58.200 0.106 0.000 0.944 4 S CB 0.834 64.084 63.200 0.082 0.000 1.127 4 S HN 0.725 nan 8.310 nan 0.000 0.511 5 F N 2.101 122.091 119.950 0.065 0.000 2.578 5 F HA 0.501 4.951 4.527 -0.128 0.000 0.381 5 F C 0.330 176.190 175.800 0.101 0.000 1.069 5 F CA 0.704 58.758 58.000 0.089 0.000 1.231 5 F CB 0.183 39.239 39.000 0.093 0.000 1.086 5 F HN 0.740 nan 8.300 nan 0.000 0.564 6 S N 7.091 122.421 115.700 -0.617 0.000 2.556 6 S HA 0.746 5.157 4.470 -0.099 0.000 0.271 6 S C -1.548 172.753 174.600 -0.498 0.000 1.135 6 S CA -0.573 57.335 58.200 -0.486 0.000 0.858 6 S CB 0.988 64.033 63.200 -0.259 0.000 1.114 6 S HN 0.880 nan 8.310 nan 0.000 0.468 7 W N 2.191 123.217 121.300 -0.456 0.000 3.025 7 W HA 0.778 5.392 4.660 -0.077 0.000 0.343 7 W C -1.973 174.432 176.519 -0.190 0.000 1.246 7 W CA -0.671 56.478 57.345 -0.327 0.000 1.178 7 W CB 0.555 29.827 29.460 -0.314 0.000 1.463 7 W HN 0.720 nan 8.180 nan 0.000 0.578 8 D N 0.408 120.819 120.400 0.018 0.000 2.720 8 D HA 0.146 4.726 4.640 -0.099 0.000 0.239 8 D C -1.291 175.082 176.300 0.120 0.000 1.218 8 D CA -0.427 53.488 54.000 -0.141 0.000 0.748 8 D CB 1.547 42.168 40.800 -0.299 0.000 1.387 8 D HN 0.306 nan 8.370 nan 0.000 0.438 9 N N 0.948 119.721 118.700 0.123 0.000 2.513 9 N HA 0.095 4.776 4.740 -0.099 0.000 0.268 9 N C 1.202 176.721 175.510 0.015 0.000 1.180 9 N CA -0.085 53.026 53.050 0.101 0.000 0.948 9 N CB 0.994 39.543 38.487 0.104 0.000 1.083 9 N HN 0.461 nan 8.380 nan 0.000 0.455 10 c N 0.184 118.786 118.600 0.003 0.000 2.425 10 c HA -0.032 4.479 4.570 -0.099 0.000 0.277 10 c C 0.682 174.757 174.090 -0.024 0.000 1.280 10 c CA 0.462 56.777 56.329 -0.023 0.000 1.744 10 c CB -0.320 42.174 42.510 -0.027 0.000 1.989 10 c HN 0.619 nan 8.230 nan 0.000 0.491 11 D N -0.516 119.877 120.400 -0.012 0.000 2.846 11 D HA 0.086 4.667 4.640 -0.099 0.000 0.279 11 D C 0.730 177.029 176.300 -0.001 0.000 1.222 11 D CA -0.028 53.965 54.000 -0.012 0.000 0.769 11 D CB -0.027 40.766 40.800 -0.013 0.000 1.299 11 D HN 0.417 nan 8.370 nan 0.000 0.537 12 E N 0.509 120.712 120.200 0.003 0.000 2.279 12 E HA -0.220 4.071 4.350 -0.099 0.000 0.205 12 E C 1.718 178.326 176.600 0.013 0.000 1.028 12 E CA 1.721 58.131 56.400 0.017 0.000 0.830 12 E CB 0.244 29.952 29.700 0.012 0.000 0.736 12 E HN 0.459 nan 8.360 nan 0.000 0.478 13 G N -0.135 108.667 108.800 0.003 0.000 2.662 13 G HA2 -0.117 3.784 3.960 -0.099 0.000 0.212 13 G HA3 -0.117 3.784 3.960 -0.099 0.000 0.212 13 G C 1.437 176.340 174.900 0.004 0.000 1.141 13 G CA 0.284 45.386 45.100 0.004 0.000 0.797 13 G HN 0.108 nan 8.290 nan 0.000 0.531 14 K N 0.031 120.432 120.400 0.002 0.000 2.348 14 K HA 0.088 4.349 4.320 -0.099 0.000 0.194 14 K C -0.440 176.162 176.600 0.004 0.000 1.052 14 K CA -0.078 56.210 56.287 0.002 0.000 1.004 14 K CB 0.351 32.849 32.500 -0.003 0.000 0.873 14 K HN 0.080 nan 8.250 nan 0.000 0.523 15 D N 1.492 121.895 120.400 0.005 0.000 2.210 15 D HA 0.075 4.656 4.640 -0.099 0.000 0.249 15 D C -1.675 174.631 176.300 0.010 0.000 1.062 15 D CA -1.916 52.087 54.000 0.005 0.000 0.891 15 D CB 1.678 42.478 40.800 0.001 0.000 1.186 15 D HN 0.040 nan 8.370 nan 0.000 0.432 16 P HA 0.002 nan 4.420 nan 0.000 0.222 16 P C -0.101 177.211 177.300 0.019 0.000 1.153 16 P CA 0.451 63.562 63.100 0.018 0.000 0.798 16 P CB 0.524 32.236 31.700 0.021 0.000 0.796 17 A N 1.148 123.972 122.820 0.006 0.000 2.249 17 A HA 0.558 4.819 4.320 -0.099 0.000 0.314 17 A C -0.037 177.545 177.584 -0.004 0.000 1.290 17 A CA -0.484 51.549 52.037 -0.006 0.000 0.893 17 A CB 0.672 19.650 19.000 -0.036 0.000 1.165 17 A HN 0.058 nan 8.150 nan 0.000 0.530 18 V N 0.839 120.758 119.914 0.008 0.000 3.078 18 V HA 0.703 4.764 4.120 -0.099 0.000 0.311 18 V C -0.851 175.255 176.094 0.020 0.000 1.138 18 V CA -1.078 61.238 62.300 0.027 0.000 1.007 18 V CB 1.838 33.691 31.823 0.049 0.000 1.045 18 V HN 0.603 nan 8.190 nan 0.000 0.432 19 I N 3.554 124.149 120.570 0.041 0.000 2.359 19 I HA 0.584 4.695 4.170 -0.099 0.000 0.294 19 I C 0.923 177.096 176.117 0.095 0.000 0.987 19 I CA -0.401 60.872 61.300 -0.044 0.000 1.225 19 I CB 1.856 39.706 38.000 -0.250 0.000 1.366 19 I HN 0.793 nan 8.210 nan 0.000 0.466 20 R N 2.609 123.135 120.500 0.044 0.000 2.175 20 R HA 0.229 4.509 4.340 -0.099 0.000 0.202 20 R C 0.264 176.692 176.300 0.214 0.000 1.018 20 R CA 0.321 56.516 56.100 0.157 0.000 1.029 20 R CB 0.265 30.615 30.300 0.084 0.000 0.959 20 R HN 0.523 nan 8.270 nan 0.000 0.480 21 S N 0.003 115.678 115.700 -0.041 0.000 2.536 21 S HA 0.613 5.024 4.470 -0.099 0.000 0.271 21 S C -2.037 172.330 174.600 -0.387 0.000 1.134 21 S CA -0.618 57.561 58.200 -0.035 0.000 0.897 21 S CB 1.259 64.477 63.200 0.030 0.000 1.094 21 S HN 0.075 nan 8.310 nan 0.000 0.473 22 L N 3.785 124.780 121.223 -0.381 0.000 2.614 22 L HA 0.740 5.021 4.340 -0.099 0.000 0.264 22 L C -0.811 176.087 176.870 0.047 0.000 0.940 22 L CA 0.141 54.721 54.840 -0.433 0.000 0.903 22 L CB 1.946 43.357 42.059 -1.080 0.000 1.306 22 L HN 0.735 nan 8.230 nan 0.000 0.410 23 T N 2.663 117.219 114.554 0.003 0.000 2.876 23 T HA 0.785 5.076 4.350 -0.099 0.000 0.289 23 T C -1.362 173.151 174.700 -0.312 0.000 1.014 23 T CA -0.633 61.456 62.100 -0.018 0.000 0.986 23 T CB 1.633 70.499 68.868 -0.004 0.000 1.021 23 T HN 0.771 nan 8.240 nan 0.000 0.458 24 L N 1.969 122.763 121.223 -0.715 0.000 2.555 24 L HA 0.677 4.958 4.340 -0.099 0.000 0.264 24 L C -1.289 175.254 176.870 -0.545 0.000 0.972 24 L CA -0.278 54.102 