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 1r0b_1_K DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 0.000 176.340 176.300 0.067 0.000 1.140 1 M CA 0.000 55.345 55.300 0.074 0.000 0.988 1 M CB 0.000 32.668 32.600 0.113 0.000 1.302 2 T N 0.144 114.732 114.554 0.056 0.000 2.918 2 T HA 0.298 4.648 4.350 0.001 0.000 0.286 2 T C -0.426 174.327 174.700 0.088 0.000 1.026 2 T CA -0.203 61.940 62.100 0.072 0.000 1.031 2 T CB 1.210 70.114 68.868 0.060 0.000 1.046 2 T HN 0.493 nan 8.240 nan 0.000 0.479 3 H N 2.390 121.468 119.070 0.014 0.000 4.417 3 H HA 0.117 4.674 4.556 0.001 0.000 0.193 3 H C -0.062 175.272 175.328 0.010 0.000 1.400 3 H CA 0.366 56.420 56.048 0.010 0.000 1.460 3 H CB -0.599 29.168 29.762 0.008 0.000 1.732 3 H HN 0.303 nan 8.280 nan 0.000 0.807 4 D N 0.681 121.015 120.400 -0.109 0.000 2.326 4 D HA 0.019 4.660 4.640 0.001 0.000 0.251 4 D C 0.340 176.523 176.300 -0.196 0.000 1.023 4 D CA -0.614 53.321 54.000 -0.107 0.000 0.966 4 D CB 1.047 41.819 40.800 -0.045 0.000 1.156 4 D HN 0.426 nan 8.370 nan 0.000 0.494 5 N N 1.404 120.016 118.700 -0.147 0.000 2.843 5 N HA -0.039 4.701 4.740 0.001 0.000 0.284 5 N C -0.559 174.899 175.510 -0.087 0.000 1.274 5 N CA 0.068 53.034 53.050 -0.139 0.000 1.045 5 N CB -0.619 37.811 38.487 -0.095 0.000 1.370 5 N HN 0.327 nan 8.380 nan 0.000 0.525 6 K N 0.116 120.468 120.400 -0.080 0.000 3.156 6 K HA -0.199 4.122 4.320 0.001 0.000 0.266 6 K C 0.910 177.488 176.600 -0.037 0.000 0.966 6 K CA 0.134 56.392 56.287 -0.048 0.000 0.719 6 K CB -1.093 31.383 32.500 -0.040 0.000 1.333 6 K HN 0.431 nan 8.250 nan 0.000 0.468 7 L N -0.232 120.969 121.223 -0.037 0.000 1.976 7 L HA -0.221 4.120 4.340 0.001 0.000 0.209 7 L C 1.806 178.663 176.870 -0.022 0.000 1.071 7 L CA 1.608 56.432 54.840 -0.027 0.000 0.746 7 L CB -0.245 41.800 42.059 -0.024 0.000 0.890 7 L HN 0.417 nan 8.230 nan 0.000 0.432 8 Q N -1.314 118.472 119.800 -0.022 0.000 1.988 8 Q HA 0.211 4.552 4.340 0.001 0.000 0.202 8 Q C -0.869 175.119 176.000 -0.020 0.000 0.760 8 Q CA 0.264 56.055 55.803 -0.020 0.000 0.940 8 Q CB 1.636 30.362 28.738 -0.020 0.000 1.214 8 Q HN 0.290 nan 8.270 nan 0.000 0.432 9 V N -2.111 117.792 119.914 -0.019 0.000 2.735 9 V HA 0.481 4.602 4.120 0.001 0.000 0.276 9 V C -0.408 175.682 176.094 -0.008 0.000 1.083 9 V CA -0.987 61.303 62.300 -0.016 0.000 0.923 9 V CB 1.729 33.538 31.823 -0.024 0.000 1.053 9 V HN 0.055 nan 8.190 nan 0.000 0.471 10 E N 2.991 123.190 120.200 -0.000 0.000 2.409 10 E HA 0.647 4.997 4.350 0.001 0.000 0.257 10 E C 0.774 177.390 176.600 0.026 0.000 1.150 10 E CA 0.220 56.629 56.400 0.014 0.000 0.942 10 E CB 1.320 31.032 29.700 0.020 0.000 0.979 10 E HN 1.222 nan 8.360 nan 0.000 0.447 11 A N 2.927 125.781 122.820 0.057 0.000 2.445 11 A HA 0.223 4.543 4.320 0.001 0.000 0.242 11 A C 0.157 177.778 177.584 0.062 0.000 1.075 11 A CA -0.032 52.051 52.037 0.078 0.000 0.777 11 A CB 0.107 19.197 19.000 0.150 0.000 1.013 11 A HN 0.582 nan 8.150 nan 0.000 0.493 12 I N 0.268 120.836 120.570 -0.004 0.000 4.202 12 I HA 0.534 4.705 4.170 0.001 0.000 0.242 12 I C 0.001 175.998 176.117 -0.199 0.000 1.483 12 I CA -0.654 60.596 61.300 -0.083 0.000 1.007 12 I CB 0.771 38.714 38.000 -0.096 0.000 1.638 12 I HN 0.836 nan 8.210 nan 0.000 0.682 13 K N 0.112 120.362 120.400 -0.250 0.000 2.594 13 K HA 0.345 4.665 4.320 0.001 0.000 0.262 13 K C -0.799 175.679 176.600 -0.204 0.000 0.954 13 K CA -0.848 55.236 56.287 -0.339 0.000 0.917 13 K CB 0.977 33.034 32.500 -0.739 0.000 1.343 13 K HN 0.348 nan 8.250 nan 0.000 0.428 14 R N 0.438 120.872 120.500 -0.109 0.000 3.333 14 R HA -0.138 4.203 4.340 0.001 0.000 0.256 14 R C -0.315 175.882 176.300 -0.171 0.000 1.010 14 R CA 1.354 57.447 56.100 -0.012 0.000 0.680 14 R CB -1.645 28.666 30.300 0.018 0.000 1.102 14 R HN 1.071 nan 8.270 nan 0.000 0.440 15 G N -1.350 107.274 108.800 -0.294 0.000 2.727 15 G HA2 0.610 4.570 3.960 0.001 0.000 0.289 15 G HA3 0.610 4.570 3.960 0.001 0.000 0.289 15 G C -0.657 173.950 174.900 -0.489 0.000 1.418 15 G CA -0.284 44.514 45.100 -0.504 0.000 0.818 15 G HN 0.034 nan 8.290 nan 0.000 0.486 16 T N -0.944 113.341 114.554 -0.447 0.000 2.923 16 T HA 0.726 5.077 4.350 0.001 0.000 0.281 16 T C -0.708 173.907 174.700 -0.141 0.000 0.995 16 T CA -0.385 61.563 62.100 -0.252 0.000 0.985 16 T CB 1.717 70.454 68.868 -0.218 0.000 1.114 16 T HN 0.603 nan 8.240 nan 0.000 0.548 17 V N 1.339 121.204 119.914 -0.081 0.000 2.924 17 V HA 0.410 4.531 4.120 0.001 0.000 0.300 17 V C -1.200 174.872 176.094 -0.037 0.000 1.227 17 V CA -0.793 61.472 62.300 -0.058 0.000 0.954 17 V CB 1.979 33.774 31.823 -0.047 0.000 1.055 17 V HN 0.751 nan 8.190 nan 0.000 0.429 18 I N 3.369 123.918 120.570 -0.035 0.000 2.405 18 I HA 0.431 4.601 4.170 0.001 0.000 0.280 18 I C -0.499 175.601 176.117 -0.028 0.000 1.027 18 I CA -0.159 61.130 61.300 -0.018 0.000 1.161 18 I CB 1.319 39.312 38.000 -0.012 0.000 1.300 18 I HN 0.563 nan 8.210 nan 0.000 0.463 19 D N 4.761 125.139 120.400 -0.036 0.000 2.437 19 D HA 0.217 4.858 4.640 0.001 0.000 0.259 19 D C 0.451 176.711 176.300 -0.066 0.000 1.118 19 D CA -0.026 53.891 54.000 -0.138 0.000 1.017 19 D CB 0.830 41.488 40.800 -0.238 0.000 1.120 19 D HN 0.467 nan 8.370 nan 0.000 0.541 20 H N 0.008 119.091 119.070 