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 2zau_1_C DATA FIRST_RESID 28 DATA SEQUENCE GFNIYTDEST LVSIGXXAGV YEHNGIIWVY TVDIITPVVN DPYLWGAIST DATA SEQUENCE ANALSDVYAM GGIPVNALAI ScFNNcXXXI EIFREVIRGA LDKLREAKTV DATA SEQUENCE LLGGHTIDDK EPKFGLSVAG ICPEGKYITQ SGAQVGQLLI LTKPIGTGIL DATA SEQUENCE IKGLKEGILK EEDINEAIEN MLALNDKARN LMLSLDATAC TDVTGFGLLG DATA SEQUENCE HAWNICKNSN IGARIFFEKV PYYQLSENLV KKKIYPKGAI ENLNFVKNYL DATA SEQUENCE KSNLDNWKLI LLSDPVTSGG LLFTINKEKL EKIDETAKEL EVNYWIIGET DATA SEQUENCE IAENVLEVL 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 28 G HA2 0.000 nan 3.960 nan 0.000 0.244 28 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 28 G C 0.000 174.998 174.900 0.164 0.000 0.946 28 G CA 0.000 45.166 45.100 0.109 0.000 0.502 29 F N 3.691 123.642 119.950 0.002 0.000 2.438 29 F HA 0.667 5.194 4.527 0.000 0.000 0.360 29 F C -0.600 175.174 175.800 -0.043 0.000 1.118 29 F CA -1.393 56.599 58.000 -0.014 0.000 1.164 29 F CB 0.254 39.240 39.000 -0.022 0.000 1.131 29 F HN 0.145 nan 8.300 nan 0.000 0.527 30 N N 7.170 125.587 118.700 -0.471 0.000 2.225 30 N HA 0.525 5.265 4.740 0.000 0.000 0.298 30 N C -1.281 173.766 175.510 -0.771 0.000 1.076 30 N CA -0.456 52.240 53.050 -0.590 0.000 0.792 30 N CB 2.428 40.806 38.487 -0.182 0.000 1.498 30 N HN 0.476 nan 8.380 nan 0.000 0.474 31 I N 1.932 121.914 120.570 -0.980 0.000 2.499 31 I HA 0.397 4.567 4.170 0.000 0.000 0.288 31 I C -1.321 174.306 176.117 -0.816 0.000 1.048 31 I CA -0.707 60.175 61.300 -0.697 0.000 1.062 31 I CB 1.224 38.922 38.000 -0.503 0.000 1.238 31 I HN 0.357 nan 8.210 nan 0.000 0.426 32 Y N 3.001 123.241 120.300 -0.099 0.000 2.442 32 Y HA 0.606 5.156 4.550 0.000 0.000 0.344 32 Y C 0.288 176.166 175.900 -0.037 0.000 0.976 32 Y CA -0.924 57.139 58.100 -0.061 0.000 1.040 32 Y CB 2.370 40.801 38.460 -0.048 0.000 1.228 32 Y HN 0.531 nan 8.280 nan 0.000 0.451 33 T N -1.358 113.261 114.554 0.108 0.000 2.916 33 T HA 0.725 5.075 4.350 0.000 0.000 0.292 33 T C -1.467 173.280 174.700 0.078 0.000 1.055 33 T CA -0.731 61.410 62.100 0.069 0.000 1.009 33 T CB 2.566 71.452 68.868 0.029 0.000 1.118 33 T HN 0.624 nan 8.240 nan 0.000 0.497 34 D N 0.211 120.657 120.400 0.077 0.000 2.947 34 D HA 0.518 5.158 4.640 0.000 0.000 0.224 34 D C -1.499 174.861 176.300 0.100 0.000 1.230 34 D CA -0.361 53.704 54.000 0.109 0.000 0.871 34 D CB 1.705 42.586 40.800 0.135 0.000 1.671 34 D HN 0.880 nan 8.370 nan 0.000 0.507 35 E N 0.859 121.139 120.200 0.134 0.000 2.372 35 E HA 0.714 5.064 4.350 0.000 0.000 0.279 35 E C -1.685 174.980 176.600 0.108 0.000 0.946 35 E CA -0.872 55.580 56.400 0.086 0.000 0.769 35 E CB 1.558 31.284 29.700 0.044 0.000 1.230 35 E HN 0.297 nan 8.360 nan 0.000 0.442 36 S N 0.682 116.391 115.700 0.016 0.000 2.570 36 S HA 0.857 5.327 4.470 0.000 0.000 0.270 36 S C -0.980 173.594 174.600 -0.044 0.000 1.149 36 S CA -0.802 57.355 58.200 -0.072 0.000 0.837 36 S CB 1.727 64.813 63.200 -0.190 0.000 1.124 36 S HN 0.588 nan 8.310 nan 0.000 0.465 37 T N 1.874 116.383 114.554 -0.076 0.000 2.916 37 T HA 0.672 5.022 4.350 0.000 0.000 0.298 37 T C -1.702 173.055 174.700 0.095 0.000 1.031 37 T CA -0.495 61.608 62.100 0.005 0.000 0.993 37 T CB 1.403 70.260 68.868 -0.018 0.000 1.045 37 T HN 0.812 nan 8.240 nan 0.000 0.454 38 L N 3.700 125.007 121.223 0.141 0.000 2.385 38 L HA 0.843 5.183 4.340 0.000 0.000 0.273 38 L C -1.522 175.410 176.870 0.103 0.000 0.990 38 L CA -0.596 54.361 54.840 0.195 0.000 0.821 38 L CB 1.786 43.948 42.059 0.171 0.000 1.279 38 L HN 0.482 nan 8.230 nan 0.000 0.412 39 V N 3.989 123.968 119.914 0.107 0.000 2.409 39 V HA 0.578 4.698 4.120 0.000 0.000 0.290 39 V C -0.266 175.880 176.094 0.086 0.000 1.017 39 V CA -0.391 61.955 62.300 0.077 0.000 0.841 39 V CB 1.603 33.466 31.823 0.066 0.000 1.003 39 V HN 0.866 nan 8.190 nan 0.000 0.426 