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 2aqr_1_B DATA FIRST_RESID 32 DATA SEQUENCE ASIEVKVQQL DPVNGNKDVG TVTITESNYG LVFTPDLQGL SEGLHGFHIH DATA SEQUENCE ENPScEPKEQ EGKLTAGLGA GGHWDPKGAK QHGYPWQDDA HLGDLPALTV DATA SEQUENCE LHDGTATNPV LAPRLKHLDD VRGHSIMIHT GGDNHSDHPA PLGGGGPRMA DATA SEQUENCE cGVIK 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.575 177.584 -0.014 0.000 1.274 32 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 32 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 33 S N 0.016 115.705 115.700 -0.018 0.000 2.615 33 S HA 0.875 5.342 4.470 -0.005 0.000 0.269 33 S C -1.110 173.471 174.600 -0.031 0.000 1.161 33 S CA -0.746 57.435 58.200 -0.031 0.000 0.817 33 S CB 1.297 64.481 63.200 -0.026 0.000 1.131 33 S HN 0.761 nan 8.310 nan 0.000 0.467 34 I N 1.092 121.636 120.570 -0.044 0.000 2.447 34 I HA 0.429 4.596 4.170 -0.005 0.000 0.287 34 I C -0.482 175.621 176.117 -0.024 0.000 1.023 34 I CA -0.287 60.993 61.300 -0.034 0.000 1.083 34 I CB 1.969 39.943 38.000 -0.043 0.000 1.245 34 I HN 0.822 nan 8.210 nan 0.000 0.434 35 E N 6.478 126.672 120.200 -0.009 0.000 2.109 35 E HA 0.429 4.776 4.350 -0.005 0.000 0.278 35 E C -1.443 175.164 176.600 0.012 0.000 0.954 35 E CA -0.568 55.834 56.400 0.004 0.000 0.779 35 E CB 1.426 31.128 29.700 0.003 0.000 1.093 35 E HN 0.346 nan 8.360 nan 0.000 0.401 36 V N 5.674 125.605 119.914 0.030 0.000 2.370 36 V HA 0.188 4.305 4.120 -0.005 0.000 0.279 36 V C 0.213 176.328 176.094 0.036 0.000 1.029 36 V CA -0.664 61.658 62.300 0.037 0.000 0.870 36 V CB 1.274 33.138 31.823 0.068 0.000 0.984 36 V HN 0.608 nan 8.190 nan 0.000 0.451 37 K N 4.429 124.841 120.400 0.019 0.000 2.312 37 K HA 0.482 4.799 4.320 -0.005 0.000 0.287 37 K C -0.958 175.650 176.600 0.014 0.000 1.062 37 K CA -0.287 56.008 56.287 0.013 0.000 0.934 37 K CB 0.980 33.481 32.500 0.003 0.000 1.027 37 K HN 0.516 nan 8.250 nan 0.000 0.478 38 V N 4.747 124.669 119.914 0.014 0.000 2.547 38 V HA 0.305 4.422 4.120 -0.005 0.000 0.299 38 V C -0.419 175.669 176.094 -0.011 0.000 1.040 38 V CA -0.741 61.564 62.300 0.009 0.000 0.913 38 V CB 1.604 33.441 31.823 0.023 0.000 0.992 38 V HN 0.832 nan 8.190 nan 0.000 0.449 39 Q N 2.166 121.953 119.800 -0.023 0.000 2.397 39 Q HA 0.434 4.771 4.340 -0.005 0.000 0.275 39 Q C -0.928 175.045 176.000 -0.045 0.000 1.090 39 Q CA -0.713 55.072 55.803 -0.031 0.000 0.809 39 Q CB 3.005 31.726 28.738 -0.028 0.000 1.362 39 Q HN 0.785 nan 8.270 nan 0.000 0.431 40 Q N 2.508 122.279 119.800 -0.047 0.000 2.304 40 Q HA 0.248 4.585 4.340 -0.005 0.000 0.260 40 Q C -1.162 174.807 176.000 -0.050 0.000 0.965 40 Q CA -0.180 55.588 55.803 -0.057 0.000 0.898 40 Q CB 0.577 29.282 28.738 -0.054 0.000 1.196 40 Q HN 0.552 nan 8.270 nan 0.000 0.402 41 L N 3.915 125.103 121.223 -0.058 0.000 2.319 41 L HA 0.303 4.640 4.340 -0.005 0.000 0.280 41 L C -0.259 176.588 176.870 -0.039 0.000 1.099 41 L CA -0.222 54.588 54.840 -0.050 0.000 0.828 41 L CB 0.712 42.734 42.059 -0.062 0.000 1.150 41 L HN 0.685 nan 8.230 nan 0.000 0.442 42 D N 5.008 125.390 120.400 -0.031 0.000 2.330 42 D HA 0.264 4.901 4.640 -0.005 0.000 0.249 42 D C -2.069 174.219 176.300 -0.020 0.000 1.306 42 D CA -1.616 52.370 54.000 -0.024 0.000 0.956 42 D CB 1.988 42.775 40.800 -0.022 0.000 1.261 42 D HN 0.108 nan 8.370 nan 0.000 0.544 43 P HA -0.076 nan 4.420 nan 0.000 0.222 43 P C 1.407 178.700 177.300 -0.012 0.000 1.147 43 P CA 0.451 63.543 63.100 -0.015 0.000 0.790 43 P CB 0.680 32.373 31.700 -0.013 0.000 0.780 44 V N -0.546 119.361 119.914 -0.011 0.000 2.300 44 V HA -0.092 4.025 4.120 -0.005 0.000 0.241 44 V C 1.289 177.377 176.094 -0.010 0.000 1.034 44 V CA 1.911 64.206 62.300 -0.009 0.000 1.021 44 V CB -1.045 30.773 31.823 -0.008 0.000 0.662 44 V HN 0.092 nan 8.190 nan 0.000 0.458 45 N N -0.355 118.339 118.700 -0.011 0.000 2.187 45 N HA 0.462 5.199 4.740 -0.005 0.000 0.212 45 N C 0.255 175.758 175.510 -0.012 0.000 1.152 45 N CA 0.611 53.654 53.050 -0.011 0.000 0.872 45 N CB 1.181 39.662 38.487 -0.010 0.000 1.025 45 N HN 0.558 nan 8.380 nan 0.000 0.514 46 G N 0.886 109.677 108.800 -0.014 0.000 2.784 46 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.686 46 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.686 46 G C -1.182 173.707 174.900 -0.018 0.000 1.156 46 G CA -1.074 44.017 45.100 -0.015 0.000 0.757 46 G HN 0.090 nan 8.290 nan 0.000 0.642 47 N N 1.241 119.929 118.700 -0.020 0.000 2.479 47 N HA 0.354 5.091 4.740 -0.005 0.000 0.257 47 N C 0.132 175.629 175.510 -0.023 0.000 1.232 47 N CA 0.234 53.270 53.050 -0.024 0.000 0.920 47 N CB 0.787 39.258 38.487 -0.026 0.000 1.105 47 N HN 0.517 nan 8.380 nan 0.000 0.444 48 K N 1.273 121.657 120.400 -0.026 0.000 2.324 48 K HA 0.284 4.601 4.320 -0.005 0.000 0.253 48 K C -0.976 175.609 176.600 -0.025 0.000 0.932 48 K CA -0.730 55.543 56.287 -0.024 0.000 0.799 48 K CB 1.784 34.270 32.500 -0.024 0.000 1.154 48 K HN 0.395 nan 8.250 nan 0.000 0.425 49 D N 1.825 122.212 120.400 -0.020 0.000 2.424 49 D HA 0.020 4.657 4.640 -0.005 0.000 0.244 49 D C 1.078 177.365 176.300 -0.022 0.000 1.134 49 D CA 0.129 54.118 54.000 -0.019 0.000 0.881 49 D CB 1.149 41.941 40.800 -0.014 0.000 1.191 49 D HN 0.323 nan 8.370 nan 0.000 0.445 50 V N -0.822 119.078 119.914 -0.024 0.000 3.398 50 V HA 0.580 4.698 4.120 -0.005 0.000 0.298 50 V C 0.742 176.823 176.094 -0.022 0.000 1.496 50 V CA 0.545 62.828 62.300 -0.029 0.000 1.044 50 V CB 0.143 31.940 31.823 -0.044 0.000 0.880 50 V HN 0.781 nan 8.190 nan 0.000 0.443 51 G N 0.964 109.756 108.800 -0.013 0.000 2.265 51 G HA2 0.354 4.311 3.960 -0.005 0.000 0.246 51 G HA3 0.354 4.311 3.960 -0.005 0.000 0.246 51 G C -0.282 174.622 174.900 0.007 0.000 1.299 51 G CA 0.439 45.536 45.100 -0.004 0.000 1.117 51 G HN 1.404 nan 8.290 nan 0.000 0.485 52 T N -3.269 111.295 114.554 0.016 0.000 2.865 52 T HA 0.783 5.130 4.350 -0.005 0.000 0.294 52 T C -1.245 173.489 174.700 0.057 0.000 1.119 52 T CA -0.342 61.778 62.100 0.033 0.000 1.007 52 T CB 2.112 70.996 68.868 0.027 0.000 1.225 52 T HN 1.587 nan 8.240 nan 0.000 0.515 53 V N 1.362 121.329 119.914 0.088 0.000 2.569 53 V HA 0.548 4.665 4.120 -0.005 0.000 0.301 53 V C -0.369 175.791 176.094 0.109 0.000 1.044 53 V CA -0.643 61.745 62.300 0.146 0.000 0.874 53 V CB 2.008 33.997 31.823 0.275 0.000 1.002 53 V HN 1.174 nan 8.190 nan 0.000 0.424 54 T N 6.458 121.059 114.554 0.078 0.000 2.795 54 T HA 0.661 5.008 4.350 -0.005 0.000 0.282 54 T C -0.211 174.463 174.700 -0.044 0.000 0.980 54 T CA -0.138 61.973 62.100 0.018 0.000 1.012 54 T CB 0.920 69.796 68.868 0.012 0.000 0.936 54 T HN 0.396 nan 8.240 nan 0.000 0.457 55 I N 3.850 124.342 120.570 -0.131 0.000 2.354 55 I HA 0.459 4.626 4.170 -0.005 0.000 0.292 55 I C 0.689 176.687 176.117 -0.198 0.000 0.989 55 I CA -0.656 60.453 61.300 -0.319 0.000 1.188 55 I CB 1.510 39.240 38.000 -0.450 0.000 1.342 55 I HN 0.675 nan 8.210 nan 0.000 0.457 56 T N 1.235 115.680 114.554 -0.183 0.000 2.887 56 T HA 0.560 4.907 4.350 -0.005 0.000 0.292 56 T C -0.614 174.036 174.700 -0.084 0.000 1.087 56 T CA -1.057 60.986 62.100 -0.094 0.000 1.009 56 T CB 1.944 70.786 68.868 -0.044 0.000 1.203 56 T HN 0.473 nan 8.240 nan 0.000 0.518 57 E N 0.714 120.889 120.200 -0.043 0.000 2.204 57 E HA 0.601 4.949 4.350 -0.005 0.000 0.276 57 E C -0.339 176.257 176.600 -0.006 0.000 0.974 57 E CA -0.890 55.492 56.400 -0.029 0.000 0.815 57 E CB 1.727 31.410 29.700 -0.027 0.000 1.119 57 E HN 0.803 nan 8.360 nan 0.000 0.393 58 S N 1.571 117.276 115.700 0.008 0.000 2.709 58 S HA 0.308 4.776 4.470 -0.005 0.000 0.302 58 S C 0.360 174.947 174.600 -0.022 0.000 1.127 58 S CA -0.917 57.305 58.200 0.037 0.000 0.905 58 S CB 1.109 64.379 63.200 0.115 0.000 1.151 58 S HN 0.416 nan 8.310 nan 0.000 0.510 59 N N -0.183 118.476 118.700 -0.069 0.000 2.571 59 N HA 0.064 4.802 4.740 -0.005 0.000 0.189 59 N C -0.366 174.760 175.510 -0.640 0.000 1.154 59 N CA 0.784 53.638 53.050 -0.327 0.000 0.907 59 N CB -0.419 37.827 38.487 -0.403 0.000 0.977 59 N HN 0.666 nan 8.380 nan 0.000 0.449 60 Y N -0.879 119.427 120.300 0.010 0.000 2.588 60 Y HA 0.432 4.979 4.550 -0.005 0.000 0.247 60 Y C 1.336 177.258 175.900 0.037 0.000 1.157 60 Y CA -0.179 57.934 58.100 0.022 0.000 1.215 60 Y CB 0.873 39.350 38.460 0.029 0.000 1.245 60 Y HN -0.035 nan 8.280 nan 0.000 0.534 61 G N -0.089 108.766 108.800 0.092 0.000 2.353 61 G HA2 -0.011 3.946 3.960 -0.005 0.000 0.424 61 G HA3 -0.011 3.946 3.960 -0.005 0.000 0.424 61 G C -1.473 173.484 174.900 0.094 0.000 1.320 61 G CA -1.300 43.855 45.100 0.093 0.000 0.995 61 G HN -0.006 nan 8.290 nan 0.000 0.580 62 L N 0.038 121.330 121.223 0.115 0.000 2.416 62 L HA 0.488 4.826 4.340 -0.005 0.000 0.272 62 L C 0.464 177.406 176.870 0.120 0.000 1.161 62 L CA -0.678 54.193 54.840 0.051 0.000 0.845 62 L CB 1.083 43.150 42.059 0.014 0.000 1.119 62 L HN 0.373 nan 8.230 nan 0.000 0.464 63 V N 3.578 123.484 119.914 -0.014 0.000 2.435 63 V HA 0.356 4.473 4.120 -0.005 0.000 0.290 63 V C -0.446 175.623 176.094 -0.042 0.000 1.030 63 V CA -0.409 61.953 62.300 0.104 0.000 0.881 63 V CB 1.523 33.399 31.823 0.087 0.000 0.983 63 V HN 0.338 nan 8.190 nan 0.000 0.445 64 F N 2.075 122.119 119.950 0.157 0.000 2.361 64 F HA 0.485 5.006 4.527 -0.009 0.000 0.364 64 F C 0.714 176.607 175.800 0.154 0.000 1.117 64 F CA -0.487 57.629 58.000 0.193 0.000 1.071 64 F CB 1.638 40.843 39.000 0.343 0.000 1.188 64 F HN 0.320 nan 8.300 nan 0.000 0.464 65 T N 5.829 120.509 114.554 0.209 0.000 2.801 65 T HA 0.333 4.681 4.350 -0.005 0.000 0.306 65 T C -2.555 172.212 174.700 0.112 0.000 1.020 65 T CA -1.419 60.761 62.100 0.133 0.000 0.948 65 T CB 1.081 69.995 68.868 0.077 0.000 0.962 65 T HN 0.220 nan 8.240 nan 0.000 0.465 66 P HA 0.442 nan 4.420 nan 0.000 0.279 66 P C -0.855 176.457 177.300 0.019 0.000 1.252 66 P CA -0.380 62.741 63.100 0.035 0.000 0.811 66 P CB 1.093 32.765 31.700 -0.048 0.000 1.035 67 D N 1.514 121.920 120.400 0.011 0.000 2.823 67 D HA 0.337 4.974 4.640 -0.005 0.000 0.255 67 D C -1.027 175.270 176.300 -0.004 0.000 1.257 67 D CA -0.111 53.892 54.000 0.005 0.000 0.803 67 D CB -0.517 40.291 40.800 0.012 0.000 1.384 67 D HN 0.169 nan 8.370 nan 0.000 0.541 68 L N 1.134 122.346 121.223 -0.018 0.000 2.303 68 L HA 0.689 5.026 4.340 -0.005 0.000 0.266 68 L C 0.055 176.907 176.870 -0.030 0.000 1.011 68 L CA -0.866 53.956 54.840 -0.029 0.000 0.818 68 L CB 1.975 44.003 42.059 -0.052 0.000 1.326 68 L HN 0.201 nan 8.230 nan 0.000 0.435 69 Q N -0.466 119.314 119.800 -0.034 0.000 2.482 69 Q HA 0.589 4.926 4.340 -0.005 0.000 0.286 69 Q C 0.067 176.043 176.000 -0.040 0.000 1.007 69 Q CA -0.399 55.385 55.803 -0.031 0.000 0.801 69 Q CB 2.047 30.773 28.738 -0.020 0.000 1.455 69 Q HN 0.772 nan 8.270 nan 0.000 0.398 70 G N 0.279 109.056 108.800 -0.039 0.000 2.157 70 