0.020 0.000 2.604 20 H HA -0.179 4.377 4.556 0.001 0.000 0.321 20 H C -0.137 175.210 175.328 0.032 0.000 1.132 20 H CA 0.381 56.443 56.048 0.024 0.000 1.129 20 H CB -1.704 28.071 29.762 0.021 0.000 1.526 20 H HN 0.327 nan 8.280 nan 0.000 0.415 21 I N 1.719 122.343 120.570 0.090 0.000 2.428 21 I HA 0.138 4.309 4.170 0.001 0.000 0.289 21 I C -1.668 174.503 176.117 0.091 0.000 1.019 21 I CA -1.703 59.649 61.300 0.088 0.000 1.351 21 I CB 1.135 39.175 38.000 0.066 0.000 1.412 21 I HN -0.102 nan 8.210 nan 0.000 0.513 22 P HA -0.015 nan 4.420 nan 0.000 0.267 22 P C -0.628 176.719 177.300 0.080 0.000 1.200 22 P CA -0.208 62.944 63.100 0.086 0.000 0.772 22 P CB 0.519 32.273 31.700 0.089 0.000 0.855 23 A N 3.980 126.841 122.820 0.067 0.000 2.583 23 A HA -0.100 4.220 4.320 0.001 0.000 0.249 23 A C 0.881 178.506 177.584 0.068 0.000 1.035 23 A CA 0.613 52.685 52.037 0.059 0.000 0.777 23 A CB -0.829 18.200 19.000 0.047 0.000 0.942 23 A HN 0.714 nan 8.150 nan 0.000 0.516 24 Q N 0.368 120.211 119.800 0.072 0.000 2.429 24 Q HA -0.183 4.158 4.340 0.001 0.000 0.232 24 Q C 0.645 176.718 176.000 0.121 0.000 0.724 24 Q CA 1.240 57.097 55.803 0.091 0.000 1.287 24 Q CB -1.447 27.337 28.738 0.078 0.000 1.429 24 Q HN 0.829 nan 8.270 nan 0.000 0.721 25 I N -0.980 119.659 120.570 0.114 0.000 3.462 25 I HA -0.003 4.167 4.170 0.001 0.000 0.290 25 I C 2.340 178.518 176.117 0.101 0.000 1.236 25 I CA 1.506 62.878 61.300 0.120 0.000 1.418 25 I CB -0.799 37.286 38.000 0.140 0.000 1.102 25 I HN 0.268 nan 8.210 nan 0.000 0.441 26 G N 1.126 109.991 108.800 0.108 0.000 2.476 26 G HA2 -0.341 3.619 3.960 0.001 0.000 0.218 26 G HA3 -0.341 3.619 3.960 0.001 0.000 0.218 26 G C 1.607 176.592 174.900 0.141 0.000 1.164 26 G CA 0.578 45.740 45.100 0.104 0.000 0.768 26 G HN 0.282 nan 8.290 nan 0.000 0.560 27 F N 1.583 121.531 119.950 -0.003 0.000 2.146 27 F HA 0.080 4.607 4.527 0.001 0.000 0.298 27 F C 2.520 178.297 175.800 -0.038 0.000 1.096 27 F CA 1.177 59.167 58.000 -0.015 0.000 1.275 27 F CB -0.098 38.894 39.000 -0.012 0.000 1.008 27 F HN -0.071 nan 8.300 nan 0.000 0.480 28 K N 0.652 120.997 120.400 -0.091 0.000 1.991 28 K HA -0.149 4.171 4.320 0.001 0.000 0.212 28 K C 2.308 178.714 176.600 -0.323 0.000 1.049 28 K CA 1.798 57.931 56.287 -0.256 0.000 0.932 28 K CB -1.120 31.297 32.500 -0.139 0.000 0.717 28 K HN 0.336 nan 8.250 nan 0.000 0.441 29 L N 0.393 121.517 121.223 -0.165 0.000 2.017 29 L HA -0.198 4.142 4.340 0.001 0.000 0.208 29 L C 2.509 179.379 176.870 0.001 0.000 1.073 29 L CA 0.712 55.543 54.840 -0.015 0.000 0.745 29 L CB -0.620 41.494 42.059 0.092 0.000 0.894 29 L HN 0.081 nan 8.230 nan 0.000 0.432 30 L N -0.246 120.954 121.223 -0.039 0.000 2.189 30 L HA -0.231 4.110 4.340 0.001 0.000 0.214 30 L C 2.669 179.462 176.870 -0.128 0.000 1.097 30 L CA 2.064 56.884 54.840 -0.033 0.000 0.764 30 L CB -0.422 41.662 42.059 0.042 0.000 0.900 30 L HN 0.372 nan 8.230 nan 0.000 0.436 31 S N -2.116 113.399 115.700 -0.309 0.000 2.620 31 S HA -0.030 4.440 4.470 0.001 0.000 0.234 31 S C 1.840 176.253 174.600 -0.312 0.000 1.064 31 S CA 0.335 58.316 58.200 -0.366 0.000 0.920 31 S CB -0.533 62.261 63.200 -0.677 0.000 0.826 31 S HN 0.208 nan 8.310 nan 0.000 0.557 32 L N 0.808 121.772 121.223 -0.431 0.000 2.263 32 L HA 0.212 4.552 4.340 0.001 0.000 0.216 32 L C 0.566 177.041 176.870 -0.659 0.000 1.111 32 L CA 1.778 56.266 54.840 -0.587 0.000 0.773 32 L CB -0.734 40.804 42.059 -0.868 0.000 0.906 32 L HN 0.460 nan 8.230 nan 0.000 0.439 33 F N -0.275 119.576 119.950 -0.165 0.000 2.735 33 F HA 0.287 4.814 4.527 0.001 0.000 0.304 33 F C 0.820 176.572 175.800 -0.080 0.000 1.119 33 F CA -0.902 57.035 58.000 -0.105 0.000 1.280 33 F CB -0.390 38.550 39.000 -0.100 0.000 0.994 33 F HN -0.097 nan 8.300 nan 0.000 0.520 34 K N 0.743 121.152 120.400 0.015 0.000 3.177 34 K HA -0.229 4.091 4.320 0.001 0.000 0.266 34 K C 0.833 177.450 176.600 0.029 0.000 0.937 34 K CA 0.170 56.459 56.287 0.004 0.000 0.702 34 K CB -1.671 30.835 32.500 0.010 0.000 1.365 34 K HN 0.461 nan 8.250 nan 0.000 0.466 35 L N -0.205 121.038 121.223 0.034 0.000 2.291 35 L HA -0.080 4.260 4.340 0.001 0.000 0.214 35 L C 1.921 178.797 176.870 0.010 0.000 1.120 35 L CA 1.722 56.578 54.840 0.026 0.000 0.799 35 L CB -0.495 41.581 42.059 0.028 0.000 0.925 35 L HN 0.460 nan 8.230 nan 0.000 0.446 36 T N -4.322 110.237 114.554 0.009 0.000 3.284 36 T HA 0.171 4.521 4.350 0.001 0.000 0.249 36 T C 0.849 175.554 174.700 0.008 0.000 0.944 36 T CA -0.322 61.784 62.100 0.010 0.000 0.919 36 T CB 0.037 68.919 68.868 0.023 0.000 1.089 36 T HN 0.335 nan 8.240 nan 0.000 0.576 37 E N 0.671 120.875 120.200 0.006 0.000 2.447 37 E HA 0.083 4.433 4.350 0.001 0.000 0.204 37 E C 0.352 176.955 176.600 0.005 0.000 0.977 37 E CA -0.108 56.296 56.400 0.007 0.000 0.950 37 E CB 0.334 30.039 29.700 0.008 0.000 0.975 37 E HN 0.411 nan 8.360 nan 0.000 0.496 38 T N 1.524 116.079 114.554 0.002 0.000 2.795 38 T HA -0.016 4.335 4.350 0.001 0.000 0.314 38 T C 0.405 175.103 174.700 -0.003 0.000 1.069 38 T CA 0.296 62.395 62.100 -0.002 0.000 1.071 38 T CB 0.456 69.317 68.868 -0.011 0.000 0.988 38 T HN -0.042 nan 8.240 nan 0.000 0.543 39 D N 0.322 120.720 120.400 -0.004 0.000 2.369 39 D HA 0.124 4.765 4.640 0.001 0.000 0.211 39 D C 