54.840 -0.766 0.000 0.876 24 L CB 1.666 42.965 42.059 -1.268 0.000 1.216 24 L HN 0.852 nan 8.230 nan 0.000 0.415 25 E N 6.063 126.106 120.200 -0.261 0.000 2.244 25 E HA 0.678 4.969 4.350 -0.099 0.000 0.266 25 E C -2.577 173.967 176.600 -0.093 0.000 0.914 25 E CA -1.697 54.617 56.400 -0.144 0.000 0.794 25 E CB 1.664 31.317 29.700 -0.078 0.000 1.210 25 E HN 0.410 nan 8.360 nan 0.000 0.414 26 P HA 0.284 nan 4.420 nan 0.000 0.284 26 P C -1.002 176.279 177.300 -0.030 0.000 1.292 26 P CA -0.418 62.660 63.100 -0.037 0.000 0.800 26 P CB 0.875 32.568 31.700 -0.012 0.000 1.188 27 D N -0.115 120.289 120.400 0.006 0.000 2.686 27 D HA 0.351 4.932 4.640 -0.099 0.000 0.249 27 D C -2.049 174.281 176.300 0.051 0.000 1.260 27 D CA -1.887 52.140 54.000 0.045 0.000 0.910 27 D CB 0.567 41.420 40.800 0.089 0.000 1.323 27 D HN 0.200 nan 8.370 nan 0.000 0.561 28 P HA 0.295 nan 4.420 nan 0.000 0.273 28 P C -0.102 177.218 177.300 0.033 0.000 1.250 28 P CA -0.356 62.779 63.100 0.057 0.000 0.793 28 P CB 0.940 32.673 31.700 0.056 0.000 1.011 29 I N 0.155 120.745 120.570 0.032 0.000 2.395 29 I HA 0.122 4.233 4.170 -0.099 0.000 0.289 29 I C 0.177 176.300 176.117 0.011 0.000 1.023 29 I CA -0.805 60.501 61.300 0.010 0.000 1.350 29 I CB 1.220 39.224 38.000 0.007 0.000 1.409 29 I HN -0.002 nan 8.210 nan 0.000 0.507 30 V N 7.543 127.460 119.914 0.005 0.000 2.370 30 V HA 0.296 4.357 4.120 -0.099 0.000 0.279 30 V C 0.047 176.141 176.094 0.000 0.000 1.029 30 V CA -0.564 61.739 62.300 0.004 0.000 0.870 30 V CB 1.511 33.336 31.823 0.004 0.000 0.984 30 V HN 0.394 nan 8.190 nan 0.000 0.451 31 V N 7.580 127.492 119.914 -0.004 0.000 2.448 31 V HA 0.448 4.508 4.120 -0.099 0.000 0.295 31 V C -2.340 173.748 176.094 -0.009 0.000 1.025 31 V CA -1.730 60.565 62.300 -0.007 0.000 0.859 31 V CB 1.917 33.731 31.823 -0.015 0.000 0.988 31 V HN 0.751 nan 8.190 nan 0.000 0.431 32 P HA 0.740 nan 4.420 nan 0.000 0.282 32 P C 0.065 177.368 177.300 0.005 0.000 1.249 32 P CA 0.014 63.114 63.100 0.001 0.000 0.806 32 P CB 1.516 33.218 31.700 0.002 0.000 0.984 33 G N 1.001 109.807 108.800 0.010 0.000 2.321 33 G HA2 0.223 4.124 3.960 -0.099 0.000 0.296 33 G HA3 0.223 4.124 3.960 -0.099 0.000 0.296 33 G C -1.808 173.104 174.900 0.021 0.000 1.287 33 G CA -0.666 44.442 45.100 0.012 0.000 0.846 33 G HN 0.399 nan 8.290 nan 0.000 0.508 34 N N -0.610 118.103 118.700 0.022 0.000 2.472 34 N HA 0.737 5.418 4.740 -0.099 0.000 0.289 34 N C -0.104 175.426 175.510 0.034 0.000 1.156 34 N CA -0.237 52.836 53.050 0.039 0.000 0.940 34 N CB 2.044 40.550 38.487 0.031 0.000 1.200 34 N HN 1.116 nan 8.380 nan 0.000 0.511 35 V N -2.435 117.515 119.914 0.061 0.000 3.040 35 V HA 0.721 4.782 4.120 -0.099 0.000 0.312 35 V C -0.289 175.851 176.094 0.077 0.000 1.115 35 V CA -0.693 61.627 62.300 0.033 0.000 0.998 35 V CB 1.744 33.565 31.823 -0.004 0.000 1.042 35 V HN 0.547 nan 8.190 nan 0.000 0.433 36 T N 4.623 119.191 114.554 0.024 0.000 2.779 36 T HA 0.753 5.044 4.350 -0.099 0.000 0.280 36 T C -0.740 173.963 174.700 0.005 0.000 0.987 36 T CA -0.160 61.965 62.100 0.041 0.000 0.966 36 T CB 1.122 69.991 68.868 0.001 0.000 0.933 36 T HN 0.982 nan 8.240 nan 0.000 0.442 37 L N 2.236 123.506 121.223 0.078 0.000 2.388 37 L HA 0.904 5.185 4.340 -0.099 0.000 0.264 37 L C -0.785 176.093 176.870 0.014 0.000 0.998 37 L CA -0.159 54.680 54.840 -0.001 0.000 0.817 37 L CB 2.474 44.509 42.059 -0.041 0.000 1.338 37 L HN 0.601 nan 8.230 nan 0.000 0.414 38 S N 2.207 117.875 115.700 -0.053 0.000 2.536 38 S HA 0.874 5.285 4.470 -0.099 0.000 0.271 38 S C -1.934 172.606 174.600 -0.101 0.000 1.134 38 S CA -0.358 57.803 58.200 -0.064 0.000 0.897 38 S CB 1.777 64.942 63.200 -0.059 0.000 1.094 38 S HN 0.993 nan 8.310 nan 0.000 0.473 39 V N 4.595 124.445 119.914 -0.107 0.000 2.852 39 V HA 0.722 4.782 4.120 -0.099 0.000 0.300 39 V C -1.738 174.292 176.094 -0.107 0.000 1.205 39 V CA -0.293 61.920 62.300 -0.146 0.000 0.940 39 V CB 1.797 33.519 31.823 -0.170 0.000 1.047 39 V HN 0.690 nan 8.190 nan 0.000 0.429 40 V N 6.172 126.019 119.914 -0.111 0.000 2.495 40 V HA 1.004 5.065 4.120 -0.099 0.000 0.298 40 V C 0.615 176.676 176.094 -0.054 0.000 1.031 40 V CA 0.496 62.765 62.300 -0.051 0.000 0.871 40 V CB 1.493 33.300 31.823 -0.026 0.000 0.988 40 V HN 1.241 nan 8.190 nan 0.000 0.432 41 G N 2.719 111.523 108.800 0.006 0.000 2.695 41 G HA2 0.832 4.732 3.960 -0.099 0.000 0.290 41 G HA3 0.832 4.732 3.960 -0.099 0.000 0.290 41 G C -1.069 173.890 174.900 0.099 0.000 1.410 41 G CA -0.229 44.878 45.100 0.011 0.000 0.844 41 G HN 0.994 nan 8.290 nan 0.000 0.478 42 S N -1.519 114.232 115.700 0.084 0.000 2.547 42 S HA 0.795 5.205 4.470 -0.099 0.000 0.270 42 S C -1.143 173.515 174.600 0.097 0.000 1.150 42 S CA -0.725 57.554 58.200 0.133 0.000 0.850 42 S CB 2.012 65.267 63.200 0.092 0.000 1.118 42 S HN 1.104 nan 8.310 nan 0.000 0.461 43 T N 0.600 115.233 114.554 0.131 0.000 2.928 43 T HA 0.529 4.820 4.350 -0.099 0.000 0.296 43 T C 0.828 175.584 174.700 0.092 0.000 1.000 43 T CA 0.002 62.156 62.100 0.091 0.000 0.989 43 T CB 1.288 70.202 68.868 0.076 0.000 1.005 43 T HN 1.009 nan 8.240 nan 0.000 0.442 44 S N 2.769 118.507 115.700 0.063 0.000 2.561 44 S HA 0.212 4.623 4.470 -0.099 0.000 0.225 44 S C 0.765 175.400 174.600 0.058 0.000 0.977 44 S CA 0.345 58.578 58.200 0.055 0.000 0.926 44 S CB -0.627 62.597 63.200 0.040 0.000 0.769 44 S HN 0.904 nan 8.310 nan 0.000 0.533 45 V N -2.456 117.495 119.914 0.063 