40 S N 5.030 120.766 115.700 0.060 0.000 2.475 40 S HA 0.642 5.112 4.470 0.000 0.000 0.298 40 S C 0.696 175.328 174.600 0.053 0.000 1.119 40 S CA -0.525 57.707 58.200 0.053 0.000 1.085 40 S CB 1.752 64.963 63.200 0.018 0.000 1.028 40 S HN 0.616 nan 8.310 nan 0.000 0.489 41 I N 0.927 121.535 120.570 0.063 0.000 4.312 41 I HA 0.301 4.471 4.170 0.000 0.000 0.324 41 I C 1.177 177.327 176.117 0.054 0.000 1.298 41 I CA -0.017 61.320 61.300 0.062 0.000 1.231 41 I CB 0.366 38.413 38.000 0.078 0.000 1.152 41 I HN 0.662 nan 8.210 nan 0.000 0.421 46 G N -0.356 108.570 108.800 0.209 0.000 2.495 46 G HA2 0.719 4.679 3.960 0.000 0.000 0.294 46 G HA3 0.719 4.679 3.960 0.000 0.000 0.294 46 G C -1.755 173.321 174.900 0.294 0.000 1.397 46 G CA 0.006 45.240 45.100 0.223 0.000 0.790 46 G HN 1.490 nan 8.290 nan 0.000 0.486 47 V N 0.187 120.243 119.914 0.236 0.000 2.638 47 V HA 0.649 4.769 4.120 0.000 0.000 0.306 47 V C -1.501 174.740 176.094 0.245 0.000 1.052 47 V CA -0.756 61.638 62.300 0.157 0.000 0.885 47 V CB 1.670 33.467 31.823 -0.043 0.000 0.999 47 V HN 0.866 nan 8.190 nan 0.000 0.424 48 Y N 3.116 123.494 120.300 0.130 0.000 2.361 48 Y HA 0.700 5.250 4.550 -0.000 0.000 0.337 48 Y C -0.499 175.484 175.900 0.139 0.000 0.965 48 Y CA -0.578 57.621 58.100 0.165 0.000 1.091 48 Y CB 1.747 40.400 38.460 0.321 0.000 1.182 48 Y HN 0.698 nan 8.280 nan 0.000 0.450 49 E N 5.768 125.745 120.200 -0.371 0.000 2.210 49 E HA 0.256 4.606 4.350 0.000 0.000 0.266 49 E C -1.921 174.388 176.600 -0.484 0.000 0.883 49 E CA -0.517 55.689 56.400 -0.324 0.000 0.761 49 E CB 1.322 30.916 29.700 -0.176 0.000 1.156 49 E HN 0.996 nan 8.360 nan 0.000 0.412 50 H N 5.066 123.883 119.070 -0.422 0.000 3.181 50 H HA 0.183 4.739 4.556 0.000 0.000 0.331 50 H C -0.579 174.689 175.328 -0.100 0.000 0.988 50 H CA -0.509 55.361 56.048 -0.296 0.000 1.449 50 H CB 0.394 29.980 29.762 -0.293 0.000 1.749 50 H HN 0.525 nan 8.280 nan 0.000 0.501 51 N N 3.660 122.322 118.700 -0.063 0.000 2.714 51 N HA -0.209 4.531 4.740 0.000 0.000 0.252 51 N C 1.113 176.556 175.510 -0.110 0.000 1.014 51 N CA 1.785 54.756 53.050 -0.132 0.000 0.735 51 N CB -1.227 37.095 38.487 -0.276 0.000 0.924 51 N HN 1.104 nan 8.380 nan 0.000 0.540 52 G N -1.971 106.783 108.800 -0.077 0.000 2.254 52 G HA2 -0.304 3.656 3.960 0.000 0.000 0.225 52 G HA3 -0.304 3.656 3.960 0.000 0.000 0.225 52 G C 0.009 174.866 174.900 -0.072 0.000 1.003 52 G CA 0.201 45.261 45.100 -0.068 0.000 0.622 52 G HN 0.508 nan 8.290 nan 0.000 0.507 53 I N 1.771 122.301 120.570 -0.067 0.000 2.437 53 I HA 0.722 4.892 4.170 0.000 0.000 0.298 53 I C -0.081 176.001 176.117 -0.058 0.000 0.984 53 I CA -1.870 59.387 61.300 -0.072 0.000 1.214 53 I CB 1.186 39.163 38.000 -0.038 0.000 1.365 53 I HN 0.150 nan 8.210 nan 0.000 0.469 54 I N 6.794 127.289 120.570 -0.126 0.000 2.406 54 I HA 0.285 4.455 4.170 0.000 0.000 0.290 54 I C -1.350 174.686 176.117 -0.135 0.000 0.999 54 I CA -0.459 60.780 61.300 -0.102 0.000 1.124 54 I CB 1.159 39.065 38.000 -0.156 0.000 1.289 54 I HN 0.528 nan 8.210 nan 0.000 0.441 55 W N 6.052 127.296 121.300 -0.093 0.000 2.606 55 W HA 0.638 5.298 4.660 -0.000 0.000 0.332 55 W C -0.536 175.773 176.519 -0.350 0.000 1.052 55 W CA -0.692 56.527 57.345 -0.210 0.000 1.223 55 W CB 1.838 31.177 29.460 -0.201 0.000 1.383 55 W HN 0.155 nan 8.180 nan 0.000 0.524 56 V N 0.829 120.630 119.914 -0.189 0.000 2.680 56 V HA 0.646 4.766 4.120 0.000 0.000 0.309 56 V C -1.580 174.317 176.094 -0.327 0.000 1.052 56 V CA -1.435 60.775 62.300 -0.150 0.000 0.908 56 V CB 1.392 33.240 31.823 0.041 0.000 1.001 56 V HN 0.467 nan 8.190 nan 0.000 0.431 57 Y N 1.913 122.295 120.300 0.137 0.000 2.425 57 Y HA 0.830 5.380 4.550 0.000 0.000 0.344 57 Y C 0.569 176.507 175.900 0.062 0.000 0.969 57 Y CA -0.267 57.884 58.100 0.085 0.000 1.052 57 Y CB 2.453 40.939 