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.248 70 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.248 70 G C -0.224 174.643 174.900 -0.055 0.000 0.979 70 G CA 0.352 45.426 45.100 -0.043 0.000 0.650 70 G HN 0.424 nan 8.290 nan 0.000 0.529 71 L N 1.312 122.495 121.223 -0.065 0.000 2.416 71 L HA 0.626 4.963 4.340 -0.005 0.000 0.262 71 L C 1.381 178.229 176.870 -0.036 0.000 1.093 71 L CA -0.355 54.431 54.840 -0.089 0.000 0.801 71 L CB 1.397 43.361 42.059 -0.159 0.000 1.191 71 L HN 0.368 nan 8.230 nan 0.000 0.459 72 S N -0.350 115.352 115.700 0.004 0.000 2.564 72 S HA 0.150 4.617 4.470 -0.005 0.000 0.278 72 S C -0.194 174.512 174.600 0.176 0.000 1.333 72 S CA -0.917 57.329 58.200 0.077 0.000 1.048 72 S CB 0.671 63.941 63.200 0.116 0.000 0.900 72 S HN 0.641 nan 8.310 nan 0.000 0.505 73 E N 1.694 121.931 120.200 0.063 0.000 2.422 73 E HA 0.503 4.850 4.350 -0.005 0.000 0.260 73 E C 0.622 177.240 176.600 0.030 0.000 1.108 73 E CA -0.503 55.928 56.400 0.052 0.000 0.943 73 E CB -0.039 29.661 29.700 -0.000 0.000 0.961 73 E HN 1.246 nan 8.360 nan 0.000 0.443 74 G N 0.723 109.516 108.800 -0.011 0.000 2.343 74 G HA2 -0.043 3.914 3.960 -0.005 0.000 0.562 74 G HA3 -0.043 3.914 3.960 -0.005 0.000 0.562 74 G C -1.100 173.679 174.900 -0.201 0.000 1.269 74 G CA -0.639 44.384 45.100 -0.128 0.000 1.011 74 G HN 0.522 nan 8.290 nan 0.000 0.498 75 L N 1.345 122.420 121.223 -0.246 0.000 2.312 75 L HA 0.572 4.910 4.340 -0.005 0.000 0.281 75 L C 0.083 176.744 176.870 -0.348 0.000 1.070 75 L CA -0.816 53.917 54.840 -0.178 0.000 0.805 75 L CB 1.264 43.276 42.059 -0.077 0.000 1.174 75 L HN 0.553 nan 8.230 nan 0.000 0.434 76 H N 1.776 120.837 119.070 -0.015 0.000 2.600 76 H HA 0.254 4.807 4.556 -0.004 0.000 0.357 76 H C 0.040 175.374 175.328 0.011 0.000 1.106 76 H CA -0.711 55.338 56.048 0.001 0.000 1.193 76 H CB 2.069 31.822 29.762 -0.016 0.000 1.594 76 H HN 0.745 nan 8.280 nan 0.000 0.526 77 G N 1.683 110.572 108.800 0.147 0.000 2.353 77 G HA2 0.136 4.093 3.960 -0.005 0.000 0.239 77 G HA3 0.136 4.093 3.960 -0.005 0.000 0.239 77 G C -0.930 173.952 174.900 -0.030 0.000 1.295 77 G CA 0.208 45.311 45.100 0.005 0.000 0.884 77 G HN 0.371 nan 8.290 nan 0.000 0.537 78 F N 3.092 122.704 119.950 -0.563 0.000 2.745 78 F HA 0.491 5.020 4.527 0.003 0.000 0.343 78 F C -0.538 174.953 175.800 -0.515 0.000 1.196 78 F CA -1.150 56.606 58.000 -0.407 0.000 1.021 78 F CB 1.023 39.920 39.000 -0.171 0.000 1.297 78 F HN 0.661 nan 8.300 nan 0.000 0.486 79 H N 4.777 123.772 119.070 -0.125 0.000 2.985 79 H HA 0.614 5.169 4.556 -0.002 0.000 0.360 79 H C -0.968 174.258 175.328 -0.169 0.000 1.221 79 H CA -1.232 54.671 56.048 -0.242 0.000 1.121 79 H CB 1.824 31.358 29.762 -0.381 0.000 1.854 79 H HN 0.219 nan 8.280 nan 0.000 0.551 80 I N 2.436 122.996 120.570 -0.017 0.000 2.342 80 I HA 0.134 4.301 4.170 -0.005 0.000 0.291 80 I C 0.373 176.579 176.117 0.148 0.000 1.010 80 I CA 0.100 61.425 61.300 0.041 0.000 1.308 80 I CB 0.144 38.176 38.000 0.053 0.000 1.400 80 I HN 0.603 nan 8.210 nan 0.000 0.488 81 H N 4.581 123.662 119.070 0.018 0.000 2.525 81 H HA 0.162 4.716 4.556 -0.004 0.000 0.340 81 H C 0.769 176.145 175.328 0.081 0.000 1.168 81 H CA -0.506 55.592 56.048 0.083 0.000 1.247 81 H CB 2.151 31.964 29.762 0.086 0.000 1.568 81 H HN 0.586 nan 8.280 nan 0.000 0.536 82 E N 1.541 121.878 120.200 0.229 0.000 2.058 82 E HA -0.144 4.204 4.350 -0.005 0.000 0.194 82 E C -0.281 176.474 176.600 0.258 0.000 0.997 82 E CA 0.902 57.458 56.400 0.261 0.000 0.801 82 E CB 0.084 29.932 29.700 0.246 0.000 0.746 82 E HN 0.386 nan 8.360 nan 0.000 0.450 83 N N 2.037 120.837 118.700 0.166 0.000 2.498 83 N HA 0.164 4.901 4.740 -0.005 0.000 0.287 83 N C -2.299 173.231 175.510 0.034 0.000 1.097 83 N CA -2.140 50.960 53.050 0.083 0.000 0.973 83 N CB 1.195 39.721 38.487 0.064 0.000 1.153 83 N HN 0.088 nan 8.380 nan 0.000 0.472 84 P HA 0.093 nan 4.420 nan 0.000 0.218 84 P C -0.739 176.541 177.300 -0.032 0.000 1.793 84 P CA 0.094 63.161 63.100 -0.055 0.000 0.941 84 P CB 0.031 31.666 31.700 -0.109 0.000 1.919 85 S N -0.050 115.642 115.700 -0.015 0.000 2.533 85 S HA 0.377 4.845 4.470 -0.005 0.000 0.271 85 S C 0.112 174.698 174.600 -0.022 0.000 1.143 85 S CA -0.404 57.786 58.200 -0.017 0.000 0.891 85 S CB 0.829 64.023 63.200 -0.009 0.000 1.105 85 S HN 0.207 nan 8.310 nan 0.000 0.468 86 c N 2.787 121.369 118.600 -0.031 0.000 3.243 86 c HA 0.430 4.997 4.570 -0.005 0.000 0.286 86 c C 0.518 174.585 174.090 -0.039 0.000 1.373 86 c CA -0.457 55.844 56.329 -0.046 0.000 1.749 86 c CB -1.029 41.451 42.510 -0.049 0.000 2.313 86 c HN 0.722 nan 8.230 nan 0.000 0.644 87 E N 3.056 123.240 120.200 -0.026 0.000 2.392 87 E HA 0.236 4.583 4.350 -0.005 0.000 0.259 87 E C -2.151 174.439 176.600 -0.018 0.000 1.108 87 E CA -1.412 54.975 56.400 -0.021 0.000 0.916 87 E CB 0.308 29.999 29.700 -0.015 0.000 0.989 87 E HN 0.261 nan 8.360 nan 0.000 0.432 88 P HA 0.290 nan 4.420 nan 0.000 0.278 88 P C -0.817 176.481 177.300 -0.004 0.000 1.266 88 P CA -0.415 62.678 63.100 -0.011 0.000 0.807 88 P CB 1.314 33.008 31.700 -0.012 0.000 1.094 89 K N 0.111 120.511 120.400 0.001 0.000 2.502 89 K HA 0.289 4.606 4.320 -0.005 0.000 0.257 89 K C -0.491 176.112 176.600 0.005 0.000 0.938 89 K CA -0.734 55.556 56.287 0.005 0.000 0.819 89 K CB 1.782 34.288 32.500 0.010 0.000 1.333 89 K HN 0.371 nan 8.250 nan 0.000 0.434 90 E N 2.398 122.601 