0.000 3.040 45 V HA 0.735 4.795 4.120 -0.099 0.000 0.312 45 V C -3.148 172.998 176.094 0.086 0.000 1.115 45 V CA -3.046 59.292 62.300 0.064 0.000 0.998 45 V CB 1.934 33.785 31.823 0.047 0.000 1.042 45 V HN -0.070 nan 8.190 nan 0.000 0.433 46 P HA 0.330 nan 4.420 nan 0.000 0.275 46 P C -0.721 176.650 177.300 0.117 0.000 1.228 46 P CA -0.179 62.993 63.100 0.120 0.000 0.786 46 P CB 0.996 32.757 31.700 0.102 0.000 0.927 47 L N 2.395 123.718 121.223 0.167 0.000 2.315 47 L HA 0.247 4.528 4.340 -0.099 0.000 0.278 47 L C 0.908 177.908 176.870 0.216 0.000 1.088 47 L CA -0.303 54.639 54.840 0.169 0.000 0.899 47 L CB 0.170 42.326 42.059 0.162 0.000 1.277 47 L HN 0.388 nan 8.230 nan 0.000 0.431 48 S N 0.625 116.410 115.700 0.141 0.000 2.651 48 S HA 0.451 4.862 4.470 -0.099 0.000 0.291 48 S C 0.020 174.691 174.600 0.120 0.000 1.141 48 S CA -0.740 57.532 58.200 0.120 0.000 1.027 48 S CB 2.045 65.292 63.200 0.079 0.000 1.043 48 S HN 0.418 nan 8.310 nan 0.000 0.530 49 S N 2.380 118.145 115.700 0.109 0.000 2.562 49 S HA 0.384 4.795 4.470 -0.099 0.000 0.281 49 S C -2.161 172.488 174.600 0.082 0.000 1.333 49 S CA -0.993 57.272 58.200 0.108 0.000 1.052 49 S CB -0.375 62.880 63.200 0.092 0.000 0.884 49 S HN 0.700 nan 8.310 nan 0.000 0.506 50 P HA 0.381 nan 4.420 nan 0.000 0.290 50 P C -1.214 176.144 177.300 0.097 0.000 1.276 50 P CA -0.567 62.593 63.100 0.100 0.000 0.808 50 P CB 0.702 32.454 31.700 0.087 0.000 0.966 51 L N 2.494 123.796 121.223 0.131 0.000 2.322 51 L HA 0.525 4.806 4.340 -0.099 0.000 0.279 51 L C 0.621 177.532 176.870 0.069 0.000 1.036 51 L CA -0.690 54.212 54.840 0.103 0.000 0.807 51 L CB 1.630 43.780 42.059 0.152 0.000 1.226 51 L HN 0.409 nan 8.230 nan 0.000 0.433 52 K N 2.057 122.466 120.400 0.015 0.000 2.378 52 K HA 0.637 4.898 4.320 -0.099 0.000 0.252 52 K C -1.759 174.820 176.600 -0.035 0.000 0.931 52 K CA -0.564 55.719 56.287 -0.006 0.000 0.794 52 K CB 2.309 34.799 32.500 -0.017 0.000 1.181 52 K HN 0.324 nan 8.250 nan 0.000 0.425 53 V N 3.974 123.876 119.914 -0.020 0.000 2.407 53 V HA 0.267 4.328 4.120 -0.099 0.000 0.291 53 V C -0.975 175.078 176.094 -0.069 0.000 1.018 53 V CA -0.824 61.456 62.300 -0.033 0.000 0.842 53 V CB 1.650 33.477 31.823 0.007 0.000 0.996 53 V HN 0.806 nan 8.190 nan 0.000 0.426 54 D N 5.174 125.522 120.400 -0.086 0.000 2.256 54 D HA 0.537 5.118 4.640 -0.099 0.000 0.240 54 D C -0.682 175.559 176.300 -0.100 0.000 1.062 54 D CA -0.152 53.779 54.000 -0.116 0.000 0.832 54 D CB 2.348 43.097 40.800 -0.085 0.000 1.135 54 D HN 0.325 nan 8.370 nan 0.000 0.484 55 L N 1.906 123.051 121.223 -0.130 0.000 2.322 55 L HA 0.490 4.771 4.340 -0.099 0.000 0.281 55 L C -0.288 176.551 176.870 -0.051 0.000 1.014 55 L CA -1.045 53.751 54.840 -0.074 0.000 0.815 55 L CB 2.221 44.245 42.059 -0.058 0.000 1.247 55 L HN -0.041 nan 8.230 nan 0.000 0.421 56 V N 4.570 124.470 119.914 -0.024 0.000 2.326 56 V HA 0.333 4.394 4.120 -0.099 0.000 0.281 56 V C -0.358 175.748 176.094 0.020 0.000 1.015 56 V CA -0.421 61.874 62.300 -0.008 0.000 0.823 56 V CB 1.919 33.731 31.823 -0.019 0.000 1.009 56 V HN 0.453 nan 8.190 nan 0.000 0.436 57 L N 5.607 126.862 121.223 0.053 0.000 2.309 57 L HA 0.704 4.985 4.340 -0.099 0.000 0.282 57 L C -0.215 176.736 176.870 0.135 0.000 1.036 57 L CA 0.462 55.361 54.840 0.098 0.000 0.806 57 L CB 1.554 43.690 42.059 0.129 0.000 1.220 57 L HN 0.659 nan 8.230 nan 0.000 0.429 58 E N 2.869 123.178 120.200 0.182 0.000 2.317 58 E HA 0.513 4.804 4.350 -0.099 0.000 0.270 58 E C -1.515 175.319 176.600 0.390 0.000 0.885 58 E CA -1.084 55.475 56.400 0.265 0.000 0.760 58 E CB 2.264 32.131 29.700 0.278 0.000 1.227 58 E HN 0.345 nan 8.360 nan 0.000 0.434 59 K N 1.585 122.184 120.400 0.332 0.000 2.345 59 K HA 0.199 4.460 4.320 -0.099 0.000 0.255 59 K C -1.127 175.473 176.600 -0.000 0.000 0.934 59 K CA -0.521 55.918 56.287 0.253 0.000 0.801 59 K CB 1.528 34.194 32.500 0.276 0.000 1.137 59 K HN 0.417 nan 8.250 nan 0.000 0.424 60 E N 2.952 122.959 120.200 -0.322 0.000 2.313 60 E HA 0.361 4.652 4.350 -0.099 0.000 0.276 60 E C -1.211 175.115 176.600 -0.456 0.000 1.031 60 E CA -0.590 55.278 56.400 -0.888 0.000 0.857 60 E CB 0.829 29.709 29.700 -1.367 0.000 1.040 60 E HN 0.347 nan 8.360 nan 0.000 0.408 61 V N 3.329 122.979 119.914 -0.440 0.000 2.653 61 V HA 0.267 4.328 4.120 -0.099 0.000 0.298 61 V C 0.094 176.034 176.094 -0.256 0.000 1.097 61 V CA -0.380 61.762 62.300 -0.264 0.000 0.908 61 V CB 1.320 33.042 31.823 -0.169 0.000 1.024 61 V HN 0.920 nan 8.190 nan 0.000 0.435 62 A N 3.217 125.902 122.820 -0.225 0.000 2.384 62 A HA 0.085 4.346 4.320 -0.099 0.000 0.290 62 A C 1.521 178.998 177.584 -0.178 0.000 1.420 62 A CA 2.327 54.254 52.037 -0.182 0.000 0.821 62 A CB -1.126 17.803 19.000 -0.118 0.000 1.034 62 A HN 2.610 nan 8.150 nan 0.000 0.384 63 G N -2.030 106.622 108.800 -0.246 0.000 2.272 63 G HA2 0.375 4.276 3.960 -0.099 0.000 0.068 63 G HA3 0.375 4.276 3.960 -0.099 0.000 0.068 63 G C -0.271 174.498 174.900 -0.218 0.000 1.073 63 G CA -0.031 44.963 45.100 -0.177 0.000 1.154 63 G HN 1.535 nan 8.290 nan 0.000 0.429 64 L N 0.334 121.489 121.223 -0.114 0.000 2.456 64 L HA 0.678 4.959 4.340 -0.099 0.000 0.246 64 L C -0.384 176.368 176.870 -0.196 0.000 1.238 64 L CA -0.642 54.187 54.840 -0.019 0.000 0.826 64 L CB 0.023 42.122 42.059 0.067 0.000 1.150 64 L HN 0.532 nan 8.230 nan 0.000 0.514 65 W N 1.697 122.986 121.300 -0.018 0.000 2.512 65 W HA 0.599 5.201 4.660 -0.098 0.000 