38.460 0.043 0.000 1.215 57 Y HN 1.041 nan 8.280 nan 0.000 0.451 58 T N -0.757 113.906 114.554 0.182 0.000 2.864 58 T HA 0.804 5.154 4.350 0.000 0.000 0.299 58 T C -1.767 172.977 174.700 0.073 0.000 1.166 58 T CA -0.951 61.216 62.100 0.111 0.000 1.007 58 T CB 1.678 70.592 68.868 0.076 0.000 1.219 58 T HN 0.608 nan 8.240 nan 0.000 0.506 59 V N 0.487 120.431 119.914 0.050 0.000 2.808 59 V HA 0.701 4.821 4.120 0.000 0.000 0.308 59 V C -2.029 174.073 176.094 0.013 0.000 1.099 59 V CA -0.432 61.880 62.300 0.019 0.000 0.920 59 V CB 1.925 33.757 31.823 0.015 0.000 1.014 59 V HN 1.131 nan 8.190 nan 0.000 0.425 60 D N 5.607 126.000 120.400 -0.013 0.000 2.891 60 D HA 0.453 5.093 4.640 0.000 0.000 0.224 60 D C -1.136 175.144 176.300 -0.033 0.000 1.321 60 D CA -0.101 53.895 54.000 -0.006 0.000 0.929 60 D CB 1.964 42.770 40.800 0.010 0.000 1.551 60 D HN 0.766 nan 8.370 nan 0.000 0.574 61 I N 0.979 121.543 120.570 -0.011 0.000 2.689 61 I HA 0.718 4.888 4.170 0.000 0.000 0.299 61 I C -0.660 175.507 176.117 0.084 0.000 1.059 61 I CA -0.954 60.345 61.300 -0.002 0.000 1.055 61 I CB 2.340 40.329 38.000 -0.017 0.000 1.243 61 I HN 0.272 nan 8.210 nan 0.000 0.425 62 I N 1.061 121.741 120.570 0.182 0.000 2.969 62 I HA 0.655 4.825 4.170 0.000 0.000 0.307 62 I C 0.108 176.488 176.117 0.438 0.000 1.149 62 I CA -0.635 60.817 61.300 0.253 0.000 1.008 62 I CB 2.339 40.487 38.000 0.248 0.000 1.232 62 I HN 0.777 nan 8.210 nan 0.000 0.435 63 T N 0.402 115.130 114.554 0.290 0.000 2.788 63 T HA 0.485 4.835 4.350 0.000 0.000 0.287 63 T C -2.557 172.148 174.700 0.010 0.000 1.007 63 T CA -1.504 60.721 62.100 0.208 0.000 1.005 63 T CB 0.451 69.349 68.868 0.050 0.000 1.012 63 T HN 0.486 nan 8.240 nan 0.000 0.530 64 P HA 0.127 nan 4.420 nan 0.000 0.266 64 P C 0.795 177.797 177.300 -0.496 0.000 1.195 64 P CA -0.254 62.075 63.100 -1.284 0.000 0.768 64 P CB 0.482 31.436 31.700 -1.243 0.000 0.838 65 V N 1.168 120.877 119.914 -0.342 0.000 3.572 65 V HA 0.211 4.331 4.120 0.000 0.000 0.260 65 V C 0.500 176.531 176.094 -0.104 0.000 1.324 65 V CA 0.433 62.662 62.300 -0.117 0.000 1.068 65 V CB 0.006 31.839 31.823 0.017 0.000 0.837 65 V HN 0.342 nan 8.190 nan 0.000 0.450 66 V N -2.698 117.141 119.914 -0.125 0.000 3.102 66 V HA 0.626 4.746 4.120 0.000 0.000 0.312 66 V C 0.604 176.631 176.094 -0.112 0.000 1.135 66 V CA -0.518 61.737 62.300 -0.074 0.000 1.022 66 V CB 1.660 33.484 31.823 0.002 0.000 1.056 66 V HN 0.067 nan 8.190 nan 0.000 0.436 67 N N 0.410 119.065 118.700 -0.076 0.000 2.396 67 N HA -0.049 4.691 4.740 0.000 0.000 0.180 67 N C 0.326 175.813 175.510 -0.038 0.000 1.028 67 N CA 0.837 53.839 53.050 -0.079 0.000 0.893 67 N CB 0.068 38.520 38.487 -0.059 0.000 0.967 67 N HN 0.875 nan 8.380 nan 0.000 0.440 68 D N 1.484 121.890 120.400 0.010 0.000 2.336 68 D HA 0.101 4.741 4.640 0.000 0.000 0.249 68 D C -1.641 174.731 176.300 0.119 0.000 1.213 68 D CA -1.940 52.096 54.000 0.060 0.000 0.870 68 D CB 1.776 42.627 40.800 0.085 0.000 1.076 68 D HN -0.016 nan 8.370 nan 0.000 0.483 69 P HA -0.179 nan 4.420 nan 0.000 0.216 69 P C 1.154 178.540 177.300 0.143 0.000 1.150 69 P CA 0.972 64.159 63.100 0.146 0.000 0.843 69 P CB -0.009 31.721 31.700 0.050 0.000 0.787 70 Y N 0.194 120.503 120.300 0.014 0.000 2.200 70 Y HA -0.146 4.404 4.550 0.000 0.000 0.290 70 Y C 2.025 177.941 175.900 0.026 0.000 1.137 70 Y CA 1.431 59.526 58.100 -0.007 0.000 1.163 70 Y CB -0.975 37.481 38.460 -0.007 0.000 0.988 70 Y HN -0.212 nan 8.280 nan 0.000 0.518 71 L N -1.373 120.016 121.223 0.276 0.000 2.093 71 L HA -0.218 4.122 4.340 0.000 0.000 0.208 71 L C 2.264 179.229 176.870 0.158 0.000 1.085 71 L CA 1.345 56.301 54.840 0.194 0.000 0.755 71 L CB -0.770 41.404 42.059 0.192 0.000 0.904 71 L HN 0.459 nan 8.230 nan 0.000 0.435 72 W N 1.293 122.569 121.300 -0.040 0.000 2.358 72 W HA -0.112 