120.200 0.005 0.000 2.290 90 E HA 0.029 4.376 4.350 -0.005 0.000 0.277 90 E C -0.850 175.754 176.600 0.006 0.000 1.035 90 E CA 0.247 56.650 56.400 0.004 0.000 0.873 90 E CB 1.368 31.070 29.700 0.003 0.000 1.029 90 E HN 0.383 nan 8.360 nan 0.000 0.419 91 Q N 2.728 122.532 119.800 0.006 0.000 2.295 91 Q HA 0.081 4.418 4.340 -0.005 0.000 0.259 91 Q C -0.967 175.036 176.000 0.006 0.000 0.966 91 Q CA -0.325 55.482 55.803 0.007 0.000 0.763 91 Q CB 0.785 29.529 28.738 0.010 0.000 1.283 91 Q HN 0.320 nan 8.270 nan 0.000 0.445 92 E N 2.223 122.426 120.200 0.005 0.000 2.476 92 E HA -0.260 4.088 4.350 -0.005 0.000 0.251 92 E C 0.482 177.084 176.600 0.003 0.000 1.130 92 E CA 1.272 57.674 56.400 0.004 0.000 0.736 92 E CB -1.738 27.965 29.700 0.004 0.000 1.298 92 E HN 1.185 nan 8.360 nan 0.000 0.400 93 G N 0.085 108.887 108.800 0.003 0.000 2.184 93 G HA2 -0.393 3.564 3.960 -0.005 0.000 0.264 93 G HA3 -0.393 3.564 3.960 -0.005 0.000 0.264 93 G C 0.207 175.108 174.900 0.002 0.000 0.975 93 G CA 0.932 46.033 45.100 0.002 0.000 0.642 93 G HN 0.404 nan 8.290 nan 0.000 0.536 94 K N 0.227 120.629 120.400 0.003 0.000 2.274 94 K HA 0.618 4.936 4.320 -0.005 0.000 0.262 94 K C -0.205 176.396 176.600 0.002 0.000 0.961 94 K CA -1.190 55.099 56.287 0.003 0.000 0.833 94 K CB 0.880 33.382 32.500 0.004 0.000 1.102 94 K HN 0.116 nan 8.250 nan 0.000 0.436 95 L N 4.810 126.033 121.223 0.001 0.000 2.454 95 L HA 0.169 4.506 4.340 -0.005 0.000 0.284 95 L C -0.881 175.988 176.870 -0.001 0.000 1.139 95 L CA 0.714 55.553 54.840 -0.001 0.000 0.911 95 L CB 0.176 42.234 42.059 -0.003 0.000 1.262 95 L HN 0.580 nan 8.230 nan 0.000 0.453 96 T N 4.942 119.497 114.554 0.001 0.000 2.743 96 T HA 0.562 4.909 4.350 -0.005 0.000 0.293 96 T C 0.463 175.160 174.700 -0.005 0.000 0.945 96 T CA -0.196 61.905 62.100 0.002 0.000 1.030 96 T CB 0.942 69.815 68.868 0.009 0.000 0.912 96 T HN 0.818 nan 8.240 nan 0.000 0.483 97 A N 2.593 125.406 122.820 -0.011 0.000 2.567 97 A HA 0.465 4.782 4.320 -0.005 0.000 0.240 97 A C 1.683 179.245 177.584 -0.036 0.000 1.053 97 A CA 0.315 52.337 52.037 -0.025 0.000 0.755 97 A CB -0.894 18.087 19.000 -0.031 0.000 0.978 97 A HN 1.656 nan 8.150 nan 0.000 0.507 98 G N 1.414 110.186 108.800 -0.047 0.000 2.186 98 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.266 98 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.266 98 G C 0.754 175.631 174.900 -0.038 0.000 0.982 98 G CA 0.688 45.748 45.100 -0.067 0.000 0.670 98 G HN 0.829 nan 8.290 nan 0.000 0.533 99 L N 0.232 121.451 121.223 -0.007 0.000 2.265 99 L HA 0.026 4.363 4.340 -0.005 0.000 0.215 99 L C 2.964 179.851 176.870 0.029 0.000 1.117 99 L CA 1.296 56.149 54.840 0.023 0.000 0.782 99 L CB -0.667 41.406 42.059 0.023 0.000 0.914 99 L HN 0.374 nan 8.230 nan 0.000 0.441 100 G N -0.218 108.589 108.800 0.012 0.000 2.498 100 G HA2 -0.183 3.775 3.960 -0.005 0.000 0.219 100 G HA3 -0.183 3.775 3.960 -0.005 0.000 0.219 100 G C 1.634 176.552 174.900 0.030 0.000 1.119 100 G CA 0.712 45.821 45.100 0.016 0.000 0.766 100 G HN 0.473 nan 8.290 nan 0.000 0.552 101 A N -0.307 122.531 122.820 0.031 0.000 2.167 101 A HA 0.500 4.817 4.320 -0.005 0.000 0.214 101 A C 1.763 179.443 177.584 0.161 0.000 1.151 101 A CA 1.386 53.462 52.037 0.066 0.000 0.735 101 A CB -0.548 18.447 19.000 -0.008 0.000 0.802 101 A HN 1.708 nan 8.150 nan 0.000 0.467 102 G N -1.835 107.055 108.800 0.149 0.000 2.642 102 G HA2 0.191 4.148 3.960 -0.005 0.000 0.231 102 G HA3 0.191 4.148 3.960 -0.005 0.000 0.231 102 G C 0.542 175.596 174.900 0.257 0.000 1.338 102 G CA -0.236 44.960 45.100 0.159 0.000 0.883 102 G HN 1.378 nan 8.290 nan 0.000 0.570 103 G N -2.028 106.847 108.800 0.125 0.000 2.525 103 G HA2 0.582 4.539 3.960 -0.005 0.000 0.287 103 G HA3 0.582 4.539 3.960 -0.005 0.000 0.287 103 G C 0.069 174.862 174.900 -0.178 0.000 1.350 103 G CA -0.085 45.020 45.100 0.007 0.000 1.039 103 G HN 0.898 nan 8.290 nan 0.000 0.513 104 H N -1.101 117.605 119.070 -0.607 0.000 2.928 104 H HA -0.006 4.548 4.556 -0.004 0.000 0.338 104 H C -0.391 174.733 175.328 -0.339 0.000 1.047 104 H CA -0.649 54.993 56.048 -0.676 0.000 1.435 104 H CB 0.904 30.209 29.762 -0.761 0.000 1.428 104 H HN 0.450 nan 8.280 nan 0.000 0.590 105 W N 4.634 125.789 121.300 -0.243 0.000 2.417 105 W HA -0.036 4.621 4.660 -0.004 0.000 0.332 105 W C -0.249 176.186 176.519 -0.141 0.000 1.413 105 W CA -0.266 56.964 57.345 -0.191 0.000 1.299 105 W CB -0.042 29.261 29.460 -0.262 0.000 1.304 105 W HN 0.565 nan 8.180 nan 0.000 0.565 106 D N 8.103 128.337 120.400 -0.278 0.000 2.849 106 D HA 0.208 4.846 4.640 -0.005 0.000 0.314 106 D C -1.241 174.865 176.300 -0.322 0.000 1.210 106 D CA -1.299 52.529 54.000 -0.286 0.000 0.756 106 D CB 0.743 41.488 40.800 -0.092 0.000 1.222 106 D HN 0.175 nan 8.370 nan 0.000 0.521 107 P HA -0.114 nan 4.420 nan 0.000 0.225 107 P C 0.594 177.772 177.300 -0.204 0.000 1.148 107 P CA 0.675 63.564 63.100 -0.351 0.000 0.779 107 P CB 0.414 31.814 31.700 -0.500 0.000 0.780 108 K N -0.900 119.370 120.400 -0.216 0.000 2.372 108 K HA 0.260 4.577 4.320 -0.005 0.000 0.200 108 K C 0.857 177.408 176.600 -0.083 0.000 1.022 108 K CA 0.367 56.578 56.287 -0.126 0.000 1.125 108 K CB 0.022 32.445 32.500 -0.128 0.000 0.855 108 K HN 0.074 nan 8.250 nan 0.000 0.524 109 G N 1.880 110.634 108.800 -0.076 0.000 2.338 109 G HA2 -0.325 3.632 3.960 -0.005 0.000 0.296 109 