0.335 65 W C -0.535 175.973 176.519 -0.019 0.000 1.088 65 W CA -0.217 57.122 57.345 -0.010 0.000 1.236 65 W CB 0.594 30.056 29.460 0.004 0.000 1.307 65 W HN 0.152 nan 8.180 nan 0.000 0.567 66 I N 3.277 123.937 120.570 0.150 0.000 2.362 66 I HA 0.146 4.256 4.170 -0.099 0.000 0.289 66 I C 0.106 176.267 176.117 0.074 0.000 0.994 66 I CA -1.453 59.884 61.300 0.062 0.000 1.158 66 I CB 1.312 39.285 38.000 -0.044 0.000 1.315 66 I HN 0.179 nan 8.210 nan 0.000 0.451 67 K N 7.821 128.255 120.400 0.057 0.000 2.453 67 K HA 0.109 4.370 4.320 -0.099 0.000 0.280 67 K C -0.708 175.899 176.600 0.013 0.000 1.045 67 K CA 0.349 56.663 56.287 0.046 0.000 1.059 67 K CB 0.157 32.671 32.500 0.024 0.000 0.901 67 K HN 0.380 nan 8.250 nan 0.000 0.475 68 I N 7.936 128.537 120.570 0.051 0.000 2.325 68 I HA 0.261 4.372 4.170 -0.099 0.000 0.291 68 I C -2.003 174.150 176.117 0.061 0.000 1.019 68 I CA -2.831 58.499 61.300 0.050 0.000 1.302 68 I CB 0.709 38.840 38.000 0.218 0.000 1.401 68 I HN 0.592 nan 8.210 nan 0.000 0.485 69 P HA 0.019 nan 4.420 nan 0.000 0.270 69 P C -0.288 177.052 177.300 0.067 0.000 1.223 69 P CA -0.343 62.775 63.100 0.030 0.000 0.785 69 P CB 0.545 32.249 31.700 0.006 0.000 0.923 70 c N 2.696 121.323 118.600 0.045 0.000 2.482 70 c HA 0.428 4.939 4.570 -0.099 0.000 0.378 70 c C -0.129 173.994 174.090 0.054 0.000 1.284 70 c CA 0.593 56.954 56.329 0.055 0.000 1.826 70 c CB -1.605 40.919 42.510 0.023 0.000 2.473 70 c HN 0.519 nan 8.230 nan 0.000 0.562 71 T N 5.622 120.217 114.554 0.068 0.000 3.078 71 T HA 0.290 4.581 4.350 -0.099 0.000 0.328 71 T C -0.944 173.751 174.700 -0.009 0.000 0.987 71 T CA -0.159 61.962 62.100 0.035 0.000 1.049 71 T CB 0.427 69.338 68.868 0.071 0.000 1.011 71 T HN 0.795 nan 8.240 nan 0.000 0.463 72 D N 2.790 123.115 120.400 -0.124 0.000 2.746 72 D HA -0.205 4.376 4.640 -0.099 0.000 0.241 72 D C 0.230 176.394 176.300 -0.227 0.000 1.140 72 D CA 0.996 54.781 54.000 -0.358 0.000 0.707 72 D CB -1.814 38.847 40.800 -0.231 0.000 1.034 72 D HN 1.030 nan 8.370 nan 0.000 0.423 73 Y N -3.559 116.826 120.300 0.142 0.000 4.604 73 Y HA -0.311 4.182 4.550 -0.094 0.000 0.230 73 Y C 0.726 176.731 175.900 0.176 0.000 1.066 73 Y CA 0.027 58.260 58.100 0.221 0.000 1.990 73 Y CB -1.706 36.886 38.460 0.221 0.000 1.619 73 Y HN 0.376 nan 8.280 nan 0.000 0.649 74 I N 0.718 121.420 120.570 0.219 0.000 2.466 74 I HA 0.634 4.744 4.170 -0.099 0.000 0.279 74 I C 0.634 176.843 176.117 0.154 0.000 1.033 74 I CA 0.257 61.652 61.300 0.159 0.000 1.123 74 I CB 1.348 39.405 38.000 0.095 0.000 1.237 74 I HN 0.339 nan 8.210 nan 0.000 0.460 75 G N 3.654 112.543 108.800 0.150 0.000 2.250 75 G HA2 -0.101 3.800 3.960 -0.099 0.000 0.252 75 G HA3 -0.101 3.800 3.960 -0.099 0.000 0.252 75 G C -0.881 174.066 174.900 0.079 0.000 1.325 75 G CA -0.804 44.382 45.100 0.143 0.000 1.091 75 G HN 0.323 nan 8.290 nan 0.000 0.476 76 S N 0.607 116.337 115.700 0.050 0.000 2.701 76 S HA 0.517 4.927 4.470 -0.099 0.000 0.317 76 S C 0.173 174.738 174.600 -0.059 0.000 1.149 76 S CA -0.067 58.131 58.200 -0.004 0.000 1.052 76 S CB -0.850 62.351 63.200 0.001 0.000 1.257 76 S HN 0.775 nan 8.310 nan 0.000 0.532 77 c N 1.955 120.468 118.600 -0.145 0.000 2.710 77 c HA 0.829 5.340 4.570 -0.099 0.000 0.367 77 c C 0.657 174.461 174.090 -0.477 0.000 1.315 77 c CA -0.781 55.373 56.329 -0.292 0.000 1.764 77 c CB 1.690 43.987 42.510 -0.355 0.000 2.182 77 c HN 0.559 nan 8.230 nan 0.000 0.491 78 T N 0.798 115.009 114.554 -0.572 0.000 2.900 78 T HA 0.727 5.018 4.350 -0.099 0.000 0.295 78 T C -1.517 172.796 174.700 -0.645 0.000 1.044 78 T CA -0.064 61.742 62.100 -0.490 0.000 0.995 78 T CB 0.886 69.624 68.868 -0.217 0.000 1.072 78 T HN 0.389 nan 8.240 nan 0.000 0.473 79 F N 1.210 121.124 119.950 -0.060 0.000 2.562 79 F HA 0.430 4.873 4.527 -0.141 0.000 0.319 79 F C 0.902 176.632 175.800 -0.117 0.000 1.154 79 F CA -1.018 56.934 58.000 -0.080 0.000 0.931 79 F CB 1.917 40.882 39.000 -0.058 0.000 1.198 79 F HN 0.632 nan 8.300 nan 0.000 0.444 80 E N 0.775 120.933 120.200 -0.070 0.000 2.601 80 E HA 0.107 4.398 4.350 -0.099 0.000 0.219 80 E C 0.071 176.518 176.600 -0.255 0.000 0.964 80 E CA 0.129 56.408 56.400 -0.202 0.000 1.050 80 E CB 0.486 29.998 29.700 -0.314 0.000 1.068 80 E HN 0.510 nan 8.360 nan 0.000 0.496 81 H N -0.588 118.580 119.070 0.163 0.000 2.472 81 H HA 0.103 4.601 4.556 -0.097 0.000 0.287 81 H C 0.783 176.188 175.328 0.128 0.000 1.112 81 H CA -0.437 55.682 56.048 0.119 0.000 1.021 81 H CB -0.197 29.609 29.762 0.073 0.000 1.635 81 H HN 0.145 nan 8.280 nan 0.000 0.559 82 F N 1.010 121.011 119.950 0.085 0.000 2.095 82 F HA -0.247 4.252 4.527 -0.047 0.000 0.298 82 F C 2.016 177.865 175.800 0.083 0.000 1.104 82 F CA 1.268 59.297 58.000 0.048 0.000 1.232 82 F CB -0.348 38.670 39.000 0.030 0.000 0.987 82 F HN 0.179 nan 8.300 nan 0.000 0.475 83 c N 0.317 118.996 118.600 0.132 0.000 2.453 83 c HA -0.167 4.344 4.570 -0.099 0.000 0.277 83 c C 2.530 176.618 174.090 -0.003 0.000 1.262 83 c CA 1.116 57.473 56.329 0.047 0.000 1.718 83 c CB -1.125 41.468 42.510 0.138 0.000 2.031 83 c HN 0.472 nan 8.230 nan 0.000 0.480 84 D N 0.870 121.295 120.400 0.043 0.000 2.104 84 D HA -0.119 4.462 4.640 -0.099 0.000 0.194 84 D C 2.172 178.455 176.300 -0.027 0.000 0.994 84 D CA 1.253 55.263 54.000 0.016 0.000 0.830 84 D CB -0.606 40.208 40.800 0.024 0.000 0.959 84 D HN 0.285 nan 8.370 nan 0.000 0.452 85 V N 1.162 121.045 119.914 -0.050 0.000 2.392 85 V HA -0.229 3.832 4.120 -0.099 0.000 0.249 85 V C 2.663 178.675 176.094 -0.138 0.000 1.059 85 V CA 1.106 63.351 62.300 -0.092 0.000 1.051 85 V CB -0.515 31.242 31.823 -0.110 0.000 0.658 85 V HN 0.194 nan 8.190 nan 0.000 0.455 86 L N -0.103 120.988 121.223 -0.220 0.000 1.970 86 L HA -0.207 4.073 4.340 -0.099 0.000 0.212 86 L C 2.476 179.352 176.870 0.009 0.000 1.071 86 L CA 1.926 56.636 54.840 -0.218 0.000 0.751 86 L CB -0.843 41.042 42.059 -0.291 0.000 0.889 86 L HN 0.346 nan 8.230 nan 0.000 0.432 87 D N -0.532 119.926 120.400 0.097 0.000 2.221 87 D HA -0.201 4.380 4.640 -0.099 0.000 0.204 87 D C 2.243 178.573 176.300 0.050 0.000 0.982 87 D CA 1.299 55.367 54.000 0.113 0.000 0.857 87 D CB -0.063 40.747 40.800 0.016 0.000 0.934 87 D HN 0.374 nan 8.370 nan 0.000 0.475 88 M N -0.102 119.503 119.600 0.008 0.000 2.077 88 M HA -0.117 4.304 4.480 -0.099 0.000 0.261 88 M C 1.967 178.264 176.300 -0.004 0.000 1.070 88 M CA 0.952 56.247 55.300 -0.009 0.000 1.125 88 M CB 0.043 32.627 32.600 -0.027 0.000 1.339 88 M HN -0.010 nan 8.290 nan 0.000 0.409 89 L N -0.016 121.197 121.223 -0.018 0.000 2.044 89 L HA 0.035 4.316 4.340 -0.099 0.000 0.205 89 L C 1.064 177.939 176.870 0.007 0.000 1.075 89 L CA 1.438 56.267 54.840 -0.019 0.000 0.747 89 L CB -0.774 41.257 42.059 -0.046 0.000 0.903 89 L HN 0.263 nan 8.230 nan 0.000 0.435 90 I N 0.896 121.490 120.570 0.039 0.000 2.337 90 I HA 0.226 4.337 4.170 -0.099 0.000 0.285 90 I C -2.293 173.957 176.117 0.221 0.000 1.041 90 I CA -1.793 59.571 61.300 0.107 0.000 1.199 90 I CB 1.148 39.155 38.000 0.012 0.000 1.370 90 I HN -0.129 nan 8.210 nan 0.000 0.470 91 P HA 0.085 nan 4.420 nan 0.000 0.271 91 P C -0.271 177.018 177.300 -0.018 0.000 1.216 91 P CA -0.231 62.880 63.100 0.018 0.000 0.776 91 P CB 0.428 32.130 31.700 0.004 0.000 0.881 92 T N 2.938 117.420 114.554 -0.121 0.000 2.777 92 T HA 0.161 4.452 4.350 -0.099 0.000 0.273 92 T C 1.528 176.187 174.700 -0.068 0.000 1.016 92 T CA 1.705 63.708 62.100 -0.162 0.000 1.156 92 T CB -0.761 68.018 68.868 -0.149 0.000 1.019 92 T HN 0.871 nan 8.240 nan 0.000 0.503 93 G N 2.622 111.396 108.800 -0.044 0.000 2.205 93 G HA2 -0.226 3.675 3.960 -0.099 0.000 0.261 93 G HA3 -0.226 3.675 3.960 -0.099 0.000 0.261 93 G C 0.087 174.993 174.900 0.010 0.000 0.980 93 G CA -0.104 44.988 45.100 -0.013 0.000 0.632 93 G HN 0.649 nan 8.290 nan 0.000 0.533 94 E N 1.355 121.571 120.200 0.028 0.000 2.349 94 E HA 0.462 4.753 4.350 -0.099 0.000 0.265 94 E C -1.780 174.848 176.600 0.047 0.000 1.064 94 E CA -1.710 54.710 56.400 0.033 0.000 0.886 94 E CB 0.406 30.128 29.700 0.037 0.000 1.036 94 E HN 0.215 nan 8.360 nan 0.000 0.413 95 P HA 0.041 nan 4.420 nan 0.000 0.271 95 P C -0.388 176.931 177.300 0.032 0.000 1.233 95 P CA -0.184 62.932 63.100 0.027 0.000 0.789 95 P CB 0.533 32.239 31.700 0.010 0.000 0.951 96 c N 2.449 121.066 118.600 0.029 0.000 2.459 96 c HA 0.414 4.925 4.570 -0.099 0.000 0.374 96 c C -1.673 172.425 174.090 0.013 0.000 1.241 96 c CA -0.969 55.370 56.329 0.016 0.000 2.352 96 c CB 0.176 42.706 42.510 0.034 0.000 2.490 96 c HN 0.567 nan 8.230 nan 0.000 0.583 97 P HA 0.104 nan 4.420 nan 0.000 0.272 97 P C -0.463 176.852 177.300 0.024 0.000 1.240 97 P CA 0.115 63.223 63.100 0.014 0.000 0.791 97 P CB 0.508 32.218 31.700 0.018 0.000 0.978 98 E N 1.681 121.884 120.200 0.005 0.000 2.392 98 E HA 0.096 4.387 4.350 -0.099 0.000 0.259 98 E C -1.332 175.273 176.600 0.008 0.000 1.108 98 E CA -1.403 54.990 56.400 -0.011 0.000 0.916 98 E CB 0.057 29.724 29.700 -0.055 0.000 0.989 98 E HN 0.429 nan 8.360 nan 0.000 0.432 99 P HA 0.121 nan 4.420 nan 0.000 0.261 99 P C 1.234 178.620 177.300 0.142 0.000 1.268 99 P CA 0.190 63.312 63.100 0.037 0.000 0.833 99 P CB 0.398 32.117 31.700 0.031 0.000 1.231 100 L N 0.166 121.479 121.223 0.150 0.000 2.021 100 L HA -0.214 4.067 4.340 -0.099 0.000 0.215 100 L C 2.993 179.943 176.870 0.134 0.000 1.074 100 L CA 1.800 56.746 54.840 0.175 0.000 0.760 100 L CB -0.977 41.170 42.059 0.147 0.000 0.889 100 L HN 0.000 nan 8.230 nan 0.000 0.433 101 R N -0.113 120.425 120.500 0.063 0.000 2.094 101 R HA -0.189 4.092 4.340 -0.099 0.000 0.239 101 R C 2.216 178.491 176.300 -0.042 0.000 1.137 101 R CA 2.270 58.380 56.100 0.018 0.000 0.943 101 R CB -0.434 29.864 30.300 -0.003 0.000 0.850 101 R HN 0.280 nan 8.270 nan 0.000 0.433 102 T N -0.226 114.255 114.554 -0.120 0.000 2.897 102 T HA -0.155 4.136 4.350 -0.099 0.000 0.271 102 T C 0.494 174.887 174.700 -0.511 0.000 1.084 102 T CA 1.230 63.137 62.100 -0.321 0.000 1.123 102 T CB -0.161 68.451 68.868 -0.427 0.000 0.865 102 T HN 0.346 nan 8.240 nan 0.000 0.496 103 Y N -0.226 120.085 120.300 0.019 0.000 2.531 103 Y HA 0.427 4.918 4.550 -0.098 0.000 0.249 103 Y C 1.693 177.614 175.900 0.034 0.000 1.168 103 Y CA -0.665 57.451 58.100 0.025 0.000 1.226 103 Y CB 0.121 38.601 38.460 0.033 0.000 1.177 103 Y HN 0.215 nan 8.280 nan 0.000 0.527 104 G N 0.868 109.727 108.800 0.098 0.000 2.168 104 G HA2 -0.301 3.600 3.960 -0.099 0.000 0.257 104 G HA3 -0.301 3.600 3.960 -0.099 0.000 0.257 104 G C 0.012 174.988 174.900 0.127 0.000 0.997 104 G CA 0.129 45.282 45.100 0.088 0.000 0.708 104 G HN 0.284 nan 8.290 nan 0.000 0.520 105 L N 1.724 123.051 121.223 0.174 0.000 2.349 105 L HA 0.420 4.701 4.340 -0.099 0.000 0.275 105 L C -1.020 175.978 176.870 0.213 0.000 1.115 105 L CA -1.997 52.977 54.840 0.222 0.000 0.820 105 L CB 0.702 42.913 42.059 0.253 0.000 1.135 105 L HN 0.017 nan 8.230 