4.548 4.660 -0.000 0.000 0.303 72 W C 2.250 178.733 176.519 -0.060 0.000 1.208 72 W CA 1.423 58.744 57.345 -0.041 0.000 1.274 72 W CB -0.819 28.602 29.460 -0.064 0.000 1.138 72 W HN 0.054 nan 8.180 nan 0.000 0.515 73 G N 0.158 108.819 108.800 -0.231 0.000 2.418 73 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 73 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 73 G C 1.675 176.451 174.900 -0.206 0.000 1.158 73 G CA 1.755 46.582 45.100 -0.455 0.000 0.771 73 G HN 0.437 nan 8.290 nan 0.000 0.545 74 A N 0.667 123.350 122.820 -0.228 0.000 1.898 74 A HA 0.096 4.416 4.320 0.000 0.000 0.216 74 A C 2.404 179.989 177.584 0.001 0.000 1.181 74 A CA 1.206 53.158 52.037 -0.142 0.000 0.620 74 A CB -0.324 18.564 19.000 -0.188 0.000 0.819 74 A HN 0.371 nan 8.150 nan 0.000 0.442 75 I N -0.858 119.745 120.570 0.056 0.000 2.252 75 I HA -0.200 3.970 4.170 0.000 0.000 0.245 75 I C 2.818 179.010 176.117 0.125 0.000 1.102 75 I CA 1.466 62.833 61.300 0.113 0.000 1.385 75 I CB -0.295 37.802 38.000 0.162 0.000 1.064 75 I HN 0.399 nan 8.210 nan 0.000 0.414 76 S N 0.143 115.925 115.700 0.136 0.000 2.383 76 S HA -0.199 4.271 4.470 0.000 0.000 0.229 76 S C 2.067 176.723 174.600 0.093 0.000 1.030 76 S CA 2.271 60.552 58.200 0.136 0.000 1.002 76 S CB -0.319 62.972 63.200 0.152 0.000 0.829 76 S HN 0.426 nan 8.310 nan 0.000 0.467 77 T N 1.953 116.563 114.554 0.094 0.000 2.708 77 T HA 0.008 4.358 4.350 0.000 0.000 0.266 77 T C 2.092 176.833 174.700 0.070 0.000 1.037 77 T CA 1.380 63.522 62.100 0.070 0.000 1.146 77 T CB -0.759 68.147 68.868 0.063 0.000 0.865 77 T HN 0.535 nan 8.240 nan 0.000 0.435 78 A N 1.831 124.705 122.820 0.090 0.000 1.908 78 A HA -0.185 4.135 4.320 0.000 0.000 0.218 78 A C 2.143 179.803 177.584 0.126 0.000 1.181 78 A CA 2.190 54.303 52.037 0.126 0.000 0.627 78 A CB -0.965 18.109 19.000 0.122 0.000 0.818 78 A HN 0.547 nan 8.150 nan 0.000 0.445 79 N N 0.057 118.818 118.700 0.102 0.000 2.120 79 N HA -0.086 4.654 4.740 0.000 0.000 0.188 79 N C 1.705 177.253 175.510 0.064 0.000 1.024 79 N CA 1.983 55.087 53.050 0.090 0.000 0.852 79 N CB -0.334 38.207 38.487 0.091 0.000 1.003 79 N HN 0.361 nan 8.380 nan 0.000 0.424 80 A N 0.285 123.128 122.820 0.039 0.000 1.898 80 A HA -0.001 4.319 4.320 0.000 0.000 0.216 80 A C 2.243 179.813 177.584 -0.023 0.000 1.181 80 A CA 0.921 52.960 52.037 0.004 0.000 0.620 80 A CB -0.726 18.258 19.000 -0.026 0.000 0.819 80 A HN 0.364 nan 8.150 nan 0.000 0.442 81 L N -0.697 120.504 121.223 -0.037 0.000 2.141 81 L HA -0.129 4.211 4.340 0.000 0.000 0.209 81 L C 2.805 179.542 176.870 -0.223 0.000 1.094 81 L CA 1.217 55.939 54.840 -0.197 0.000 0.763 81 L CB -0.446 41.500 42.059 -0.190 0.000 0.908 81 L HN 0.465 nan 8.230 nan 0.000 0.437 82 S N -0.113 115.631 115.700 0.073 0.000 2.387 82 S HA -0.243 4.227 4.470 0.000 0.000 0.230 82 S C 1.660 176.323 174.600 0.105 0.000 1.035 82 S CA 1.661 59.987 58.200 0.211 0.000 1.014 82 S CB -0.275 63.029 63.200 0.174 0.000 0.836 82 S HN 0.434 nan 8.310 nan 0.000 0.466 83 D N 0.428 120.852 120.400 0.040 0.000 2.133 83 D HA -0.096 4.544 4.640 0.000 0.000 0.195 83 D C 2.038 178.351 176.300 0.022 0.000 0.997 83 D CA 1.403 55.429 54.000 0.043 0.000 0.840 83 D CB -0.361 40.463 40.800 0.040 0.000 0.947 83 D HN 0.345 nan 8.370 nan 0.000 0.452 84 V N 0.592 120.470 119.914 -0.061 0.000 2.323 84 V HA -0.227 3.893 4.120 0.000 0.000 0.244 84 V C 2.137 178.212 176.094 -0.033 0.000 1.041 84 V CA 1.174 63.421 62.300 -0.088 0.000 1.025 84 V CB -0.678 31.021 31.823 -0.206 0.000 0.656 84 V HN 0.103 nan 8.190 nan 0.000 0.451 85 Y N 1.022 121.330 120.300 0.014 0.000 2.165 85 Y HA -0.193 4.357 4.550 0.000 0.000 0.286 85 Y C 2.574 178.466 175.900 -0.013 0.000 1.155 85 Y CA 1.033 59.132 58.100 -0.002 0.000 1.164 85 Y CB -1.295 37.170 38.460 0.008 0.000 0.978 85 Y HN 0.203 nan 8.280 nan 