0.455 176.750 176.300 -0.009 0.000 1.077 39 D CA 0.253 54.251 54.000 -0.004 0.000 0.842 39 D CB 0.317 41.117 40.800 -0.001 0.000 0.947 39 D HN 0.432 nan 8.370 nan 0.000 0.509 40 Q N 0.429 120.219 119.800 -0.016 0.000 2.230 40 Q HA 0.310 4.651 4.340 0.001 0.000 0.248 40 Q C 0.120 176.103 176.000 -0.028 0.000 0.915 40 Q CA -0.700 55.088 55.803 -0.025 0.000 0.900 40 Q CB 1.920 30.637 28.738 -0.036 0.000 1.229 40 Q HN -0.031 nan 8.270 nan 0.000 0.439 41 R N 1.823 122.305 120.500 -0.030 0.000 2.500 41 R HA -0.017 4.323 4.340 0.001 0.000 0.281 41 R C -0.818 175.461 176.300 -0.036 0.000 0.953 41 R CA 0.810 56.893 56.100 -0.028 0.000 1.108 41 R CB 0.125 30.407 30.300 -0.029 0.000 0.901 41 R HN 0.529 nan 8.270 nan 0.000 0.410 42 I N 2.655 123.209 120.570 -0.025 0.000 2.533 42 I HA 0.189 4.360 4.170 0.001 0.000 0.290 42 I C -0.520 175.587 176.117 -0.017 0.000 1.056 42 I CA -0.661 60.624 61.300 -0.025 0.000 1.057 42 I CB 2.592 40.583 38.000 -0.015 0.000 1.240 42 I HN 0.518 nan 8.210 nan 0.000 0.423 43 T N 6.549 121.090 114.554 -0.021 0.000 2.977 43 T HA 0.510 4.860 4.350 0.001 0.000 0.346 43 T C -0.205 174.488 174.700 -0.011 0.000 1.140 43 T CA -0.319 61.772 62.100 -0.015 0.000 1.040 43 T CB 0.126 68.983 68.868 -0.019 0.000 1.046 43 T HN 0.158 nan 8.240 nan 0.000 0.494 44 I N 2.127 122.697 120.570 -0.000 0.000 2.519 44 I HA 0.537 4.707 4.170 0.001 0.000 0.287 44 I C 1.049 177.166 176.117 0.001 0.000 1.047 44 I CA 0.039 61.344 61.300 0.008 0.000 1.381 44 I CB 0.999 39.016 38.000 0.029 0.000 1.417 44 I HN 0.647 nan 8.210 nan 0.000 0.540 45 G N 6.928 115.728 108.800 -0.000 0.000 3.164 45 G HA2 0.597 4.558 3.960 0.001 0.000 0.312 45 G HA3 0.597 4.558 3.960 0.001 0.000 0.312 45 G C -0.752 174.147 174.900 -0.001 0.000 1.530 45 G CA -0.455 44.640 45.100 -0.007 0.000 1.079 45 G HN 0.394 nan 8.290 nan 0.000 0.527 46 L N 1.665 122.888 121.223 0.000 0.000 2.334 46 L HA 0.351 4.692 4.340 0.001 0.000 0.277 46 L C 0.209 177.079 176.870 -0.001 0.000 1.075 46 L CA -1.023 53.820 54.840 0.005 0.000 0.804 46 L CB 0.906 42.962 42.059 -0.004 0.000 1.174 46 L HN 0.485 nan 8.230 nan 0.000 0.438 47 N N 2.529 121.234 118.700 0.008 0.000 2.696 47 N HA -0.173 4.568 4.740 0.001 0.000 0.256 47 N C -0.975 174.537 175.510 0.004 0.000 1.031 47 N CA 0.681 53.736 53.050 0.008 0.000 0.730 47 N CB -0.973 37.515 38.487 0.002 0.000 0.894 47 N HN 0.476 nan 8.380 nan 0.000 0.544 48 L N 0.385 121.610 121.223 0.004 0.000 2.312 48 L HA 0.407 4.747 4.340 0.001 0.000 0.281 48 L C -1.826 175.049 176.870 0.008 0.000 1.070 48 L CA -1.806 53.033 54.840 -0.001 0.000 0.805 48 L CB 0.907 42.958 42.059 -0.013 0.000 1.174 48 L HN -0.180 nan 8.230 nan 0.000 0.434 49 P HA -0.004 nan 4.420 nan 0.000 0.266 49 P C -0.640 176.676 177.300 0.026 0.000 1.215 49 P CA 0.199 63.309 63.100 0.016 0.000 0.763 49 P CB 0.764 32.470 31.700 0.011 0.000 0.806 50 S N 2.731 118.457 115.700 0.043 0.000 2.457 50 S HA 0.404 4.874 4.470 0.001 0.000 0.289 50 S C 1.788 176.430 174.600 0.069 0.000 1.163 50 S CA -0.279 57.965 58.200 0.074 0.000 1.078 50 S CB 0.226 63.499 63.200 0.121 0.000 0.987 50 S HN 0.545 nan 8.310 nan 0.000 0.482 51 G N 3.409 112.254 108.800 0.075 0.000 2.448 51 G HA2 -0.123 3.838 3.960 0.001 0.000 0.219 51 G HA3 -0.123 3.838 3.960 0.001 0.000 0.219 51 G C 0.983 175.914 174.900 0.052 0.000 1.127 51 G CA 0.870 46.004 45.100 0.057 0.000 0.766 51 G HN 0.818 nan 8.290 nan 0.000 0.552 52 E N -1.037 119.205 120.200 0.069 0.000 2.152 52 E HA 0.285 4.636 4.350 0.001 0.000 0.195 52 E C 1.524 178.138 176.600 0.023 0.000 0.934 52 E CA -0.269 56.146 56.400 0.024 0.000 0.869 52 E CB 0.153 29.833 29.700 -0.033 0.000 0.842 52 E HN 0.367 nan 8.360 nan 0.000 0.472 53 M N 0.938 120.573 119.600 0.058 0.000 2.278 53 M HA 0.406 4.887 4.480 0.001 0.000 0.227 53 M C -0.348 175.986 176.300 0.056 0.000 1.138 53 M CA -0.137 55.197 55.300 0.057 0.000 1.014 53 M CB 1.405 34.063 32.600 0.097 0.000 1.289 53 M HN 0.074 nan 8.290 nan 0.000 0.567 54 G N 0.478 109.308 108.800 0.051 0.000 2.422 54 G HA2 0.485 4.445 3.960 0.001 0.000 0.317 54 G HA3 0.485 4.445 3.960 0.001 0.000 0.317 54 G C -0.994 173.932 174.900 0.043 0.000 1.210 54 G CA -0.669 44.455 45.100 0.041 0.000 0.930 54 G HN 0.883 nan 8.290 nan 0.000 0.468 55 R N 0.617 121.139 120.500 0.037 0.000 2.965 55 R HA -0.201 4.140 4.340 0.001 0.000 0.245 55 R C 0.792 177.115 176.300 0.038 0.000 0.861 55 R CA 1.003 57.121 56.100 0.031 0.000 0.614 55 R CB -1.100 29.215 30.300 0.024 0.000 1.229 55 R HN 0.831 nan 8.270 nan 0.000 0.503 56 K N 0.164 120.591 120.400 0.046 0.000 2.230 56 K HA 0.224 4.545 4.320 0.001 0.000 0.253 56 K C -0.309 176.306 176.600 0.025 0.000 1.008 56 K CA -0.306 56.011 56.287 0.050 0.000 0.910 56 K CB 0.750 33.287 32.500 0.062 0.000 0.994 56 K HN -0.013 nan 8.250 nan 0.000 0.495 57 D N 0.260 120.678 120.400 0.030 0.000 2.252 57 D HA 0.500 5.140 4.640 0.001 0.000 0.245 57 D C -1.449 174.852 176.300 0.002 0.000 1.009 57 D CA -0.508 53.507 54.000 0.025 0.000 0.870 57 D CB 1.437 42.267 40.800 0.050 0.000 1.251 57 D HN 0.442 nan 8.370 nan 0.000 0.460 58 L N 2.184 123.404 121.223 -0.006 0.000 2.466 58 L HA 0.677 5.017 4.340 0.001 0.000 0.258 58 L C -1.919 174.944 176.870 -0.011 0.000 0.973 58 L CA -0.369 54.455 54.840 -0.026 