nan 0.000 0.445 106 P HA 0.085 nan 4.420 nan 0.000 0.276 106 P C -0.549 176.901 177.300 0.251 0.000 1.252 106 P CA -0.558 62.672 63.100 0.217 0.000 0.802 106 P CB 1.162 32.986 31.700 0.208 0.000 1.035 107 c N -0.865 117.775 118.600 0.066 0.000 2.887 107 c HA 0.637 5.148 4.570 -0.099 0.000 0.240 107 c C -0.237 173.571 174.090 -0.469 0.000 1.872 107 c CA -0.707 55.592 56.329 -0.049 0.000 1.626 107 c CB -1.954 40.460 42.510 -0.161 0.000 3.115 107 c HN 0.577 nan 8.230 nan 0.000 0.488 108 H N -1.666 117.220 119.070 -0.306 0.000 3.017 108 H HA 0.589 5.089 4.556 -0.094 0.000 0.346 108 H C -0.728 174.028 175.328 -0.952 0.000 1.286 108 H CA -0.451 55.340 56.048 -0.427 0.000 1.120 108 H CB 1.063 30.670 29.762 -0.259 0.000 1.860 108 H HN 0.371 nan 8.280 nan 0.000 0.542 109 c N 3.195 121.614 118.600 -0.302 0.000 2.405 109 c HA 0.430 4.941 4.570 -0.099 0.000 0.365 109 c C -1.745 172.255 174.090 -0.150 0.000 1.233 109 c CA -1.073 55.122 56.329 -0.224 0.000 2.230 109 c CB 0.205 42.764 42.510 0.082 0.000 2.443 109 c HN 0.560 nan 8.230 nan 0.000 0.556 110 P HA 0.339 nan 4.420 nan 0.000 0.281 110 P C -1.356 175.879 177.300 -0.109 0.000 1.249 110 P CA -0.210 62.876 63.100 -0.024 0.000 0.810 110 P CB 0.526 32.246 31.700 0.033 0.000 1.008 111 F N 1.389 121.387 119.950 0.079 0.000 2.350 111 F HA 0.272 4.756 4.527 -0.072 0.000 0.365 111 F C 1.414 177.303 175.800 0.149 0.000 1.122 111 F CA -0.514 57.540 58.000 0.091 0.000 1.139 111 F CB 0.832 39.803 39.000 -0.048 0.000 1.220 111 F HN 0.047 nan 8.300 nan 0.000 0.499 112 K N 2.438 123.038 120.400 0.334 0.000 2.518 112 K HA -0.013 4.248 4.320 -0.099 0.000 0.276 112 K C -0.002 176.796 176.600 0.331 0.000 0.974 112 K CA -0.057 56.391 56.287 0.267 0.000 0.986 112 K CB 0.359 32.971 32.500 0.186 0.000 0.901 112 K HN 0.500 nan 8.250 nan 0.000 0.497 113 E N 0.569 120.890 120.200 0.202 0.000 2.413 113 E HA 0.321 4.612 4.350 -0.099 0.000 0.263 113 E C 0.571 177.261 176.600 0.150 0.000 1.015 113 E CA 0.439 56.944 56.400 0.176 0.000 0.916 113 E CB 0.717 30.480 29.700 0.105 0.000 0.947 113 E HN 0.715 nan 8.360 nan 0.000 0.440 114 G N 1.038 109.931 108.800 0.156 0.000 2.340 114 G HA2 0.125 4.026 3.960 -0.099 0.000 0.282 114 G HA3 0.125 4.026 3.960 -0.099 0.000 0.282 114 G C -1.045 173.895 174.900 0.066 0.000 1.312 114 G CA -0.761 44.367 45.100 0.046 0.000 0.942 114 G HN 0.494 nan 8.290 nan 0.000 0.495 115 T N 0.928 115.443 114.554 -0.065 0.000 2.767 115 T HA 0.636 4.927 4.350 -0.099 0.000 0.284 115 T C -1.029 173.583 174.700 -0.148 0.000 0.973 115 T CA 0.151 62.244 62.100 -0.011 0.000 0.996 115 T CB 0.830 69.692 68.868 -0.011 0.000 0.927 115 T HN 0.409 nan 8.240 nan 0.000 0.456 116 Y N 1.515 121.819 120.300 0.007 0.000 2.377 116 Y HA 0.554 5.052 4.550 -0.086 0.000 0.339 116 Y C 0.652 176.539 175.900 -0.021 0.000 1.011 116 Y CA -0.873 57.231 58.100 0.008 0.000 1.093 116 Y CB 1.857 40.320 38.460 0.005 0.000 1.201 116 Y HN 0.678 nan 8.280 nan 0.000 0.455 117 S N 3.339 119.098 115.700 0.097 0.000 2.575 117 S HA 0.630 5.041 4.470 -0.099 0.000 0.278 117 S C -1.898 172.676 174.600 -0.043 0.000 1.139 117 S CA -0.772 57.434 58.200 0.011 0.000 0.954 117 S CB 1.576 64.762 63.200 -0.024 0.000 1.054 117 S HN 0.573 nan 8.310 nan 0.000 0.483 118 L N 3.863 125.032 121.223 -0.090 0.000 2.318 118 L HA 0.666 4.947 4.340 -0.099 0.000 0.277 118 L C -2.799 173.912 176.870 -0.265 0.000 1.008 118 L CA -1.806 52.932 54.840 -0.171 0.000 0.846 118 L CB 1.046 43.079 42.059 -0.044 0.000 1.220 118 L HN 0.463 nan 8.230 nan 0.000 0.423 119 P HA 0.043 nan 4.420 nan 0.000 0.270 119 P C -0.910 176.257 177.300 -0.223 0.000 1.227 119 P CA -0.220 62.648 63.100 -0.387 0.000 0.788 119 P CB 0.385 31.735 31.700 -0.585 0.000 0.926 120 K N 1.060 121.396 120.400 -0.108 0.000 2.504 120 K HA 0.146 4.407 4.320 -0.099 0.000 0.278 120 K C -0.272 176.325 176.600 -0.005 0.000 1.025 120 K CA 0.925 57.190 56.287 -0.036 0.000 1.093 120 K CB -0.279 32.209 32.500 -0.019 0.000 0.873 120 K HN 0.448 nan 8.250 nan 0.000 0.483 121 S N 2.476 118.197 115.700 0.036 0.000 2.546 121 S HA 0.240 4.651 4.470 -0.099 0.000 0.274 121 S C -0.960 173.636 174.600 -0.007 0.000 1.121 121 S CA -1.072 57.132 58.200 0.007 0.000 0.887 121 S CB 2.022 65.224 63.200 0.003 0.000 1.094 121 S HN 0.500 nan 8.310 nan 0.000 0.474 122 E N 0.286 120.399 120.200 -0.144 0.000 2.318 122 E HA 0.718 5.009 4.350 -0.099 0.000 0.265 122 E C -1.503 174.902 176.600 -0.324 0.000 1.069 122 E CA -0.087 56.250 56.400 -0.105 0.000 0.893 122 E CB 0.571 30.217 29.700 -0.091 0.000 1.076 122 E HN 0.465 nan 8.360 nan 0.000 0.414 123 F N 0.420 120.361 119.950 -0.015 0.000 2.641 123 F HA 0.332 4.829 4.527 -0.050 0.000 0.308 123 F C -0.975 174.816 175.800 -0.015 0.000 1.105 123 F CA -1.010 56.982 58.000 -0.014 0.000 0.964 123 F CB 1.526 40.514 39.000 -0.020 0.000 1.294 123 F HN 0.086 nan 8.300 nan 0.000 0.442 124 V N 3.832 123.852 119.914 0.177 0.000 2.348 124 V HA 0.286 4.347 4.120 -0.099 0.000 0.270 124 V C -0.386 175.767 176.094 0.099 0.000 1.037 124 V CA -0.736 61.621 62.300 0.096 0.000 0.872 124 V CB 1.107 32.963 31.823 0.054 0.000 1.002 124 V HN 0.488 nan 8.190 nan 0.000 0.464 125 V N 9.084 129.040 119.914 0.070 0.000 2.405 125 V HA 0.214 4.275 4.120 -0.099 0.000 0.264 125 V C -1.798 174.312 176.094 0.027 0.000 1.048 125 V CA -1.206 61.118 62.300 0.040 0.000 0.966 125 V CB 0.870 32.706 31.823 0.021 0.000 1.015 125 V HN 0.734 nan 8.190 nan 0.000 0.477 126 P HA 