0.000 0.513 86 A N -0.336 122.584 122.820 0.167 0.000 2.024 86 A HA -0.185 4.135 4.320 0.000 0.000 0.220 86 A C 2.026 179.626 177.584 0.026 0.000 1.164 86 A CA 1.697 53.788 52.037 0.091 0.000 0.643 86 A CB -0.790 18.265 19.000 0.092 0.000 0.806 86 A HN 0.491 nan 8.150 nan 0.000 0.451 87 M N -1.381 118.231 119.600 0.019 0.000 2.494 87 M HA 0.219 4.699 4.480 0.000 0.000 0.232 87 M C 1.265 177.544 176.300 -0.035 0.000 1.137 87 M CA 0.667 55.941 55.300 -0.044 0.000 1.012 87 M CB 0.324 32.931 32.600 0.012 0.000 1.567 87 M HN 0.576 nan 8.290 nan 0.000 0.486 88 G N 0.505 109.303 108.800 -0.003 0.000 2.159 88 G HA2 -0.191 3.769 3.960 0.000 0.000 0.256 88 G HA3 -0.191 3.769 3.960 0.000 0.000 0.256 88 G C 0.293 175.206 174.900 0.022 0.000 0.977 88 G CA -0.165 44.931 45.100 -0.007 0.000 0.652 88 G HN 0.623 nan 8.290 nan 0.000 0.531 89 G N -0.679 108.143 108.800 0.037 0.000 2.537 89 G HA2 0.597 4.557 3.960 0.000 0.000 0.273 89 G HA3 0.597 4.557 3.960 0.000 0.000 0.273 89 G C -0.055 174.854 174.900 0.014 0.000 1.189 89 G CA -0.756 44.346 45.100 0.003 0.000 0.881 89 G HN 0.637 nan 8.290 nan 0.000 0.535 90 I N 1.967 122.510 120.570 -0.045 0.000 2.354 90 I HA 0.219 4.389 4.170 0.000 0.000 0.286 90 I C -2.186 173.879 176.117 -0.086 0.000 1.007 90 I CA -1.933 59.350 61.300 -0.028 0.000 1.167 90 I CB 2.363 40.332 38.000 -0.052 0.000 1.320 90 I HN 0.195 nan 8.210 nan 0.000 0.458 91 P HA 0.041 nan 4.420 nan 0.000 0.268 91 P C 0.375 177.657 177.300 -0.029 0.000 1.204 91 P CA 0.063 63.097 63.100 -0.110 0.000 0.768 91 P CB 1.253 32.836 31.700 -0.196 0.000 0.842 92 V N 1.867 121.796 119.914 0.025 0.000 2.854 92 V HA 0.139 4.259 4.120 0.000 0.000 0.236 92 V C 0.519 176.675 176.094 0.103 0.000 1.157 92 V CA 1.185 63.534 62.300 0.081 0.000 1.187 92 V CB -0.382 31.546 31.823 0.174 0.000 0.949 92 V HN 0.647 nan 8.190 nan 0.000 0.488 93 N N -0.314 118.461 118.700 0.126 0.000 2.853 93 N HA 0.757 5.497 4.740 0.000 0.000 0.258 93 N C -0.929 174.623 175.510 0.071 0.000 1.444 93 N CA 0.082 53.188 53.050 0.092 0.000 0.837 93 N CB 2.034 40.582 38.487 0.102 0.000 1.489 93 N HN 0.330 nan 8.380 nan 0.000 0.529 94 A N -0.767 122.081 122.820 0.046 0.000 2.599 94 A HA 0.763 5.083 4.320 0.000 0.000 0.290 94 A C -2.161 175.432 177.584 0.015 0.000 1.101 94 A CA -0.600 51.454 52.037 0.028 0.000 0.674 94 A CB 1.136 20.142 19.000 0.010 0.000 1.277 94 A HN 0.640 nan 8.150 nan 0.000 0.419 95 L N 0.688 121.909 121.223 -0.003 0.000 2.385 95 L HA 0.787 5.127 4.340 0.000 0.000 0.273 95 L C 0.348 177.193 176.870 -0.041 0.000 0.990 95 L CA -0.023 54.813 54.840 -0.007 0.000 0.821 95 L CB 1.591 43.644 42.059 -0.010 0.000 1.279 95 L HN 1.201 nan 8.230 nan 0.000 0.412 96 A N 5.933 128.737 122.820 -0.025 0.000 2.388 96 A HA 0.683 5.003 4.320 0.000 0.000 0.257 96 A C -0.484 177.029 177.584 -0.119 0.000 1.095 96 A CA -0.081 51.889 52.037 -0.112 0.000 0.791 96 A CB -0.024 19.022 19.000 0.077 0.000 1.029 96 A HN 0.658 nan 8.150 nan 0.000 0.489 97 I N 2.213 122.587 120.570 -0.326 0.000 2.478 97 I HA 0.488 4.658 4.170 0.000 0.000 0.287 97 I C -0.002 175.969 176.117 -0.243 0.000 1.042 97 I CA -0.061 61.121 61.300 -0.196 0.000 1.067 97 I CB 2.111 40.027 38.000 -0.140 0.000 1.233 97 I HN 0.849 nan 8.210 nan 0.000 0.431 98 S N 2.825 118.480 115.700 -0.076 0.000 2.636 98 S HA 0.290 4.760 4.470 0.000 0.000 0.268 98 S C -0.166 174.345 174.600 -0.148 0.000 1.159 98 S CA -0.839 57.381 58.200 0.033 0.000 0.815 98 S CB 1.480 64.887 63.200 0.345 0.000 1.130 98 S HN 0.764 nan 8.310 nan 0.000 0.471 99 c N 0.702 119.248 118.600 -0.089 0.000 2.589 99 c HA 0.618 5.188 4.570 0.000 0.000 0.307 99 c C 0.835 174.736 174.090 -0.315 0.000 1.328 99 c CA -1.177 55.023 56.329 -0.214 0.000 1.742 99 c CB -2.882 39.611 42.510 -0.028 0.000 2.037 99 c HN 0.720 nan 8.230 nan 0.000 0.592 100 F N 2.029 121.659 