0.000 0.826 58 L CB 1.615 43.639 42.059 -0.059 0.000 1.372 58 L HN 0.453 nan 8.230 nan 0.000 0.409 59 I N 3.291 123.851 120.570 -0.017 0.000 2.769 59 I HA 0.570 4.740 4.170 0.001 0.000 0.298 59 I C -1.232 174.867 176.117 -0.032 0.000 1.128 59 I CA -0.717 60.575 61.300 -0.013 0.000 1.031 59 I CB 2.304 40.304 38.000 0.000 0.000 1.235 59 I HN 0.641 nan 8.210 nan 0.000 0.423 60 K N 5.814 126.192 120.400 -0.037 0.000 2.615 60 K HA 0.631 4.952 4.320 0.001 0.000 0.249 60 K C -1.837 174.723 176.600 -0.067 0.000 0.977 60 K CA -0.577 55.676 56.287 -0.056 0.000 0.833 60 K CB 1.962 34.431 32.500 -0.052 0.000 1.208 60 K HN 0.538 nan 8.250 nan 0.000 0.443 61 I N 2.150 122.663 120.570 -0.095 0.000 2.377 61 I HA 0.241 4.412 4.170 0.001 0.000 0.293 61 I C -0.086 175.936 176.117 -0.159 0.000 0.987 61 I CA -0.868 60.366 61.300 -0.110 0.000 1.185 61 I CB 1.729 39.663 38.000 -0.111 0.000 1.341 61 I HN 0.570 nan 8.210 nan 0.000 0.455 62 E N 5.864 125.984 120.200 -0.133 0.000 2.200 62 E HA 0.231 4.582 4.350 0.001 0.000 0.283 62 E C -0.243 176.259 176.600 -0.163 0.000 1.015 62 E CA -0.324 55.985 56.400 -0.152 0.000 0.819 62 E CB 0.670 30.307 29.700 -0.104 0.000 1.081 62 E HN 0.536 nan 8.360 nan 0.000 0.397 63 N N 1.241 119.809 118.700 -0.220 0.000 2.800 63 N HA -0.132 4.608 4.740 0.001 0.000 0.250 63 N C -0.985 174.409 175.510 -0.194 0.000 1.078 63 N CA 1.229 54.178 53.050 -0.168 0.000 0.804 63 N CB -1.118 37.333 38.487 -0.060 0.000 1.135 63 N HN 0.404 nan 8.380 nan 0.000 0.565 64 T N 0.206 114.542 114.554 -0.363 0.000 2.863 64 T HA 0.737 5.087 4.350 0.001 0.000 0.285 64 T C -0.309 174.097 174.700 -0.490 0.000 1.009 64 T CA -0.371 61.579 62.100 -0.249 0.000 0.989 64 T CB 1.551 70.334 68.868 -0.141 0.000 1.004 64 T HN 0.051 nan 8.240 nan 0.000 0.455 65 F N 1.185 121.118 119.950 -0.028 0.000 2.563 65 F HA 0.632 5.159 4.527 0.001 0.000 0.316 65 F C -0.517 175.260 175.800 -0.039 0.000 1.076 65 F CA -1.263 56.718 58.000 -0.032 0.000 0.921 65 F CB 1.637 40.621 39.000 -0.027 0.000 1.209 65 F HN 0.198 nan 8.300 nan 0.000 0.462 66 L N 2.079 123.399 121.223 0.162 0.000 2.325 66 L HA 0.486 4.826 4.340 0.001 0.000 0.281 66 L C -0.314 176.589 176.870 0.054 0.000 1.004 66 L CA -0.656 54.215 54.840 0.051 0.000 0.823 66 L CB 1.600 43.646 42.059 -0.022 0.000 1.236 66 L HN 0.533 nan 8.230 nan 0.000 0.415 67 S N 1.269 116.983 115.700 0.025 0.000 2.576 67 S HA 0.072 4.543 4.470 0.001 0.000 0.276 67 S C 1.130 175.726 174.600 -0.006 0.000 1.339 67 S CA -0.525 57.679 58.200 0.008 0.000 1.039 67 S CB 1.460 64.660 63.200 -0.000 0.000 0.902 67 S HN 0.666 nan 8.310 nan 0.000 0.516 68 E N 1.705 121.902 120.200 -0.005 0.000 2.132 68 E HA -0.276 4.075 4.350 0.001 0.000 0.218 68 E C 1.035 177.627 176.600 -0.013 0.000 1.058 68 E CA 1.845 58.240 56.400 -0.008 0.000 0.882 68 E CB -0.152 29.544 29.700 -0.006 0.000 0.774 68 E HN 0.762 nan 8.360 nan 0.000 0.467 69 D N -0.458 119.935 120.400 -0.011 0.000 2.332 69 D HA -0.103 4.537 4.640 0.001 0.000 0.244 69 D C 1.300 177.586 176.300 -0.023 0.000 1.136 69 D CA 0.483 54.478 54.000 -0.009 0.000 0.884 69 D CB 0.150 40.951 40.800 0.001 0.000 0.906 69 D HN 0.239 nan 8.370 nan 0.000 0.520 70 Q N -0.221 119.550 119.800 -0.048 0.000 2.431 70 Q HA 0.022 4.363 4.340 0.001 0.000 0.244 70 Q C 2.080 177.980 176.000 -0.167 0.000 0.880 70 Q CA 0.268 56.009 55.803 -0.102 0.000 0.954 70 Q CB 0.683 29.372 28.738 -0.081 0.000 1.105 70 Q HN 0.189 nan 8.270 nan 0.000 0.558 71 V N -1.215 118.638 119.914 -0.102 0.000 2.591 71 V HA -0.089 4.031 4.120 0.001 0.000 0.249 71 V C 1.302 177.354 176.094 -0.071 0.000 1.053 71 V CA 1.830 64.071 62.300 -0.098 0.000 1.068 71 V CB -0.286 31.511 31.823 -0.043 0.000 0.689 71 V HN 0.137 nan 8.190 nan 0.000 0.462 72 D N 0.297 120.671 120.400 -0.043 0.000 2.221 72 D HA -0.143 4.497 4.640 0.001 0.000 0.204 72 D C 2.311 178.615 176.300 0.006 0.000 0.982 72 D CA 1.273 55.267 54.000 -0.011 0.000 0.857 72 D CB -0.200 40.599 40.800 -0.002 0.000 0.934 72 D HN 0.506 nan 8.370 nan 0.000 0.475 73 Q N -0.227 119.555 119.800 -0.031 0.000 2.224 73 Q HA -0.041 4.300 4.340 0.001 0.000 0.203 73 Q C 2.394 178.484 176.000 0.150 0.000 0.970 73 Q CA 0.412 56.241 55.803 0.043 0.000 0.865 73 Q CB -0.003 28.677 28.738 -0.098 0.000 0.922 73 Q HN 0.434 nan 8.270 nan 0.000 0.445 74 L N -0.176 121.059 121.223 0.020 0.000 2.217 74 L HA -0.065 4.275 4.340 0.001 0.000 0.211 74 L C 2.377 179.365 176.870 0.196 0.000 1.107 74 L CA 0.656 55.582 54.840 0.143 0.000 0.783 74 L CB -0.736 41.337 42.059 0.022 0.000 0.919 74 L HN 0.065 nan 8.230 nan 0.000 0.442 75 A N 0.532 123.412 122.820 0.099 0.000 2.093 75 A HA -0.194 4.126 4.320 0.001 0.000 0.222 75 A C 2.202 179.787 177.584 0.002 0.000 1.162 75 A CA 1.513 53.578 52.037 0.047 0.000 0.655 75 A CB -0.659 18.351 19.000 0.016 0.000 0.805 75 A HN 0.448 nan 8.150 nan 0.000 0.461 76 L N -2.766 118.462 121.223 0.009 0.000 2.492 76 L HA -0.040 4.301 4.340 0.001 0.000 0.223 76 L C 1.584 178.169 176.870 -0.476 0.000 1.132 76 L CA 0.753 55.414 54.840 -0.298 0.000 0.850 76 L CB -0.145 41.663 42.059 -0.418 0.000 0.966 76 L HN 0.576 nan 8.230 nan 0.000 0.454 77 Y N -1.612 118.700 120.300 0.020 0.000 2.494 77 Y HA 0.384 4.934 4.550 0.001 0.000 0.271 77 Y C 1.212 177.139 175.900 0.046 0.000 