0.103 nan 4.420 nan 0.000 0.275 126 P C -0.133 177.173 177.300 0.011 0.000 1.266 126 P CA -0.489 62.622 63.100 0.019 0.000 0.793 126 P CB 0.482 32.195 31.700 0.022 0.000 1.074 127 D N 1.090 121.495 120.400 0.008 0.000 2.608 127 D HA 0.036 4.616 4.640 -0.099 0.000 0.224 127 D C 0.949 177.250 176.300 0.001 0.000 1.123 127 D CA 0.012 54.012 54.000 0.000 0.000 1.030 127 D CB -0.336 40.463 40.800 -0.000 0.000 1.093 127 D HN 0.255 nan 8.370 nan 0.000 0.497 128 L N 0.497 121.721 121.223 0.002 0.000 2.757 128 L HA -0.068 4.212 4.340 -0.099 0.000 0.243 128 L C 0.577 177.447 176.870 -0.000 0.000 1.182 128 L CA 0.156 55.002 54.840 0.010 0.000 0.851 128 L CB -0.889 41.177 42.059 0.012 0.000 0.989 128 L HN 0.127 nan 8.230 nan 0.000 0.457 129 E N 0.061 120.252 120.200 -0.015 0.000 2.287 129 E HA -0.167 4.124 4.350 -0.099 0.000 0.229 129 E C -0.611 175.954 176.600 -0.060 0.000 1.194 129 E CA 0.295 56.679 56.400 -0.028 0.000 0.704 129 E CB -1.237 28.456 29.700 -0.012 0.000 1.216 129 E HN 0.234 nan 8.360 nan 0.000 0.381 130 L N 1.029 122.199 121.223 -0.089 0.000 2.360 130 L HA 0.321 4.602 4.340 -0.099 0.000 0.276 130 L C -1.605 175.117 176.870 -0.247 0.000 1.121 130 L CA -1.410 53.330 54.840 -0.167 0.000 0.845 130 L CB 0.027 41.991 42.059 -0.158 0.000 1.143 130 L HN 0.072 nan 8.230 nan 0.000 0.452 131 P HA 0.014 nan 4.420 nan 0.000 0.266 131 P C 0.755 177.726 177.300 -0.547 0.000 1.195 131 P CA 0.121 62.912 63.100 -0.515 0.000 0.768 131 P CB 0.659 31.794 31.700 -0.942 0.000 0.838 132 S N 3.068 118.607 115.700 -0.269 0.000 2.419 132 S HA -0.114 4.297 4.470 -0.099 0.000 0.235 132 S C 1.257 175.795 174.600 -0.104 0.000 1.019 132 S CA 0.814 58.929 58.200 -0.141 0.000 0.982 132 S CB -0.614 62.571 63.200 -0.024 0.000 0.789 132 S HN 0.690 nan 8.310 nan 0.000 0.490 133 W N 0.380 121.683 121.300 0.005 0.000 3.077 133 W HA 0.194 4.793 4.660 -0.101 0.000 0.245 133 W C 1.145 177.668 176.519 0.005 0.000 1.316 133 W CA -0.184 57.160 57.345 -0.000 0.000 1.537 133 W CB -0.459 28.999 29.460 -0.003 0.000 1.131 133 W HN 0.373 nan 8.180 nan 0.000 0.695 134 L N 2.391 123.316 121.223 -0.496 0.000 2.433 134 L HA 0.119 4.400 4.340 -0.099 0.000 0.200 134 L C 2.450 179.225 176.870 -0.158 0.000 1.059 134 L CA 2.332 56.920 54.840 -0.420 0.000 0.835 134 L CB -0.927 40.581 42.059 -0.918 0.000 1.076 134 L HN -0.065 nan 8.230 nan 0.000 0.481 135 T N -1.752 112.696 114.554 -0.177 0.000 3.728 135 T HA 0.022 4.313 4.350 -0.099 0.000 0.260 135 T C 0.318 175.002 174.700 -0.027 0.000 1.177 135 T CA 0.525 62.575 62.100 -0.083 0.000 0.987 135 T CB -1.371 67.446 68.868 -0.085 0.000 1.012 135 T HN 0.329 nan 8.240 nan 0.000 0.581 136 T N 0.232 114.786 114.554 -0.001 0.000 3.041 136 T HA 0.619 4.910 4.350 -0.099 0.000 0.321 136 T C 0.309 175.033 174.700 0.040 0.000 1.184 136 T CA 0.101 62.215 62.100 0.023 0.000 1.050 136 T CB 1.535 70.417 68.868 0.023 0.000 1.159 136 T HN 0.819 nan 8.240 nan 0.000 0.469 137 G N 3.546 112.370 108.800 0.039 0.000 2.632 137 G HA2 -0.175 3.726 3.960 -0.099 0.000 0.224 137 G HA3 -0.175 3.726 3.960 -0.099 0.000 0.224 137 G C -1.003 173.941 174.900 0.072 0.000 1.341 137 G CA -0.790 44.332 45.100 0.037 0.000 0.880 137 G HN 0.776 nan 8.290 nan 0.000 0.566 138 N N 0.584 119.321 118.700 0.063 0.000 2.456 138 N HA 0.628 5.309 4.740 -0.099 0.000 0.288 138 N C -0.403 175.245 175.510 0.229 0.000 1.059 138 N CA -0.033 53.114 53.050 0.162 0.000 0.946 138 N CB 1.622 40.245 38.487 0.227 0.000 1.150 138 N HN 0.598 nan 8.380 nan 0.000 0.479 139 S N 0.797 116.688 115.700 0.318 0.000 2.600 139 S HA 0.558 4.968 4.470 -0.099 0.000 0.300 139 S C -0.372 174.454 174.600 0.376 0.000 1.087 139 S CA -0.810 57.608 58.200 0.365 0.000 0.965 139 S CB 2.439 65.776 63.200 0.229 0.000 1.089 139 S HN 0.500 nan 8.310 nan 0.000 0.496 140 R N 1.606 122.294 120.500 0.312 0.000 2.538 140 R HA 0.630 4.911 4.340 -0.099 0.000 0.292 140 R C -2.065 174.268 176.300 0.055 0.000 1.008 140 R CA -0.490 55.659 56.100 0.082 0.000 0.896 140 R CB 1.002 31.168 30.300 -0.223 0.000 1.187 140 R HN 0.608 nan 8.270 nan 0.000 0.440 141 I N 2.125 122.708 120.570 0.022 0.000 2.646 141 I HA 0.371 4.482 4.170 -0.099 0.000 0.299 141 I C -1.023 175.085 176.117 -0.016 0.000 1.036 141 I CA -0.397 60.916 61.300 0.022 0.000 1.074 141 I CB 2.078 40.106 38.000 0.047 0.000 1.258 141 I HN 0.706 nan 8.210 nan 0.000 0.430 142 E N 4.650 124.839 120.200 -0.018 0.000 2.260 142 E HA 0.594 4.885 4.350 -0.099 0.000 0.266 142 E C -1.760 174.824 176.600 -0.027 0.000 0.887 142 E CA -0.540 55.841 56.400 -0.032 0.000 0.777 142 E CB 1.279 30.950 29.700 -0.049 0.000 1.205 142 E HN 0.536 nan 8.360 nan 0.000 0.414 143 S N 2.537 118.220 115.700 -0.028 0.000 2.605 143 S HA 0.516 4.927 4.470 -0.099 0.000 0.308 143 S C -0.632 173.940 174.600 -0.046 0.000 1.113 143 S CA -0.783 57.394 58.200 -0.037 0.000 1.049 143 S CB 1.564 64.743 63.200 -0.035 0.000 1.001 143 S HN 0.251 nan 8.310 nan 0.000 0.480 144 V N 4.198 124.082 119.914 -0.049 0.000 2.407 144 V HA 0.459 4.520 4.120 -0.099 0.000 0.278 144 V C -0.212 175.846 176.094 -0.059 0.000 1.037 144 V CA -0.717 61.554 62.300 -0.049 0.000 0.900 144 V CB 1.169 32.967 31.823 -0.043 0.000 0.983 144 V HN 0.894 nan 8.190 nan 0.000 0.459 145 L N 6.221 127.405 121.223 -0.065 0.000 2.282 145 L HA 0.801 5.081 4.340 -0.099 0.000 0.288 145 L C 0.124 176.963 176.870 -0.052 0.000 1.033 145 L CA 0.693 55.486 54.840 -0.078 0.000 0.807 145 L CB 1.508 43.502 