119.950 -0.533 0.000 2.646 100 F HA 0.248 4.775 4.527 0.000 0.000 0.363 100 F C 1.121 176.768 175.800 -0.255 0.000 1.143 100 F CA 0.548 58.093 58.000 -0.760 0.000 1.356 100 F CB -0.179 38.051 39.000 -1.284 0.000 1.055 100 F HN 0.553 nan 8.300 nan 0.000 0.606 101 N N -0.228 118.535 118.700 0.104 0.000 2.955 101 N HA -0.327 4.413 4.740 0.000 0.000 0.230 101 N C -0.359 175.141 175.510 -0.017 0.000 0.891 101 N CA 1.963 55.056 53.050 0.073 0.000 1.002 101 N CB -1.968 36.563 38.487 0.073 0.000 1.063 101 N HN 0.791 nan 8.380 nan 0.000 0.601 102 N N -0.845 117.817 118.700 -0.063 0.000 2.159 102 N HA 0.365 5.105 4.740 0.000 0.000 0.217 102 N C -0.757 174.770 175.510 0.028 0.000 1.223 102 N CA 0.434 53.453 53.050 -0.051 0.000 0.896 102 N CB 1.052 39.458 38.487 -0.136 0.000 1.064 102 N HN 0.732 nan 8.380 nan 0.000 0.518 108 E N 2.057 122.317 120.200 0.101 0.000 2.268 108 E HA -0.006 4.344 4.350 0.000 0.000 0.195 108 E C 2.129 178.751 176.600 0.036 0.000 0.995 108 E CA 1.456 57.889 56.400 0.055 0.000 0.836 108 E CB 0.329 30.050 29.700 0.036 0.000 0.763 108 E HN 0.747 nan 8.360 nan 0.000 0.491 109 I N -3.266 117.316 120.570 0.020 0.000 2.480 109 I HA -0.049 4.121 4.170 0.000 0.000 0.251 109 I C 1.898 177.952 176.117 -0.104 0.000 1.124 109 I CA 0.685 61.949 61.300 -0.061 0.000 1.444 109 I CB -0.482 37.437 38.000 -0.135 0.000 1.098 109 I HN -0.224 nan 8.210 nan 0.000 0.428 110 F N 1.879 121.826 119.950 -0.004 0.000 2.451 110 F HA 0.013 4.540 4.527 0.000 0.000 0.299 110 F C 2.674 178.379 175.800 -0.158 0.000 1.101 110 F CA 1.116 59.059 58.000 -0.096 0.000 1.436 110 F CB -0.535 38.418 39.000 -0.078 0.000 1.074 110 F HN 0.044 nan 8.300 nan 0.000 0.553 111 R N 0.300 120.830 120.500 0.049 0.000 2.090 111 R HA -0.113 4.227 4.340 0.000 0.000 0.228 111 R C 2.025 178.316 176.300 -0.015 0.000 1.110 111 R CA 1.194 57.294 56.100 -0.002 0.000 0.973 111 R CB -0.052 30.252 30.300 0.008 0.000 0.869 111 R HN 0.101 nan 8.270 nan 0.000 0.440 112 E N 0.109 120.303 120.200 -0.009 0.000 2.158 112 E HA -0.087 4.263 4.350 0.000 0.000 0.191 112 E C 2.018 178.583 176.600 -0.059 0.000 0.982 112 E CA 0.837 57.253 56.400 0.027 0.000 0.823 112 E CB 0.085 29.817 29.700 0.055 0.000 0.766 112 E HN 0.174 nan 8.360 nan 0.000 0.468 113 V N 1.830 121.635 119.914 -0.181 0.000 2.343 113 V HA -0.233 3.887 4.120 0.000 0.000 0.247 113 V C 2.358 178.149 176.094 -0.505 0.000 1.051 113 V CA 1.144 63.181 62.300 -0.438 0.000 1.036 113 V CB -0.340 31.079 31.823 -0.673 0.000 0.654 113 V HN 0.224 nan 8.190 nan 0.000 0.451 114 I N 0.128 120.506 120.570 -0.319 0.000 2.315 114 I HA -0.183 3.987 4.170 0.000 0.000 0.248 114 I C 2.595 178.632 176.117 -0.133 0.000 1.117 114 I CA 1.587 62.768 61.300 -0.198 0.000 1.404 114 I CB -1.152 36.788 38.000 -0.099 0.000 1.071 114 I HN 0.357 nan 8.210 nan 0.000 0.419 115 R N 1.121 121.566 120.500 -0.092 0.000 2.081 115 R HA -0.141 4.199 4.340 0.000 0.000 0.235 115 R C 2.351 178.568 176.300 -0.138 0.000 1.131 115 R CA 1.802 57.897 56.100 -0.009 0.000 0.960 115 R CB -0.489 29.888 30.300 0.129 0.000 0.856 115 R HN 0.348 nan 8.270 nan 0.000 0.436 116 G N -0.251 108.281 108.800 -0.446 0.000 2.402 116 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 116 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 116 G C 1.519 176.150 174.900 -0.450 0.000 1.162 116 G CA 0.602 45.111 45.100 -0.985 0.000 0.777 116 G HN 0.474 nan 8.290 nan 0.000 0.539 117 A N 0.605 123.260 122.820 -0.276 0.000 1.902 117 A HA 0.108 4.428 4.320 0.000 0.000 0.217 117 A C 2.421 179.981 177.584 -0.041 0.000 1.181 117 A CA 1.170 53.157 52.037 -0.084 0.000 0.623 117 A CB -0.416 18.623 19.000 0.066 0.000 0.818 117 A HN 0.344 nan 8.150 nan 0.000 0.443 118 L N -0.597 120.599 121.223 -0.045 0.000 2.046 118 L HA -0.193 4.147 4.340 0.000 0.000 0.208 118 L C 2.098 178.971 176.870 