1.113 77 Y CA -0.184 57.941 58.100 0.042 0.000 1.240 77 Y CB 0.395 38.904 38.460 0.083 0.000 1.268 77 Y HN -0.080 nan 8.280 nan 0.000 0.510 78 A N 0.604 123.548 122.820 0.206 0.000 3.214 78 A HA 0.492 4.813 4.320 0.001 0.000 0.304 78 A C -2.406 175.226 177.584 0.080 0.000 0.969 78 A CA -1.124 50.991 52.037 0.131 0.000 0.986 78 A CB -0.312 18.766 19.000 0.129 0.000 1.073 78 A HN -0.051 nan 8.150 nan 0.000 0.487 79 P HA -0.064 nan 4.420 nan 0.000 0.299 79 P C 0.367 177.681 177.300 0.023 0.000 1.515 79 P CA 0.971 64.082 63.100 0.018 0.000 0.770 79 P CB -0.390 31.304 31.700 -0.010 0.000 1.614 80 Q N -3.316 116.508 119.800 0.040 0.000 1.820 80 Q HA 0.326 4.666 4.340 0.001 0.000 0.179 80 Q C -0.245 175.791 176.000 0.060 0.000 0.798 80 Q CA -0.402 55.422 55.803 0.035 0.000 0.887 80 Q CB 0.008 28.764 28.738 0.030 0.000 1.240 80 Q HN 0.024 nan 8.270 nan 0.000 0.394 81 A N 1.085 123.949 122.820 0.074 0.000 2.310 81 A HA 0.680 5.001 4.320 0.001 0.000 0.299 81 A C -0.069 177.569 177.584 0.090 0.000 1.147 81 A CA -0.066 52.032 52.037 0.102 0.000 0.818 81 A CB 1.062 20.112 19.000 0.084 0.000 1.096 81 A HN 0.181 nan 8.150 nan 0.000 0.495 82 T N 1.221 115.855 114.554 0.134 0.000 2.907 82 T HA 0.524 4.874 4.350 0.001 0.000 0.284 82 T C -0.426 174.315 174.700 0.068 0.000 1.004 82 T CA -0.201 61.963 62.100 0.107 0.000 1.063 82 T CB 1.116 70.084 68.868 0.167 0.000 0.992 82 T HN 0.503 nan 8.240 nan 0.000 0.483 83 V N 4.504 124.445 119.914 0.046 0.000 2.439 83 V HA 0.350 4.471 4.120 0.001 0.000 0.277 83 V C -0.233 175.879 176.094 0.031 0.000 1.008 83 V CA -1.163 61.153 62.300 0.026 0.000 0.846 83 V CB 0.960 32.792 31.823 0.015 0.000 1.031 83 V HN 0.773 nan 8.190 nan 0.000 0.441 84 N N 3.276 121.992 118.700 0.026 0.000 2.458 84 N HA 0.516 5.256 4.740 0.001 0.000 0.271 84 N C -0.118 175.412 175.510 0.033 0.000 1.210 84 N CA -0.616 52.454 53.050 0.033 0.000 0.978 84 N CB 1.608 40.112 38.487 0.028 0.000 1.206 84 N HN 0.469 nan 8.380 nan 0.000 0.536 85 R N 1.119 121.653 120.500 0.056 0.000 2.587 85 R HA 0.394 4.735 4.340 0.001 0.000 0.283 85 R C -0.288 176.049 176.300 0.062 0.000 1.472 85 R CA -0.427 55.727 56.100 0.089 0.000 1.578 85 R CB 0.140 30.549 30.300 0.181 0.000 1.130 85 R HN 0.499 nan 8.270 nan 0.000 0.602 86 I N 2.616 123.191 120.570 0.008 0.000 2.752 86 I HA -0.077 4.094 4.170 0.001 0.000 0.286 86 I C -0.374 175.736 176.117 -0.012 0.000 1.180 86 I CA 0.991 62.290 61.300 -0.002 0.000 1.404 86 I CB 0.152 38.135 38.000 -0.028 0.000 1.389 86 I HN 0.307 nan 8.210 nan 0.000 0.549 87 D N 5.437 125.844 120.400 0.012 0.000 2.947 87 D HA 0.175 4.815 4.640 0.001 0.000 0.224 87 D C -0.035 176.263 176.300 -0.004 0.000 1.230 87 D CA -0.522 53.480 54.000 0.003 0.000 0.871 87 D CB 0.965 41.809 40.800 0.073 0.000 1.671 87 D HN 0.402 nan 8.370 nan 0.000 0.507 88 N N 2.354 121.010 118.700 -0.073 0.000 2.725 88 N HA -0.267 4.474 4.740 0.001 0.000 0.251 88 N C -0.732 174.859 175.510 0.134 0.000 1.031 88 N CA 0.560 53.602 53.050 -0.014 0.000 0.720 88 N CB -0.810 37.717 38.487 0.066 0.000 0.930 88 N HN 0.731 nan 8.380 nan 0.000 0.543 89 Y N -2.684 117.627 120.300 0.019 0.000 3.978 89 Y HA -0.292 4.259 4.550 0.001 0.000 0.219 89 Y C 0.397 176.308 175.900 0.019 0.000 1.153 89 Y CA 1.346 59.455 58.100 0.015 0.000 1.718 89 Y CB -1.304 37.164 38.460 0.014 0.000 1.541 89 Y HN 0.255 nan 8.280 nan 0.000 0.640 90 E N -0.545 119.727 120.200 0.120 0.000 2.308 90 E HA 0.443 4.793 4.350 0.001 0.000 0.275 90 E C -0.676 175.960 176.600 0.061 0.000 0.890 90 E CA -0.934 55.520 56.400 0.090 0.000 0.754 90 E CB 2.330 32.081 29.700 0.084 0.000 1.207 90 E HN -0.094 nan 8.360 nan 0.000 0.426 91 V N 4.172 124.119 119.914 0.055 0.000 2.242 91 V HA -0.019 4.101 4.120 0.001 0.000 0.242 91 V C 1.430 177.553 176.094 0.047 0.000 1.240 91 V CA 0.193 62.521 62.300 0.047 0.000 1.211 91 V CB -0.622 31.227 31.823 0.043 0.000 1.338 91 V HN 0.479 nan 8.190 nan 0.000 0.499 92 V N 4.041 123.986 119.914 0.052 0.000 2.270 92 V HA 0.006 4.126 4.120 0.001 0.000 0.218 92 V C 1.880 178.000 176.094 0.043 0.000 0.997 92 V CA 1.388 63.716 62.300 0.047 0.000 1.019 92 V CB -1.244 30.609 31.823 0.051 0.000 0.657 92 V HN 0.751 nan 8.190 nan 0.000 0.470 93 G N -0.201 108.628 108.800 0.049 0.000 2.750 93 G HA2 0.352 4.312 3.960 0.001 0.000 0.250 93 G HA3 0.352 4.312 3.960 0.001 0.000 0.250 93 G C -0.366 174.559 174.900 0.043 0.000 1.230 93 G CA -0.050 45.075 45.100 0.042 0.000 0.883 93 G HN 0.555 nan 8.290 nan 0.000 0.573 94 K N -0.954 119.468 120.400 0.036 0.000 2.578 94 K HA 0.542 4.862 4.320 0.001 0.000 0.269 94 K C -1.197 175.421 176.600 0.029 0.000 0.941 94 K CA -0.617 55.691 56.287 0.035 0.000 0.847 94 K CB 2.318 34.838 32.500 0.033 0.000 1.397 94 K HN 0.916 nan 8.250 nan 0.000 0.422 95 S N 1.180 116.898 115.700 0.030 0.000 2.614 95 S HA 0.483 4.954 4.470 0.001 0.000 0.280 95 S C -1.495 173.120 174.600 0.025 0.000 1.111 95 S CA -1.215 56.999 58.200 0.024 0.000 0.847 95 S CB 1.743 64.954 63.200 0.020 0.000 1.079 95 S HN 0.523 nan 8.310 nan 0.000 0.452 96 R N 0.703 121.215 120.500 0.020 0.000 2.599 96 R HA 0.626 4.967 4.340 0.001 0.000 0.295 96 R C -2.947 173.362 176.300 0.014 0.000 0.963 96 R CA -2.010 54.102 56.100 0.020 0.000 0.883 96 R CB 1.673 31.983 30.300 0.017 