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.296 109 G C 0.760 175.645 174.900 -0.027 0.000 1.040 109 G CA 0.370 45.448 45.100 -0.036 0.000 1.004 109 G HN 0.387 nan 8.290 nan 0.000 0.509 110 A N 0.216 123.022 122.820 -0.023 0.000 1.968 110 A HA 0.286 4.604 4.320 -0.005 0.000 0.217 110 A C 2.059 179.621 177.584 -0.036 0.000 1.169 110 A CA 1.939 53.948 52.037 -0.047 0.000 0.638 110 A CB -0.192 18.755 19.000 -0.089 0.000 0.812 110 A HN 1.279 nan 8.150 nan 0.000 0.446 111 K N -0.977 119.444 120.400 0.036 0.000 3.160 111 K HA -0.197 4.120 4.320 -0.005 0.000 0.280 111 K C -0.191 176.407 176.600 -0.003 0.000 1.154 111 K CA 1.551 57.871 56.287 0.055 0.000 0.822 111 K CB -2.572 29.934 32.500 0.010 0.000 1.239 111 K HN 1.037 nan 8.250 nan 0.000 0.489 112 Q N -1.641 118.044 119.800 -0.193 0.000 2.426 112 Q HA 0.459 4.796 4.340 -0.005 0.000 0.278 112 Q C -1.069 174.442 176.000 -0.815 0.000 1.007 112 Q CA -1.133 54.475 55.803 -0.325 0.000 0.850 112 Q CB 1.371 29.995 28.738 -0.189 0.000 1.427 112 Q HN 0.184 nan 8.270 nan 0.000 0.391 113 H N 0.334 119.027 119.070 -0.628 0.000 2.548 113 H HA 0.758 5.310 4.556 -0.005 0.000 0.331 113 H C -0.292 174.839 175.328 -0.328 0.000 1.093 113 H CA 1.308 57.048 56.048 -0.512 0.000 1.367 113 H CB 1.400 31.043 29.762 -0.199 0.000 1.455 113 H HN 0.893 nan 8.280 nan 0.000 0.519 114 G N 2.650 110.947 108.800 -0.839 0.000 2.846 114 G HA2 0.191 4.148 3.960 -0.005 0.000 0.299 114 G HA3 0.191 4.148 3.960 -0.005 0.000 0.299 114 G C -1.511 172.967 174.900 -0.703 0.000 1.242 114 G CA -0.754 43.961 45.100 -0.642 0.000 0.800 114 G HN 0.485 nan 8.290 nan 0.000 0.538 115 Y N 0.414 120.374 120.300 -0.567 0.000 2.298 115 Y HA 0.350 4.897 4.550 -0.006 0.000 0.329 115 Y C -1.202 174.114 175.900 -0.974 0.000 1.293 115 Y CA -1.416 56.026 58.100 -1.097 0.000 1.388 115 Y CB 1.226 38.813 38.460 -1.456 0.000 1.309 115 Y HN 0.193 nan 8.280 nan 0.000 0.544 116 P HA -0.120 nan 4.420 nan 0.000 0.221 116 P C 0.054 177.243 177.300 -0.185 0.000 1.150 116 P CA 1.473 64.318 63.100 -0.425 0.000 0.800 116 P CB -0.017 31.525 31.700 -0.264 0.000 0.787 117 W N -1.006 120.289 121.300 -0.008 0.000 3.223 117 W HA 0.401 5.057 4.660 -0.007 0.000 0.389 117 W C 0.118 176.631 176.519 -0.011 0.000 1.118 117 W CA -0.557 56.779 57.345 -0.014 0.000 1.902 117 W CB -1.078 28.354 29.460 -0.047 0.000 1.094 117 W HN -0.126 nan 8.180 nan 0.000 0.666 118 Q N 1.882 121.637 119.800 -0.074 0.000 2.340 118 Q HA 0.085 4.423 4.340 -0.005 0.000 0.259 118 Q C 0.647 176.625 176.000 -0.036 0.000 0.964 118 Q CA -0.264 55.528 55.803 -0.019 0.000 0.900 118 Q CB 1.171 29.875 28.738 -0.056 0.000 1.228 118 Q HN 0.045 nan 8.270 nan 0.000 0.449 119 D N 2.532 122.931 120.400 -0.002 0.000 2.219 119 D HA -0.128 4.509 4.640 -0.005 0.000 0.205 119 D C 0.129 176.399 176.300 -0.050 0.000 0.970 119 D CA 1.090 55.078 54.000 -0.020 0.000 0.851 119 D CB 0.326 41.125 40.800 -0.001 0.000 0.943 119 D HN 0.655 nan 8.370 nan 0.000 0.488 120 D N -0.084 120.282 120.400 -0.056 0.000 2.722 120 D HA 0.335 4.972 4.640 -0.005 0.000 0.239 120 D C -0.114 176.110 176.300 -0.127 0.000 1.249 120 D CA -0.420 53.535 54.000 -0.076 0.000 0.830 120 D CB -0.033 40.733 40.800 -0.056 0.000 1.025 120 D HN -0.037 nan 8.370 nan 0.000 0.486 121 A N -0.114 122.612 122.820 -0.157 0.000 2.386 121 A HA 0.535 4.852 4.320 -0.005 0.000 0.308 121 A C -0.611 176.856 177.584 -0.195 0.000 1.128 121 A CA -0.926 50.956 52.037 -0.258 0.000 0.789 121 A CB 0.489 19.316 19.000 -0.289 0.000 1.325 121 A HN 0.362 nan 8.150 nan 0.000 0.437 122 H N 0.268 119.268 119.070 -0.117 0.000 3.094 122 H HA 0.001 4.554 4.556 -0.005 0.000 0.320 122 H C 1.023 176.261 175.328 -0.149 0.000 1.000 122 H CA 0.040 56.022 56.048 -0.110 0.000 1.413 122 H CB 0.482 30.247 29.762 0.004 0.000 1.405 122 H HN 0.545 nan 8.280 nan 0.000 0.586 123 L N 3.516 124.664 121.223 -0.125 0.000 2.191 123 L HA -0.023 4.314 4.340 -0.005 0.000 0.212 123 L C 2.242 179.095 176.870 -0.029 0.000 1.103 123 L CA 1.822 56.541 54.840 -0.202 0.000 0.769 123 L CB -0.506 41.218 42.059 -0.558 0.000 0.908 123 L HN 0.829 nan 8.230 nan 0.000 0.438 124 G N -1.560 107.280 108.800 0.067 0.000 2.848 124 G HA2 -0.090 3.867 3.960 -0.005 0.000 0.208 124 G HA3 -0.090 3.867 3.960 -0.005 0.000 0.208 124 G C -0.001 174.937 174.900 0.063 0.000 1.152 124 G CA -0.154 45.056 45.100 0.184 0.000 0.789 124 G HN 0.310 nan 8.290 nan 0.000 0.531 125 D N 1.074 121.508 120.400 0.057 0.000 2.344 125 D HA 0.311 4.949 4.640 -0.005 0.000 0.253 125 D C 0.576 176.885 176.300 0.015 0.000 1.255 125 D CA 0.264 54.307 54.000 0.072 0.000 0.894 125 D CB 1.292 42.059 40.800 -0.055 0.000 1.067 125 D HN 0.121 nan 8.370 nan 0.000 0.492 126 L N 3.176 124.416 121.223 0.028 0.000 2.365 126 L HA 0.498 4.836 4.340 -0.005 0.000 0.267 126 L C -2.127 174.837 176.870 0.156 0.000 1.033 126 L CA -2.260 52.552 54.840 -0.047 0.000 0.802 126 L CB 0.839 42.669 42.059 -0.382 0.000 1.267 126 L HN 0.023 nan 8.230 nan 0.000 0.457 127 P HA 0.082 nan 4.420 nan 0.000 0.272 127 P C -0.831 176.665 177.300 0.327 0.000 1.223 127 P CA -0.241 63.031 63.100 0.286 0.000 0.784 127 P CB 0.605 32.472 31.700 0.279 0.000 0.923 128 A N 2.635 125.633 122.820 0.296 0.000 2.445 128 A HA 0.240 4.558 4.320 -0.005 0.000 0.242 128 A C -0.176 177.457 177.584 0.081 0.000 1.075 128 A CA -0.040 52.100 52.037 0.171 0.000 0.777 128 A CB -0.500 18.565 19.000 0.109 