0.005 0.000 1.077 118 L CA 1.452 56.289 54.840 -0.004 0.000 0.747 118 L CB -0.583 41.478 42.059 0.004 0.000 0.896 118 L HN 0.304 nan 8.230 nan 0.000 0.432 119 D N -0.122 120.273 120.400 -0.008 0.000 2.117 119 D HA -0.194 4.446 4.640 0.000 0.000 0.198 119 D C 2.116 178.434 176.300 0.030 0.000 0.982 119 D CA 1.119 55.142 54.000 0.038 0.000 0.828 119 D CB 0.036 40.898 40.800 0.104 0.000 0.967 119 D HN 0.075 nan 8.370 nan 0.000 0.464 120 K N 0.457 120.853 120.400 -0.007 0.000 2.097 120 K HA 0.003 4.323 4.320 0.000 0.000 0.205 120 K C 2.116 178.743 176.600 0.045 0.000 1.050 120 K CA 0.633 56.934 56.287 0.023 0.000 0.938 120 K CB -0.288 32.216 32.500 0.006 0.000 0.718 120 K HN 0.074 nan 8.250 nan 0.000 0.442 121 L N 0.236 121.480 121.223 0.034 0.000 2.083 121 L HA -0.117 4.223 4.340 0.000 0.000 0.209 121 L C 2.730 179.628 176.870 0.047 0.000 1.083 121 L CA 1.372 56.238 54.840 0.043 0.000 0.752 121 L CB -0.372 41.708 42.059 0.036 0.000 0.899 121 L HN 0.243 nan 8.230 nan 0.000 0.433 122 R N 0.292 120.818 120.500 0.043 0.000 2.081 122 R HA -0.222 4.118 4.340 0.000 0.000 0.235 122 R C 2.228 178.559 176.300 0.051 0.000 1.131 122 R CA 1.704 57.831 56.100 0.045 0.000 0.960 122 R CB -0.146 30.180 30.300 0.043 0.000 0.856 122 R HN 0.351 nan 8.270 nan 0.000 0.436 123 E N -0.311 119.923 120.200 0.057 0.000 2.110 123 E HA -0.167 4.183 4.350 0.000 0.000 0.193 123 E C 1.195 177.839 176.600 0.074 0.000 0.988 123 E CA 1.212 57.649 56.400 0.062 0.000 0.804 123 E CB -0.026 29.713 29.700 0.066 0.000 0.745 123 E HN 0.486 nan 8.360 nan 0.000 0.458 124 A N 0.607 123.481 122.820 0.090 0.000 2.251 124 A HA 0.033 4.353 4.320 0.000 0.000 0.209 124 A C 0.381 178.021 177.584 0.092 0.000 1.187 124 A CA 0.237 52.349 52.037 0.125 0.000 0.823 124 A CB -0.181 18.910 19.000 0.151 0.000 0.846 124 A HN 0.254 nan 8.150 nan 0.000 0.486 125 K N 0.077 120.517 120.400 0.066 0.000 3.077 125 K HA -0.139 4.181 4.320 0.000 0.000 0.264 125 K C -0.739 175.890 176.600 0.047 0.000 1.008 125 K CA 1.071 57.389 56.287 0.051 0.000 0.740 125 K CB -2.364 30.165 32.500 0.048 0.000 1.273 125 K HN 0.470 nan 8.250 nan 0.000 0.477 126 T N 0.328 114.909 114.554 0.046 0.000 2.829 126 T HA 0.430 4.780 4.350 0.000 0.000 0.280 126 T C 0.086 174.811 174.700 0.041 0.000 0.999 126 T CA -0.782 61.342 62.100 0.040 0.000 0.983 126 T CB 2.129 71.013 68.868 0.027 0.000 0.968 126 T HN 0.001 nan 8.240 nan 0.000 0.446 127 V N 3.864 123.805 119.914 0.046 0.000 2.465 127 V HA 0.356 4.476 4.120 0.000 0.000 0.279 127 V C -0.036 176.082 176.094 0.039 0.000 1.045 127 V CA -0.819 61.507 62.300 0.043 0.000 0.938 127 V CB 1.276 33.128 31.823 0.047 0.000 0.986 127 V HN 0.661 nan 8.190 nan 0.000 0.467 128 L N 5.469 126.712 121.223 0.034 0.000 2.265 128 L HA 0.366 4.706 4.340 0.000 0.000 0.288 128 L C 0.532 177.418 176.870 0.027 0.000 1.058 128 L CA 0.272 55.130 54.840 0.032 0.000 0.809 128 L CB 1.007 43.087 42.059 0.034 0.000 1.179 128 L HN 0.479 nan 8.230 nan 0.000 0.429 129 L N 4.816 126.053 121.223 0.024 0.000 2.446 129 L HA 0.524 4.864 4.340 0.000 0.000 0.219 129 L C 1.104 177.983 176.870 0.015 0.000 1.116 129 L CA 0.866 55.716 54.840 0.016 0.000 0.844 129 L CB -0.866 41.198 42.059 0.009 0.000 0.970 129 L HN 0.894 nan 8.230 nan 0.000 0.457 130 G N -2.111 106.702 108.800 0.022 0.000 2.441 130 G HA2 0.429 4.389 3.960 0.000 0.000 0.222 130 G HA3 0.429 4.389 3.960 0.000 0.000 0.222 130 G C -0.878 174.049 174.900 0.046 0.000 1.254 130 G CA -0.199 44.918 45.100 0.029 0.000 0.959 130 G HN 0.313 nan 8.290 nan 0.000 0.474 131 G N -1.462 107.381 108.800 0.072 0.000 2.698 131 G HA2 0.668 4.628 3.960 0.000 0.000 0.293 131 G HA3 0.668 4.628 3.960 0.000 0.000 0.293 131 G C -2.065 172.941 174.900 0.176 0.000 1.437 131 G CA -0.014 45.155 45.100 0.115 0.000 0.852 131 G HN 1.414 nan 8.290 nan 0.000 0.499 132 