0.000 1.171 96 R HN 0.492 nan 8.270 nan 0.000 0.450 97 P HA 0.041 nan 4.420 nan 0.000 0.269 97 P C -0.929 176.375 177.300 0.008 0.000 1.215 97 P CA -0.069 63.037 63.100 0.010 0.000 0.780 97 P CB 0.648 32.358 31.700 0.016 0.000 0.898 98 S N 0.683 116.386 115.700 0.006 0.000 2.575 98 S HA 0.437 4.907 4.470 0.001 0.000 0.278 98 S C -0.422 174.181 174.600 0.004 0.000 1.139 98 S CA -1.071 57.131 58.200 0.003 0.000 0.954 98 S CB 0.525 63.726 63.200 0.002 0.000 1.054 98 S HN 0.242 nan 8.310 nan 0.000 0.483 99 L N 2.837 124.060 121.223 0.000 0.000 2.667 99 L HA 0.150 4.491 4.340 0.001 0.000 0.278 99 L C -1.956 174.920 176.870 0.010 0.000 1.217 99 L CA -0.768 54.073 54.840 0.002 0.000 0.935 99 L CB -0.560 41.493 42.059 -0.009 0.000 1.193 99 L HN 0.489 nan 8.230 nan 0.000 0.493 100 P HA 0.178 nan 4.420 nan 0.000 0.293 100 P C 0.314 177.629 177.300 0.025 0.000 1.304 100 P CA -0.640 62.474 63.100 0.024 0.000 0.767 100 P CB 0.679 32.400 31.700 0.035 0.000 1.247 101 E N 0.250 120.464 120.200 0.022 0.000 2.015 101 E HA -0.096 4.255 4.350 0.001 0.000 0.191 101 E C 0.801 177.421 176.600 0.033 0.000 0.991 101 E CA 1.496 57.907 56.400 0.018 0.000 0.802 101 E CB -0.253 29.452 29.700 0.008 0.000 0.759 101 E HN 0.524 nan 8.360 nan 0.000 0.447 102 R N -0.193 120.333 120.500 0.045 0.000 2.905 102 R HA 0.710 5.050 4.340 0.001 0.000 0.260 102 R C -0.616 175.749 176.300 0.108 0.000 1.086 102 R CA -0.780 55.364 56.100 0.074 0.000 0.978 102 R CB 1.512 31.838 30.300 0.043 0.000 1.215 102 R HN 0.065 nan 8.270 nan 0.000 0.480 103 I N 1.555 122.224 120.570 0.165 0.000 2.497 103 I HA 0.335 4.505 4.170 0.001 0.000 0.284 103 I C -1.648 174.612 176.117 0.238 0.000 1.060 103 I CA -0.684 60.735 61.300 0.199 0.000 1.071 103 I CB 1.808 39.937 38.000 0.216 0.000 1.216 103 I HN 0.646 nan 8.210 nan 0.000 0.442 104 D N 6.256 126.769 120.400 0.189 0.000 2.326 104 D HA 0.347 4.988 4.640 0.001 0.000 0.248 104 D C -0.094 176.313 176.300 0.179 0.000 1.001 104 D CA -0.195 53.914 54.000 0.182 0.000 0.961 104 D CB 0.951 41.822 40.800 0.119 0.000 1.183 104 D HN 0.574 nan 8.370 nan 0.000 0.502 105 N N -0.168 118.632 118.700 0.166 0.000 2.714 105 N HA -0.147 4.594 4.740 0.001 0.000 0.252 105 N C 0.015 175.593 175.510 0.114 0.000 1.014 105 N CA 0.365 53.494 53.050 0.132 0.000 0.735 105 N CB -0.916 37.635 38.487 0.107 0.000 0.924 105 N HN 0.207 nan 8.380 nan 0.000 0.540 106 V N -1.868 118.117 119.914 0.119 0.000 3.406 106 V HA 0.242 4.363 4.120 0.001 0.000 0.266 106 V C 0.509 176.611 176.094 0.013 0.000 1.697 106 V CA 0.248 62.568 62.300 0.032 0.000 1.046 106 V CB 0.537 32.370 31.823 0.016 0.000 0.879 106 V HN 0.205 nan 8.190 nan 0.000 0.399 107 L N 0.338 121.609 121.223 0.079 0.000 2.301 107 L HA 0.803 5.143 4.340 0.001 0.000 0.249 107 L C -1.178 175.779 176.870 0.146 0.000 1.069 107 L CA -1.163 53.679 54.840 0.004 0.000 0.865 107 L CB 2.515 44.406 42.059 -0.280 0.000 1.467 107 L HN -0.022 nan 8.230 nan 0.000 0.419 108 V N -1.742 118.239 119.914 0.112 0.000 2.482 108 V HA 0.302 4.422 4.120 0.001 0.000 0.295 108 V C -0.050 176.270 176.094 0.377 0.000 1.026 108 V CA -1.196 61.272 62.300 0.280 0.000 0.856 108 V CB 1.093 33.057 31.823 0.236 0.000 1.001 108 V HN 0.942 nan 8.190 nan 0.000 0.424 109 C N 6.724 126.396 119.300 0.619 0.000 2.531 109 C HA 0.241 4.701 4.460 0.001 0.000 0.401 109 C C -0.277 175.018 174.990 0.509 0.000 1.473 109 C CA -0.022 59.392 59.018 0.660 0.000 1.472 109 C CB -0.299 27.676 27.740 0.391 0.000 2.429 109 C HN 0.879 nan 8.230 nan 0.000 0.620 110 P HA -0.151 nan 4.420 nan 0.000 0.218 110 P C 0.317 177.693 177.300 0.126 0.000 1.146 110 P CA 1.484 64.615 63.100 0.052 0.000 0.820 110 P CB -0.153 31.272 31.700 -0.458 0.000 0.778 111 N N -0.842 118.090 118.700 0.387 0.000 2.470 111 N HA 0.025 4.765 4.740 0.001 0.000 0.268 111 N C 0.953 176.672 175.510 0.348 0.000 1.136 111 N CA 0.220 53.476 53.050 0.344 0.000 0.961 111 N CB 0.314 39.055 38.487 0.423 0.000 1.067 111 N HN -0.125 nan 8.380 nan 0.000 0.468 112 S N 2.402 118.208 115.700 0.176 0.000 2.522 112 S HA 0.005 4.475 4.470 0.001 0.000 0.227 112 S C 0.991 175.687 174.600 0.160 0.000 0.986 112 S CA 0.181 58.437 58.200 0.094 0.000 0.929 112 S CB -0.096 63.102 63.200 -0.005 0.000 0.769 112 S HN 0.585 nan 8.310 nan 0.000 0.529 113 N N 0.849 119.646 118.700 0.162 0.000 2.276 113 N HA 0.224 4.964 4.740 0.001 0.000 0.212 113 N C -0.421 175.163 175.510 0.123 0.000 1.127 113 N CA -0.203 52.920 53.050 0.122 0.000 0.834 113 N CB 0.115 38.655 38.487 0.088 0.000 1.014 113 N HN 0.458 nan 8.380 nan 0.000 0.491 114 C N 0.099 119.503 119.300 0.173 0.000 2.459 114 C HA 0.346 4.806 4.460 0.001 0.000 0.374 114 C C 2.016 177.007 174.990 0.002 0.000 1.241 114 C CA -0.673 58.382 59.018 0.061 0.000 2.352 114 C CB -0.204 27.528 27.740 -0.014 0.000 2.490 114 C HN 0.369 nan 8.230 nan 0.000 0.583 115 I N 3.488 124.013 120.570 -0.075 0.000 3.684 115 I HA 0.054 4.224 4.170 0.001 0.000 0.304 115 I C 2.172 178.132 176.117 -0.260 0.000 1.278 115 I CA 1.246 62.476 61.300 -0.117 0.000 1.272 115 I CB -0.049 37.890 38.000 -0.102 0.000 1.029 115 I HN 0.823 nan 8.210 nan 0.000 0.458 116 S N -1.353 114.122 115.700 -0.376 0.000 2.561 116 S HA -0.066 4.404 4.470 0.001 0.000 0.225 116 S C 1.730 176.117 174.600 -0.356 