0.000 1.013 128 A HN 0.594 nan 8.150 nan 0.000 0.493 129 L N 1.743 122.945 121.223 -0.036 0.000 2.326 129 L HA 0.467 4.804 4.340 -0.005 0.000 0.278 129 L C 0.252 177.098 176.870 -0.039 0.000 1.092 129 L CA 0.507 55.236 54.840 -0.185 0.000 0.810 129 L CB 1.385 43.172 42.059 -0.453 0.000 1.153 129 L HN 0.646 nan 8.230 nan 0.000 0.439 130 T N 4.672 119.206 114.554 -0.033 0.000 2.749 130 T HA 0.469 4.816 4.350 -0.005 0.000 0.287 130 T C -0.526 174.187 174.700 0.022 0.000 0.970 130 T CA -0.325 61.782 62.100 0.010 0.000 0.980 130 T CB 0.915 69.793 68.868 0.017 0.000 0.924 130 T HN 0.347 nan 8.240 nan 0.000 0.456 131 V N 5.885 125.841 119.914 0.069 0.000 2.370 131 V HA 0.378 4.495 4.120 -0.005 0.000 0.283 131 V C 0.446 176.572 176.094 0.054 0.000 1.023 131 V CA -0.842 61.499 62.300 0.069 0.000 0.857 131 V CB 1.040 32.948 31.823 0.142 0.000 0.985 131 V HN 0.763 nan 8.190 nan 0.000 0.443 132 L N 2.724 123.972 121.223 0.041 0.000 2.475 132 L HA 0.236 4.574 4.340 -0.005 0.000 0.250 132 L C 1.906 178.818 176.870 0.070 0.000 1.224 132 L CA -0.303 54.573 54.840 0.060 0.000 0.821 132 L CB 0.025 42.118 42.059 0.056 0.000 1.141 132 L HN 0.735 nan 8.230 nan 0.000 0.494 133 H N 0.750 119.828 119.070 0.013 0.000 2.390 133 H HA -0.199 4.354 4.556 -0.004 0.000 0.298 133 H C 1.404 176.739 175.328 0.012 0.000 1.106 133 H CA 2.160 58.215 56.048 0.012 0.000 1.297 133 H CB 0.066 29.833 29.762 0.008 0.000 1.375 133 H HN 0.739 nan 8.280 nan 0.000 0.509 134 D N -1.137 119.291 120.400 0.046 0.000 2.336 134 D HA 0.075 4.712 4.640 -0.005 0.000 0.229 134 D C 1.560 177.841 176.300 -0.033 0.000 1.061 134 D CA 0.693 54.692 54.000 -0.002 0.000 0.875 134 D CB -0.647 40.180 40.800 0.045 0.000 0.904 134 D HN 0.551 nan 8.370 nan 0.000 0.525 135 G N 0.050 108.825 108.800 -0.042 0.000 2.159 135 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.256 135 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.256 135 G C 0.429 175.315 174.900 -0.022 0.000 0.977 135 G CA 0.656 45.735 45.100 -0.035 0.000 0.652 135 G HN 0.812 nan 8.290 nan 0.000 0.531 136 T N -2.156 112.393 114.554 -0.008 0.000 2.943 136 T HA 0.866 5.213 4.350 -0.005 0.000 0.284 136 T C -0.137 174.558 174.700 -0.008 0.000 1.015 136 T CA 0.218 62.312 62.100 -0.010 0.000 1.042 136 T CB 2.482 71.350 68.868 -0.001 0.000 1.055 136 T HN 1.801 nan 8.240 nan 0.000 0.500 137 A N 1.388 124.196 122.820 -0.020 0.000 2.385 137 A HA 0.673 4.990 4.320 -0.005 0.000 0.290 137 A C 0.599 178.169 177.584 -0.022 0.000 1.094 137 A CA -0.430 51.589 52.037 -0.029 0.000 0.729 137 A CB 1.072 20.032 19.000 -0.067 0.000 1.194 137 A HN 1.215 nan 8.150 nan 0.000 0.442 138 T N -1.633 112.916 114.554 -0.008 0.000 3.130 138 T HA 0.187 4.534 4.350 -0.005 0.000 0.288 138 T C 0.230 174.940 174.700 0.015 0.000 0.936 138 T CA -0.059 62.044 62.100 0.005 0.000 0.897 138 T CB -0.451 68.424 68.868 0.010 0.000 1.178 138 T HN 0.582 nan 8.240 nan 0.000 0.543 139 N N 3.793 122.500 118.700 0.011 0.000 2.420 139 N HA 0.202 4.940 4.740 -0.005 0.000 0.262 139 N C -2.523 173.013 175.510 0.045 0.000 1.144 139 N CA -1.181 51.886 53.050 0.027 0.000 0.952 139 N CB 1.279 39.781 38.487 0.025 0.000 1.081 139 N HN 0.229 nan 8.380 nan 0.000 0.480 140 P HA 0.087 nan 4.420 nan 0.000 0.274 140 P C -0.675 176.712 177.300 0.146 0.000 1.231 140 P CA -0.303 62.867 63.100 0.117 0.000 0.790 140 P CB 1.317 33.081 31.700 0.106 0.000 0.951 141 V N -0.084 119.966 119.914 0.227 0.000 3.007 141 V HA 0.629 4.746 4.120 -0.005 0.000 0.311 141 V C -0.841 175.450 176.094 0.328 0.000 1.120 141 V CA -1.244 61.206 62.300 0.250 0.000 0.980 141 V CB 1.791 33.766 31.823 0.253 0.000 1.033 141 V HN 0.422 nan 8.190 nan 0.000 0.429 142 L N 3.229 124.621 121.223 0.282 0.000 2.317 142 L HA 0.939 5.276 4.340 -0.005 0.000 0.281 142 L C 0.292 177.344 176.870 0.304 0.000 1.024 142 L CA -0.193 54.826 54.840 0.298 0.000 0.810 142 L CB 1.541 43.733 42.059 0.220 0.000 1.240 142 L HN 1.145 nan 8.230 nan 0.000 0.427 143 A N 6.731 129.755 122.820 0.339 0.000 2.511 143 A HA 0.552 4.869 4.320 -0.005 0.000 0.340 143 A C -1.888 175.839 177.584 0.239 0.000 1.396 143 A CA -1.180 51.021 52.037 0.272 0.000 0.887 143 A CB -0.020 19.178 19.000 0.330 0.000 1.145 143 A HN 0.704 nan 8.150 nan 0.000 0.497 144 P HA -0.187 nan 4.420 nan 0.000 0.219 144 P C 0.969 178.355 177.300 0.142 0.000 1.146 144 P CA 1.069 64.283 63.100 0.191 0.000 0.808 144 P CB 0.244 32.071 31.700 0.212 0.000 0.779 145 R N -0.911 119.666 120.500 0.128 0.000 2.297 145 R HA 0.206 4.544 4.340 -0.005 0.000 0.197 145 R C 0.807 177.165 176.300 0.097 0.000 0.943 145 R CA 0.059 56.212 56.100 0.088 0.000 1.038 145 R CB -0.156 30.175 30.300 0.052 0.000 0.957 145 R HN 0.267 nan 8.270 nan 0.000 0.484 146 L N 1.477 122.785 121.223 0.142 0.000 2.272 146 L HA 0.238 4.576 4.340 -0.005 0.000 0.289 146 L C 0.784 177.708 176.870 0.089 0.000 1.032 146 L CA -0.443 54.501 54.840 0.174 0.000 0.810 146 L CB 1.380 43.607 42.059 0.279 0.000 1.205 146 L HN -0.144 nan 8.230 nan 0.000 0.422 147 K N 1.121 121.529 120.400 0.012 0.000 2.287 147 K HA 0.198 4.515 4.320 -0.005 0.000 0.199 147 K C 0.139 176.487 176.600 -0.420 0.000 1.061 147 K CA 0.697 56.839 56.287 -0.242 0.000 0.976 147 K CB 0.319 32.577 32.500 -0.403 0.000 0.898 147 K HN 0.531 nan 8.250 nan 0.000 0.492 148 H N -0.380 118.736 119.070 0.077 0.000 2.622 148 H HA 0.297 4.850 4.556 -0.005 0.000 0.363 