42.059 -0.107 0.000 1.209 145 L HN 0.826 nan 8.230 nan 0.000 0.423 146 S N 2.491 118.167 115.700 -0.040 0.000 2.618 146 S HA 0.795 5.205 4.470 -0.099 0.000 0.277 146 S C -0.824 173.774 174.600 -0.004 0.000 1.138 146 S CA -0.698 57.490 58.200 -0.021 0.000 0.844 146 S CB 1.637 64.825 63.200 -0.020 0.000 1.127 146 S HN 0.733 nan 8.310 nan 0.000 0.474 147 S N 0.738 116.443 115.700 0.008 0.000 2.779 147 S HA 0.584 4.995 4.470 -0.099 0.000 0.293 147 S C -0.395 174.218 174.600 0.021 0.000 1.150 147 S CA -0.200 58.014 58.200 0.024 0.000 1.057 147 S CB 0.147 63.369 63.200 0.035 0.000 1.021 147 S HN 1.535 nan 8.310 nan 0.000 0.485 148 S N 3.125 118.838 115.700 0.021 0.000 3.631 148 S HA -0.170 4.241 4.470 -0.099 0.000 0.366 148 S C 1.173 175.779 174.600 0.011 0.000 0.993 148 S CA 1.216 59.428 58.200 0.018 0.000 1.167 148 S CB -1.706 61.508 63.200 0.023 0.000 0.909 148 S HN 2.141 nan 8.310 nan 0.000 0.478 149 G N -0.967 107.836 108.800 0.005 0.000 2.184 149 G HA2 -0.319 3.582 3.960 -0.099 0.000 0.264 149 G HA3 -0.319 3.582 3.960 -0.099 0.000 0.264 149 G C -0.139 174.761 174.900 0.000 0.000 0.975 149 G CA 0.770 45.870 45.100 0.001 0.000 0.642 149 G HN 0.601 nan 8.290 nan 0.000 0.536 150 K N 0.361 120.763 120.400 0.003 0.000 2.183 150 K HA 0.583 4.844 4.320 -0.099 0.000 0.274 150 K C 0.517 177.117 176.600 -0.002 0.000 1.009 150 K CA -0.743 55.546 56.287 0.003 0.000 0.888 150 K CB 1.019 33.524 32.500 0.009 0.000 1.078 150 K HN 0.295 nan 8.250 nan 0.000 0.459 151 R N 3.452 123.950 120.500 -0.005 0.000 2.298 151 R HA 0.131 4.412 4.340 -0.099 0.000 0.310 151 R C 0.011 176.306 176.300 -0.008 0.000 1.068 151 R CA -0.058 56.036 56.100 -0.010 0.000 0.957 151 R CB 0.375 30.668 30.300 -0.012 0.000 1.003 151 R HN 0.497 nan 8.270 nan 0.000 0.454 152 L N 2.799 124.013 121.223 -0.014 0.000 2.349 152 L HA 0.404 4.685 4.340 -0.099 0.000 0.200 152 L C 0.992 177.851 176.870 -0.018 0.000 1.064 152 L CA 1.062 55.894 54.840 -0.013 0.000 0.821 152 L CB 0.244 42.291 42.059 -0.019 0.000 1.027 152 L HN 0.835 nan 8.230 nan 0.000 0.476 153 G N -2.516 106.266 108.800 -0.030 0.000 2.660 153 G HA2 0.500 4.401 3.960 -0.099 0.000 0.290 153 G HA3 0.500 4.401 3.960 -0.099 0.000 0.290 153 G C -2.156 172.725 174.900 -0.032 0.000 1.432 153 G CA -0.304 44.779 45.100 -0.028 0.000 0.807 153 G HN -0.038 nan 8.290 nan 0.000 0.485 154 c N 0.358 118.945 118.600 -0.021 0.000 2.811 154 c HA 0.783 5.293 4.570 -0.099 0.000 0.352 154 c C -1.644 172.444 174.090 -0.003 0.000 1.098 154 c CA -0.538 55.778 56.329 -0.021 0.000 1.295 154 c CB 0.050 42.547 42.510 -0.021 0.000 1.758 154 c HN 0.668 nan 8.230 nan 0.000 0.488 155 I N 4.771 125.338 120.570 -0.006 0.000 2.582 155 I HA 0.528 4.639 4.170 -0.099 0.000 0.292 155 I C -0.359 175.766 176.117 0.013 0.000 1.066 155 I CA -0.126 61.190 61.300 0.027 0.000 1.053 155 I CB 2.013 40.026 38.000 0.022 0.000 1.241 155 I HN 0.536 nan 8.210 nan 0.000 0.421 156 K N 6.529 126.944 120.400 0.023 0.000 2.274 156 K HA 0.728 4.989 4.320 -0.099 0.000 0.262 156 K C -1.155 175.446 176.600 0.002 0.000 0.961 156 K CA -0.462 55.813 56.287 -0.020 0.000 0.833 156 K CB 1.731 34.190 32.500 -0.069 0.000 1.102 156 K HN 0.446 nan 8.250 nan 0.000 0.436 157 I N 1.875 122.436 120.570 -0.014 0.000 2.608 157 I HA 0.484 4.595 4.170 -0.099 0.000 0.295 157 I C -0.708 175.381 176.117 -0.046 0.000 1.049 157 I CA -1.023 60.264 61.300 -0.023 0.000 1.063 157 I CB 2.153 40.174 38.000 0.036 0.000 1.248 157 I HN 0.588 nan 8.210 nan 0.000 0.424 158 A N 4.514 127.278 122.820 -0.093 0.000 2.356 158 A HA 0.964 5.225 4.320 -0.099 0.000 0.310 158 A C -0.802 176.822 177.584 0.067 0.000 1.075 158 A CA -0.374 51.653 52.037 -0.018 0.000 0.746 158 A CB 1.556 20.522 19.000 -0.057 0.000 1.221 158 A HN 0.883 nan 8.150 nan 0.000 0.443 159 A N 1.149 124.073 122.820 0.173 0.000 2.593 159 A HA 0.869 5.130 4.320 -0.099 0.000 0.290 159 A C -0.421 177.287 177.584 0.206 0.000 1.126 159 A CA -0.476 51.710 52.037 0.248 0.000 0.695 159 A CB 1.146 20.333 19.000 0.311 0.000 1.290 159 A HN 1.083 nan 8.150 nan 0.000 0.414 160 S N 0.174 115.985 115.700 0.185 0.000 2.472 160 S HA 0.714 5.125 4.470 -0.099 0.000 0.303 160 S C -0.484 174.176 174.600 0.100 0.000 1.099 160 S CA -0.451 57.832 58.200 0.138 0.000 1.077 160 S CB 0.873 64.146 63.200 0.123 0.000 1.031 160 S HN 0.531 nan 8.310 nan 0.000 0.487 161 L N 2.089 123.357 121.223 0.075 0.000 2.313 161 L HA 0.715 4.996 4.340 -0.099 0.000 0.268 161 L C -0.188 176.699 176.870 0.028 0.000 1.010 161 L CA -0.785 54.079 54.840 0.040 0.000 0.814 161 L CB 1.619 43.689 42.059 0.018 0.000 1.304 161 L HN 0.646 nan 8.230 nan 0.000 0.441 162 K N 0.628 121.034 120.400 0.011 0.000 2.323 162 K HA 0.159 4.420 4.320 -0.099 0.000 0.360 162 K C -0.808 175.791 176.600 -0.001 0.000 1.549 162 K CA -0.238 56.054 56.287 0.008 0.000 1.091 162 K CB 0.571 33.082 32.500 0.018 0.000 1.414 162 K HN 0.779 nan 8.250 nan 0.000 0.485 163 G N 5.343 114.136 108.800 -0.013 0.000 3.343 163 G HA2 0.183 4.084 3.960 -0.099 0.000 0.279 163 G HA3 0.183 4.084 3.960 -0.099 0.000 0.279 163 G C 0.473 175.368 174.900 -0.010 0.000 0.919 163 G CA -0.491 44.600 45.100 -0.015 0.000 1.812 163 G HN 0.671 nan 8.290 nan 0.000 0.584 164 I N 0.000 120.568 120.570 -0.003 0.000 2.984 164 I HA 0.000 4.111 4.170 -0.099 0.000 0.288 164 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 164 I CB 0.000 38.001 38.000 0.002 0.000 1.214 164 I HN 0.000 nan 8.210 nan 0.000 0.494