0.000 0.977 116 S CA 0.560 58.466 58.200 -0.490 0.000 0.926 116 S CB -0.602 62.337 63.200 -0.435 0.000 0.769 116 S HN 0.507 nan 8.310 nan 0.000 0.533 117 H N 1.014 120.047 119.070 -0.062 0.000 2.388 117 H HA 0.423 4.980 4.556 0.001 0.000 0.304 117 H C 2.562 177.868 175.328 -0.038 0.000 1.049 117 H CA 1.044 57.077 56.048 -0.025 0.000 1.371 117 H CB -0.690 29.072 29.762 0.001 0.000 1.436 117 H HN 0.538 nan 8.280 nan 0.000 0.544 118 A N 1.807 124.670 122.820 0.072 0.000 1.840 118 A HA -0.065 4.255 4.320 0.001 0.000 0.214 118 A C 1.153 178.726 177.584 -0.019 0.000 1.198 118 A CA 0.604 52.655 52.037 0.023 0.000 0.608 118 A CB -0.106 18.902 19.000 0.014 0.000 0.839 118 A HN 0.187 nan 8.150 nan 0.000 0.443 119 E N 0.153 120.314 120.200 -0.064 0.000 2.392 119 E HA 0.259 4.609 4.350 0.001 0.000 0.259 119 E C -2.348 174.206 176.600 -0.076 0.000 1.108 119 E CA -1.935 54.420 56.400 -0.076 0.000 0.916 119 E CB -0.367 29.267 29.700 -0.110 0.000 0.989 119 E HN 0.092 nan 8.360 nan 0.000 0.432 120 P HA 0.060 nan 4.420 nan 0.000 0.244 120 P C -1.021 176.256 177.300 -0.038 0.000 1.769 120 P CA 0.126 63.207 63.100 -0.033 0.000 1.102 120 P CB 0.078 31.769 31.700 -0.016 0.000 1.937 121 V N -0.880 118.997 119.914 -0.062 0.000 3.147 121 V HA 0.679 4.800 4.120 0.001 0.000 0.306 121 V C -0.084 176.002 176.094 -0.013 0.000 1.209 121 V CA -1.249 61.025 62.300 -0.042 0.000 1.023 121 V CB 1.921 33.672 31.823 -0.120 0.000 1.059 121 V HN 0.250 nan 8.190 nan 0.000 0.435 122 S N 1.438 117.175 115.700 0.061 0.000 2.601 122 S HA 0.596 5.067 4.470 0.001 0.000 0.271 122 S C 0.500 175.190 174.600 0.149 0.000 1.305 122 S CA 0.117 58.373 58.200 0.093 0.000 1.022 122 S CB 1.138 64.397 63.200 0.098 0.000 0.940 122 S HN 1.989 nan 8.310 nan 0.000 0.525 123 S N 1.026 116.819 115.700 0.156 0.000 2.606 123 S HA 0.558 5.029 4.470 0.001 0.000 0.257 123 S C 0.043 174.732 174.600 0.149 0.000 1.327 123 S CA -0.264 58.052 58.200 0.193 0.000 0.984 123 S CB 0.641 64.068 63.200 0.378 0.000 0.941 123 S HN 1.412 nan 8.310 nan 0.000 0.576 124 S N 0.360 116.026 115.700 -0.055 0.000 2.546 124 S HA 0.497 4.968 4.470 0.001 0.000 0.303 124 S C -1.927 172.421 174.600 -0.421 0.000 1.067 124 S CA -0.779 57.368 58.200 -0.088 0.000 0.944 124 S CB -0.337 62.783 63.200 -0.134 0.000 1.155 124 S HN 0.595 nan 8.310 nan 0.000 0.449 125 F N 2.938 122.908 119.950 0.033 0.000 2.540 125 F HA 0.792 5.320 4.527 0.001 0.000 0.317 125 F C 0.686 176.492 175.800 0.009 0.000 1.104 125 F CA -0.539 57.475 58.000 0.024 0.000 0.913 125 F CB 2.008 41.044 39.000 0.059 0.000 1.170 125 F HN 0.725 nan 8.300 nan 0.000 0.450 126 A N 1.818 124.703 122.820 0.108 0.000 2.259 126 A HA 0.794 5.115 4.320 0.001 0.000 0.278 126 A C -0.866 176.776 177.584 0.097 0.000 1.107 126 A CA -0.524 51.551 52.037 0.063 0.000 0.828 126 A CB 0.660 19.663 19.000 0.005 0.000 1.111 126 A HN 0.543 nan 8.150 nan 0.000 0.498 127 V N 1.422 121.372 119.914 0.060 0.000 2.444 127 V HA 0.495 4.615 4.120 0.001 0.000 0.294 127 V C -0.031 176.083 176.094 0.034 0.000 1.022 127 V CA -0.699 61.633 62.300 0.054 0.000 0.850 127 V CB 1.316 33.162 31.823 0.039 0.000 0.992 127 V HN 0.837 nan 8.190 nan 0.000 0.426 128 R N 3.558 124.081 120.500 0.039 0.000 2.393 128 R HA 0.430 4.770 4.340 0.001 0.000 0.315 128 R C -0.654 175.663 176.300 0.029 0.000 0.952 128 R CA -0.695 55.422 56.100 0.028 0.000 0.842 128 R CB 1.656 31.973 30.300 0.028 0.000 1.163 128 R HN 0.667 nan 8.270 nan 0.000 0.450 129 K N 4.866 125.276 120.400 0.018 0.000 2.292 129 K HA 0.235 4.555 4.320 0.001 0.000 0.290 129 K C 0.191 176.804 176.600 0.021 0.000 1.083 129 K CA 0.003 56.299 56.287 0.015 0.000 0.918 129 K CB 1.031 33.535 32.500 0.006 0.000 1.089 129 K HN 0.280 nan 8.250 nan 0.000 0.473 130 R N 0.828 121.347 120.500 0.031 0.000 2.875 130 R HA 0.392 4.732 4.340 0.001 0.000 0.251 130 R C 0.748 177.066 176.300 0.030 0.000 1.123 130 R CA -0.540 55.579 56.100 0.031 0.000 1.064 130 R CB 1.302 31.625 30.300 0.040 0.000 1.205 130 R HN 0.608 nan 8.270 nan 0.000 0.503 131 A N 0.523 123.358 122.820 0.025 0.000 1.935 131 A HA -0.115 4.206 4.320 0.001 0.000 0.214 131 A C 1.722 179.322 177.584 0.027 0.000 1.178 131 A CA 0.994 53.044 52.037 0.022 0.000 0.640 131 A CB -0.383 18.627 19.000 0.017 0.000 0.825 131 A HN 0.720 nan 8.150 nan 0.000 0.447 132 N N 0.628 119.345 118.700 0.027 0.000 2.135 132 N HA -0.074 4.666 4.740 0.001 0.000 0.186 132 N C -0.556 174.975 175.510 0.036 0.000 1.027 132 N CA 1.732 54.796 53.050 0.024 0.000 0.849 132 N CB 0.011 38.508 38.487 0.017 0.000 1.002 132 N HN 0.663 nan 8.380 nan 0.000 0.425 133 D N -1.383 119.050 120.400 0.055 0.000 2.785 133 D HA 0.091 4.732 4.640 0.001 0.000 0.239 133 D C -0.330 176.046 176.300 0.126 0.000 1.142 133 D CA -0.662 53.404 54.000 0.111 0.000 0.734 133 D CB 0.259 41.080 40.800 0.036 0.000 1.820 133 D HN 0.189 nan 8.370 nan 0.000 0.461 134 I N -0.121 120.548 120.570 0.165 0.000 2.598 134 I HA 0.615 4.786 4.170 0.001 0.000 0.284 134 I C -0.041 176.174 176.117 0.163 0.000 1.140 134 I CA -0.453 60.912 61.300 0.109 0.000 1.420 134 I CB 0.763 38.778 38.000 0.025 0.000 1.387 134 I HN 0.551 nan 8.210 nan 0.000 0.553 135 A N 7.738 130.623 122.820 0.108 0.000 2.312 135 A HA 0.790 5.110 4.320 0.001 0.000 0.328 135 A C -0.370 177.280 177.584 0.110 0.000 1.158 135 A CA -0.827 51.279 52.037 0.116 0.000 0.821 135 A CB 0.986 20.043 19.000 0.094 0.000 1.170 135 A HN 0.821 nan 8.150 nan 0.000 0.490 136 L N 1.265 122.576 121.223 0.148 0.000 2.309 136 L HA 0.568 4.909 4.340 0.001 0.000 0.282 136 L C 0.092 177.093 176.870 0.219 0.000 1.036 136 L CA -0.790 54.171 54.840 0.201 0.000 0.806 136 L CB 1.361 43.557 42.059 0.228 0.000 1.220 136 L HN 0.657 nan 8.230 nan 0.000 0.429 137 K N 1.383 121.877 120.400 0.156 0.000 2.164 137 K HA 0.423 4.744 4.320 0.001 0.000 0.258 137 K C -0.961 175.607 176.600 -0.053 0.000 0.951 137 K CA -0.323 55.976 56.287 0.019 0.000 0.844 137 K CB 1.338 33.814 32.500 -0.039 0.000 1.099 137 K HN 0.596 nan 8.250 nan 0.000 0.435 138 C N 3.866 123.056 119.300 -0.184 0.000 2.662 138 C HA 0.093 4.554 4.460 0.001 0.000 0.420 138 C C 1.799 176.575 174.990 -0.356 0.000 1.314 138 C CA -0.132 58.653 59.018 -0.389 0.000 1.963 138 C CB 0.158 27.753 27.740 -0.241 0.000 2.686 138 C HN 0.981 nan 8.230 nan 0.000 0.609 139 K N 1.127 121.239 120.400 -0.479 0.000 2.116 139 K HA -0.056 4.264 4.320 0.001 0.000 0.203 139 K C 0.903 177.186 176.600 -0.528 0.000 1.052 139 K CA 1.699 57.685 56.287 -0.500 0.000 0.952 139 K CB -0.025 32.076 32.500 -0.665 0.000 0.729 139 K HN 0.809 nan 8.250 nan 0.000 0.446 140 Y N 0.054 120.224 120.300 -0.218 0.000 2.197 140 Y HA -0.140 4.410 4.550 0.001 0.000 0.281 140 Y C 2.772 178.592 175.900 -0.133 0.000 1.099 140 Y CA 0.948 58.954 58.100 -0.156 0.000 1.092 140 Y CB -0.922 37.444 38.460 -0.156 0.000 1.028 140 Y HN 0.297 nan 8.280 nan 0.000 0.489 141 C N 0.286 119.609 119.300 0.039 0.000 2.432 141 C HA 0.006 4.466 4.460 0.001 0.000 0.282 141 C C 0.738 175.689 174.990 -0.065 0.000 1.388 141 C CA 0.320 59.334 59.018 -0.006 0.000 1.777 141 C CB -1.344 26.407 27.740 0.017 0.000 1.882 141 C HN 0.660 nan 8.230 nan 0.000 0.520 142 E N 0.039 120.167 120.200 -0.120 0.000 2.298 142 E HA -0.170 4.181 4.350 0.001 0.000 0.235 142 E C -0.815 175.672 176.600 -0.189 0.000 1.167 142 E CA 0.525 56.841 56.400 -0.140 0.000 0.708 142 E CB -1.236 28.407 29.700 -0.096 0.000 1.236 142 E HN 0.803 nan 8.360 nan 0.000 0.386 143 K N 0.971 121.177 120.400 -0.323 0.000 2.613 143 K HA 0.232 4.552 4.320 0.001 0.000 0.248 143 K C -0.763 175.381 176.600 -0.760 0.000 0.959 143 K CA -0.464 55.496 56.287 -0.545 0.000 0.855 143 K CB 1.342 33.404 32.500 -0.731 0.000 1.143 143 K HN 0.079 nan 8.250 nan 0.000 0.437 144 E N 3.049 123.024 120.200 -0.374 0.000 2.614 144 E HA -0.030 4.320 4.350 0.001 0.000 0.245 144 E C -0.828 175.732 176.600 -0.066 0.000 1.039 144 E CA 0.804 57.105 56.400 -0.166 0.000 0.948 144 E CB 0.254 29.931 29.700 -0.038 0.000 0.937 144 E HN 0.359 nan 8.360 nan 0.000 0.498 145 F N 1.942 121.954 119.950 0.103 0.000 2.507 145 F HA 0.145 4.672 4.527 0.000 0.000 0.328 145 F C 0.887 176.701 175.800 0.024 0.000 1.136 145 F CA -1.271 56.767 58.000 0.062 0.000 0.930 145 F CB 1.594 40.646 39.000 0.086 0.000 1.166 145 F HN 0.395 nan 8.300 nan 0.000 0.436 146 S N 0.616 116.425 115.700 0.182 0.000 2.572 146 S HA -0.112 4.358 4.470 0.001 0.000 0.262 146 S C 0.829 175.422 174.600 -0.010 0.000 1.375 146 S CA 0.197 58.424 58.200 0.046 0.000 0.996 146 S CB 0.397 63.552 63.200 -0.074 0.000 0.892 146 S HN 0.846 nan 8.310 nan 0.000 0.562 147 H N -0.112 118.928 119.070 -0.050 0.000 2.525 147 H HA 0.251 4.807 4.556 0.001 0.000 0.275 147 H C 1.145 176.411 175.328 -0.102 0.000 0.984 147 H CA 0.937 56.918 56.048 -0.112 0.000 1.264 147 H CB -0.669 28.988 29.762 -0.175 0.000 1.432 147 H HN 0.610 nan 8.280 nan 0.000 0.549 148 N N 0.180 118.534 118.700 -0.576 0.000 2.515 148 N HA -0.025 4.715 4.740 0.001 0.000 0.185 148 N C 1.151 176.557 175.510 -0.175 0.000 1.109 148 N CA 0.714 53.560 53.050 -0.339 0.000 0.903 148 N CB 0.751 39.006 38.487 -0.386 0.000 0.969 148 N HN 0.328 nan 8.380 nan 0.000 0.450 149 V N -0.612 119.207 119.914 -0.158 0.000 3.539 149 V HA 0.216 4.336 4.120 0.001 0.000 0.262 149 V C 0.135 176.156 176.094 -0.120 0.000 1.381 149 V CA 0.048 62.270 62.300 -0.129 0.000 1.060 149 V CB 0.475 32.209 31.823 -0.148 0.000 0.842 149 V HN -0.116 nan 8.190 nan 0.000 0.445 150 V N 2.508 122.354 119.914 -0.114 0.000 2.715 150 V HA 0.210 4.330 4.120 0.001 0.000 0.299 150 V C 0.525 176.566 176.094 -0.088 0.000 1.054 150 V CA 0.110 62.338 62.300 -0.120 0.000 1.077 150 V CB 1.161 32.860 31.823 -0.206 0.000 0.972 150 V HN 0.240 nan 8.190 nan 0.000 0.484 151 L N 3.133 124.317 121.223 -0.066 0.000 2.569 151 L HA 0.793 5.133 4.340 0.001 0.000 0.247 151 L C 0.471 177.315 176.870 -0.043 0.000 1.135 151 L CA -0.387 54.428 54.840 -0.043 0.000 0.812 151 L CB 1.144 43.187 42.059 -0.027 0.000 1.431 151 L HN 0.778 nan 8.230 nan 0.000 0.499 152 A N 0.065 122.861 122.820 -0.041 0.000 2.435 152 A HA 0.661 4.982 4.320 0.001 0.000 0.296 152 A C -1.071 176.491 177.584 -0.037 0.000 1.147 152 A CA -0.770 51.235 52.037 -0.053 0.000 0.775 152 A CB 1.464 20.400 19.000 -0.106 0.000 1.340 152 A HN 0.707 nan 8.150 nan 0.000 0.427 153 N N 0.000 118.677 118.700 -0.038 0.000 1.763 153 N HA 0.000 4.741 4.740 0.001 0.000 0.220 153 N CA 0.000 53.038 53.050 -0.019 0.000 0.885 153 N CB 0.000 38.499 38.487 0.020 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667