148 H C 1.164 176.522 175.328 0.051 0.000 1.151 148 H CA -0.532 55.547 56.048 0.053 0.000 1.184 148 H CB 1.871 31.664 29.762 0.051 0.000 1.643 148 H HN -0.251 nan 8.280 nan 0.000 0.531 149 L N 0.362 121.662 121.223 0.129 0.000 2.042 149 L HA -0.204 4.133 4.340 -0.005 0.000 0.210 149 L C 1.132 178.045 176.870 0.071 0.000 1.076 149 L CA 1.604 56.478 54.840 0.056 0.000 0.749 149 L CB -0.168 41.902 42.059 0.018 0.000 0.893 149 L HN 0.712 nan 8.230 nan 0.000 0.432 150 D N -0.269 120.184 120.400 0.089 0.000 2.265 150 D HA -0.176 4.461 4.640 -0.005 0.000 0.208 150 D C 1.701 178.057 176.300 0.093 0.000 0.977 150 D CA 0.841 54.878 54.000 0.062 0.000 0.871 150 D CB -0.092 40.732 40.800 0.040 0.000 0.925 150 D HN 0.271 nan 8.370 nan 0.000 0.485 151 D N -0.622 119.877 120.400 0.166 0.000 2.178 151 D HA -0.110 4.527 4.640 -0.005 0.000 0.201 151 D C 2.103 178.509 176.300 0.176 0.000 0.980 151 D CA 0.809 54.957 54.000 0.247 0.000 0.842 151 D CB -0.022 40.990 40.800 0.352 0.000 0.948 151 D HN 0.288 nan 8.370 nan 0.000 0.472 152 V N -1.752 118.212 119.914 0.083 0.000 3.608 152 V HA 0.177 4.294 4.120 -0.005 0.000 0.269 152 V C 0.803 176.886 176.094 -0.019 0.000 1.245 152 V CA -0.160 62.115 62.300 -0.043 0.000 1.138 152 V CB -0.434 31.409 31.823 0.033 0.000 0.841 152 V HN -0.103 nan 8.190 nan 0.000 0.451 153 R N 1.370 121.850 120.500 -0.033 0.000 2.590 153 R HA 0.479 4.816 4.340 -0.005 0.000 0.274 153 R C 1.276 177.416 176.300 -0.266 0.000 1.061 153 R CA 0.801 56.841 56.100 -0.099 0.000 1.081 153 R CB 0.403 30.665 30.300 -0.064 0.000 0.984 153 R HN 0.652 nan 8.270 nan 0.000 0.448 154 G N 1.320 109.930 108.800 -0.317 0.000 2.131 154 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.223 154 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.223 154 G C -0.166 174.245 174.900 -0.815 0.000 0.990 154 G CA -0.340 44.462 45.100 -0.497 0.000 0.671 154 G HN 0.693 nan 8.290 nan 0.000 0.521 155 H N -0.541 118.398 119.070 -0.218 0.000 3.048 155 H HA 0.816 5.369 4.556 -0.006 0.000 0.296 155 H C 0.186 175.431 175.328 -0.139 0.000 1.508 155 H CA 0.131 56.030 56.048 -0.248 0.000 1.250 155 H CB 1.453 30.905 29.762 -0.517 0.000 1.896 155 H HN 0.635 nan 8.280 nan 0.000 0.604 156 S N 0.079 115.811 115.700 0.054 0.000 2.599 156 S HA 0.611 5.078 4.470 -0.005 0.000 0.287 156 S C -0.621 173.994 174.600 0.026 0.000 1.105 156 S CA -0.858 57.356 58.200 0.024 0.000 0.899 156 S CB 2.021 65.228 63.200 0.011 0.000 1.100 156 S HN 0.538 nan 8.310 nan 0.000 0.482 157 I N 1.651 122.220 120.570 -0.002 0.000 2.406 157 I HA 0.628 4.795 4.170 -0.005 0.000 0.290 157 I C -1.279 174.804 176.117 -0.057 0.000 0.999 157 I CA -1.051 60.223 61.300 -0.044 0.000 1.124 157 I CB 1.696 39.691 38.000 -0.009 0.000 1.289 157 I HN 0.842 nan 8.210 nan 0.000 0.441 158 M N 8.265 127.810 119.600 -0.093 0.000 2.456 158 M HA 0.582 5.059 4.480 -0.005 0.000 0.324 158 M C -1.593 174.683 176.300 -0.041 0.000 1.124 158 M CA -0.199 54.997 55.300 -0.173 0.000 0.959 158 M CB 1.711 34.026 32.600 -0.475 0.000 1.692 158 M HN 0.383 nan 8.290 nan 0.000 0.444 159 I N 4.516 125.030 120.570 -0.093 0.000 2.389 159 I HA 0.349 4.517 4.170 -0.005 0.000 0.288 159 I C -0.382 175.638 176.117 -0.161 0.000 0.999 159 I CA -0.729 60.566 61.300 -0.009 0.000 1.129 159 I CB 1.212 39.189 38.000 -0.039 0.000 1.288 159 I HN 0.600 nan 8.210 nan 0.000 0.444 160 H N 3.044 122.135 119.070 0.036 0.000 2.495 160 H HA 0.131 4.685 4.556 -0.004 0.000 0.350 160 H C 0.851 176.263 175.328 0.140 0.000 1.202 160 H CA -0.251 55.844 56.048 0.078 0.000 1.322 160 H CB 2.080 31.917 29.762 0.124 0.000 1.544 160 H HN 0.530 nan 8.280 nan 0.000 0.565 161 T N 1.135 115.832 114.554 0.238 0.000 2.904 161 T HA 0.014 4.361 4.350 -0.005 0.000 0.267 161 T C 1.046 175.912 174.700 0.277 0.000 1.059 161 T CA 0.920 63.158 62.100 0.231 0.000 1.137 161 T CB -0.325 68.618 68.868 0.126 0.000 0.879 161 T HN 0.692 nan 8.240 nan 0.000 0.467 162 G N -0.658 108.265 108.800 0.205 0.000 2.537 162 G HA2 0.582 4.539 3.960 -0.005 0.000 0.297 162 G HA3 0.582 4.539 3.960 -0.005 0.000 0.297 162 G C 0.473 175.404 174.900 0.051 0.000 1.310 162 G CA -0.233 44.918 45.100 0.086 0.000 1.027 162 G HN 0.449 nan 8.290 nan 0.000 0.505 163 G N -1.681 107.100 108.800 -0.031 0.000 2.666 163 G HA2 0.451 4.408 3.960 -0.005 0.000 0.207 163 G HA3 0.451 4.408 3.960 -0.005 0.000 0.207 163 G C -1.104 173.767 174.900 -0.047 0.000 1.481 163 G CA -0.013 45.054 45.100 -0.055 0.000 1.071 163 G HN 0.568 nan 8.290 nan 0.000 0.572 164 D N -0.743 119.601 120.400 -0.094 0.000 2.452 164 D HA 0.079 4.716 4.640 -0.005 0.000 0.226 164 D C 0.026 176.145 176.300 -0.302 0.000 1.366 164 D CA -0.616 53.280 54.000 -0.173 0.000 0.986 164 D CB 0.630 41.314 40.800 -0.193 0.000 1.420 164 D HN 0.274 nan 8.370 nan 0.000 0.583 165 N N 2.835 121.420 118.700 -0.191 0.000 2.314 165 N HA -0.062 4.675 4.740 -0.005 0.000 0.200 165 N C -0.154 175.247 175.510 -0.182 0.000 1.135 165 N CA 0.040 53.016 53.050 -0.123 0.000 0.835 165 N CB -0.340 38.117 38.487 -0.049 0.000 0.989 165 N HN 0.462 nan 8.380 nan 0.000 0.478 166 H N -1.096 117.878 119.070 -0.161 0.000 2.713 166 H HA -0.159 4.394 4.556 -0.005 0.000 0.311 166 H C -0.647 174.362 175.328 -0.533 0.000 1.175 166 H CA 1.121 56.854 56.048 -0.525 0.000 1.143 166 H CB -1.859 27.202 29.762 -1.169 0.000 1.434 166 H HN 0.507 nan 8.280 nan 0.000 0.418 167 S N -1.085 114.575 115.700 -0.066 0.000 2.588 167 S HA 0.277 4.744 4.470 -0.005 0.000 0.269 167 S C 0.084 174.714 174.600 0.050 0.000 1.157 167 S CA -0.678 57.498 58.200 -0.041 0.000 0.824 167 S CB 1.737 64.926 63.200 -0.018 0.000 1.126 167 S HN 0.154 nan 8.310 nan 0.000 0.464 168 D N 0.877 121.298 120.400 0.035 0.000 2.340 168 D HA 0.172 4.809 4.640 -0.005 0.000 0.217 168 D C -0.317 176.017 176.300 0.057 0.000 1.081 168 D CA 0.448 54.460 54.000 0.019 0.000 0.842 168 D CB 0.085 40.886 40.800 0.001 0.000 0.934 168 D HN 0.562 nan 8.370 nan 0.000 0.511 169 H N 0.436 119.490 119.070 -0.028 0.000 2.529 169 H HA 0.267 4.821 4.556 -0.004 0.000 0.348 169 H C -1.970 173.349 175.328 -0.015 0.000 1.079 169 H CA -1.553 54.483 56.048 -0.020 0.000 1.198 169 H CB 2.314 32.069 29.762 -0.012 0.000 1.521 169 H HN -0.277 nan 8.280 nan 0.000 0.514 170 P HA 0.160 nan 4.420 nan 0.000 0.240 170 P C -0.396 176.813 177.300 -0.152 0.000 1.190 170 P CA 0.289 63.090 63.100 -0.499 0.000 0.781 170 P CB 0.657 32.069 31.700 -0.481 0.000 0.931 171 A N 1.590 124.335 122.820 -0.125 0.000 2.355 171 A HA 0.671 4.988 4.320 -0.005 0.000 0.324 171 A C -2.674 174.864 177.584 -0.076 0.000 1.117 171 A CA -2.234 49.754 52.037 -0.081 0.000 0.785 171 A CB 0.850 19.800 19.000 -0.083 0.000 1.254 171 A HN -0.090 nan 8.150 nan 0.000 0.453 172 P HA 0.209 nan 4.420 nan 0.000 0.269 172 P C 0.095 177.282 177.300 -0.188 0.000 1.209 172 P CA 0.331 63.370 63.100 -0.102 0.000 0.776 172 P CB 0.483 32.130 31.700 -0.090 0.000 0.876 173 L N 0.810 121.869 121.223 -0.272 0.000 3.717 173 L HA -0.296 4.041 4.340 -0.005 0.000 0.414 173 L C 1.283 177.752 176.870 -0.668 0.000 1.228 173 L CA 0.665 55.131 54.840 -0.622 0.000 0.918 173 L CB -2.658 39.031 42.059 -0.617 0.000 1.865 173 L HN 0.863 nan 8.230 nan 0.000 0.922 174 G N -1.530 107.104 108.800 -0.277 0.000 2.189 174 G HA2 -0.038 3.920 3.960 -0.005 0.000 0.267 174 G HA3 -0.038 3.920 3.960 -0.005 0.000 0.267 174 G C 1.143 175.969 174.900 -0.124 0.000 0.975 174 G CA 0.673 45.707 45.100 -0.110 0.000 0.644 174 G HN 1.972 nan 8.290 nan 0.000 0.537 175 G N -1.386 107.329 108.800 -0.142 0.000 2.136 175 G HA2 0.113 4.070 3.960 -0.005 0.000 0.242 175 G HA3 0.113 4.070 3.960 -0.005 0.000 0.242 175 G C 1.874 176.726 174.900 -0.079 0.000 0.989 175 G CA 1.087 46.129 45.100 -0.096 0.000 0.682 175 G HN 1.912 nan 8.290 nan 0.000 0.522 176 G N -0.021 108.699 108.800 -0.133 0.000 2.432 176 G HA2 0.396 4.354 3.960 -0.005 0.000 0.219 176 G HA3 0.396 4.354 3.960 -0.005 0.000 0.219 176 G C 1.942 176.863 174.900 0.037 0.000 1.135 176 G CA 1.784 46.811 45.100 -0.122 0.000 0.767 176 G HN 2.207 nan 8.290 nan 0.000 0.550 177 G N 0.161 108.973 108.800 0.021 0.000 2.552 177 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.265 177 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.265 177 G C -2.100 172.945 174.900 0.242 0.000 1.234 177 G CA -0.082 45.079 45.100 0.101 0.000 0.944 177 G HN 0.537 nan 8.290 nan 0.000 0.568 178 P HA 0.283 nan 4.420 nan 0.000 0.269 178 P C -0.028 177.347 177.300 0.126 0.000 1.211 178 P CA 0.288 63.468 63.100 0.132 0.000 0.781 178 P CB 0.223 31.965 31.700 0.069 0.000 0.877 179 R N 2.095 122.587 120.500 -0.012 0.000 2.202 179 R HA 0.305 4.642 4.340 -0.005 0.000 0.334 179 R C 1.165 177.382 176.300 -0.138 0.000 1.036 179 R CA -0.273 55.705 56.100 -0.205 0.000 0.878 179 R CB 0.524 30.686 30.300 -0.230 0.000 1.067 179 R HN 0.596 nan 8.270 nan 0.000 0.457 180 M N 1.798 121.307 119.600 -0.151 0.000 2.299 180 M HA 0.201 4.678 4.480 -0.005 0.000 0.264 180 M C -0.056 176.171 176.300 -0.123 0.000 1.095 180 M CA 1.314 56.546 55.300 -0.113 0.000 1.165 180 M CB 0.628 33.158 32.600 -0.116 0.000 1.349 180 M HN 0.610 nan 8.290 nan 0.000 0.446 181 A N -0.676 122.057 122.820 -0.145 0.000 2.556 181 A HA 0.662 4.979 4.320 -0.005 0.000 0.294 181 A C -1.460 176.057 177.584 -0.111 0.000 1.091 181 A CA -0.628 51.342 52.037 -0.111 0.000 0.704 181 A CB 1.555 20.496 19.000 -0.098 0.000 1.300 181 A HN 0.555 nan 8.150 nan 0.000 0.406 182 c N -0.295 118.259 118.600 -0.077 0.000 3.307 182 c HA 0.899 5.467 4.570 -0.005 0.000 0.333 182 c C -0.166 173.905 174.090 -0.032 0.000 1.291 182 c CA 0.575 56.861 56.329 -0.072 0.000 1.273 182 c CB 1.106 43.547 42.510 -0.115 0.000 1.580 182 c HN 2.028 nan 8.230 nan 0.000 0.481 183 G N 2.074 110.865 108.800 -0.015 0.000 2.706 183 G HA2 0.625 4.582 3.960 -0.005 0.000 0.297 183 G HA3 0.625 4.582 3.960 -0.005 0.000 0.297 183 G C -1.719 173.180 174.900 -0.002 0.000 1.403 183 G CA -0.327 44.774 45.100 0.002 0.000 0.954 183 G HN 0.988 nan 8.290 nan 0.000 0.500 184 V N 2.097 122.006 119.914 -0.008 0.000 2.439 184 V HA 0.351 4.468 4.120 -0.005 0.000 0.282 184 V C 0.277 176.363 176.094 -0.014 0.000 1.039 184 V CA -0.479 61.810 62.300 -0.017 0.000 0.913 184 V CB 1.299 33.105 31.823 -0.027 0.000 0.983 184 V HN 0.566 nan 8.190 nan 0.000 0.460 185 I N 5.831 126.388 120.570 -0.021 0.000 2.337 185 I HA 0.360 4.527 4.170 -0.005 0.000 0.291 185 I C 0.389 176.476 176.117 -0.050 0.000 1.046 185 I CA -0.017 61.270 61.300 -0.022 0.000 1.324 185 I CB 0.266 38.259 38.000 -0.011 0.000 1.409 185 I HN 0.605 nan 8.210 nan 0.000 0.494 186 K N 0.000 120.377 120.400 -0.038 0.000 2.780 186 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 186 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 186 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543