H N -0.601 118.495 119.070 0.043 0.000 2.679 132 H HA 0.721 5.277 4.556 0.000 0.000 0.360 132 H C -0.636 174.663 175.328 -0.048 0.000 1.105 132 H CA -0.327 55.718 56.048 -0.004 0.000 1.196 132 H CB 2.035 31.772 29.762 -0.042 0.000 1.636 132 H HN 0.450 nan 8.280 nan 0.000 0.531 133 T N 6.693 120.843 114.554 -0.672 0.000 2.795 133 T HA 0.365 4.715 4.350 0.000 0.000 0.282 133 T C 0.288 174.471 174.700 -0.861 0.000 0.980 133 T CA -0.703 60.950 62.100 -0.744 0.000 1.012 133 T CB 0.286 68.698 68.868 -0.760 0.000 0.936 133 T HN 0.550 nan 8.240 nan 0.000 0.457 134 I N -0.418 119.819 120.570 -0.555 0.000 2.822 134 I HA 0.586 4.756 4.170 0.000 0.000 0.312 134 I C -0.653 175.337 176.117 -0.211 0.000 1.011 134 I CA -1.315 59.784 61.300 -0.336 0.000 1.105 134 I CB 1.065 38.960 38.000 -0.176 0.000 1.291 134 I HN 0.337 nan 8.210 nan 0.000 0.474 135 D N 3.422 123.749 120.400 -0.121 0.000 2.470 135 D HA 0.354 4.994 4.640 0.000 0.000 0.226 135 D C -0.512 175.756 176.300 -0.054 0.000 1.196 135 D CA 0.619 54.569 54.000 -0.083 0.000 0.979 135 D CB -0.055 40.716 40.800 -0.050 0.000 1.059 135 D HN 0.455 nan 8.370 nan 0.000 0.515 136 D N 0.474 120.841 120.400 -0.056 0.000 2.661 136 D HA 0.118 4.758 4.640 0.000 0.000 0.228 136 D C 0.105 176.405 176.300 -0.001 0.000 1.210 136 D CA -0.525 53.465 54.000 -0.017 0.000 0.826 136 D CB 2.172 42.972 40.800 -0.001 0.000 1.542 136 D HN 0.059 nan 8.370 nan 0.000 0.447 137 K N 0.984 121.396 120.400 0.020 0.000 2.365 137 K HA 0.091 4.411 4.320 0.000 0.000 0.195 137 K C 0.323 176.959 176.600 0.061 0.000 1.079 137 K CA -0.096 56.211 56.287 0.034 0.000 0.979 137 K CB 0.505 33.020 32.500 0.024 0.000 0.929 137 K HN 0.385 nan 8.250 nan 0.000 0.523 138 E N 2.650 122.888 120.200 0.064 0.000 2.257 138 E HA 0.111 4.461 4.350 0.000 0.000 0.278 138 E C -2.424 174.259 176.600 0.139 0.000 1.049 138 E CA -2.453 53.995 56.400 0.079 0.000 0.876 138 E CB 0.821 30.558 29.700 0.063 0.000 1.035 138 E HN -0.037 nan 8.360 nan 0.000 0.419 139 P HA -0.057 nan 4.420 nan 0.000 0.257 139 P C -1.303 176.241 177.300 0.407 0.000 1.189 139 P CA 0.813 64.090 63.100 0.296 0.000 0.780 139 P CB 0.292 32.084 31.700 0.154 0.000 0.772 140 K N 2.796 123.533 120.400 0.562 0.000 2.527 140 K HA 0.652 4.972 4.320 0.000 0.000 0.260 140 K C -1.404 175.526 176.600 0.550 0.000 0.937 140 K CA -0.694 55.945 56.287 0.587 0.000 0.826 140 K CB 2.275 34.954 32.500 0.297 0.000 1.359 140 K HN 0.225 nan 8.250 nan 0.000 0.434 141 F N 0.053 120.128 119.950 0.209 0.000 2.619 141 F HA 0.696 5.223 4.527 0.000 0.000 0.308 141 F C -0.566 175.169 175.800 -0.108 0.000 1.097 141 F CA -0.004 57.922 58.000 -0.124 0.000 0.953 141 F CB 2.197 40.797 39.000 -0.668 0.000 1.287 141 F HN 0.655 nan 8.300 nan 0.000 0.446 142 G N 3.567 111.722 108.800 -1.076 0.000 2.494 142 G HA2 0.578 4.538 3.960 0.000 0.000 0.308 142 G HA3 0.578 4.538 3.960 0.000 0.000 0.308 142 G C -2.386 172.089 174.900 -0.709 0.000 1.263 142 G CA -0.776 43.936 45.100 -0.647 0.000 0.840 142 G HN 0.782 nan 8.290 nan 0.000 0.479 143 L N -0.374 120.654 121.223 -0.324 0.000 2.469 143 L HA 0.732 5.072 4.340 0.000 0.000 0.256 143 L C -0.335 176.473 176.870 -0.104 0.000 1.006 143 L CA -0.996 53.714 54.840 -0.216 0.000 0.832 143 L CB 2.328 44.303 42.059 -0.140 0.000 1.421 143 L HN 0.580 nan 8.230 nan 0.000 0.410 144 S N 0.647 116.308 115.700 -0.064 0.000 2.437 144 S HA 0.799 5.269 4.470 0.000 0.000 0.305 144 S C -0.855 173.752 174.600 0.012 0.000 1.109 144 S CA -0.443 57.748 58.200 -0.015 0.000 1.099 144 S CB 1.064 64.254 63.200 -0.017 0.000 1.004 144 S HN 0.327 nan 8.310 nan 0.000 0.475 145 V N 3.337 123.277 119.914 0.044 0.000 2.735 145 V HA 0.868 4.988 4.120 0.000 0.000 0.310 145 V C -0.047 176.122 176.094 0.125 0.000 1.061 145 V CA -0.904 61.428 62.300 0.053 0.000 0.913 145 V CB 1.623 33.441 31.823 -0.008 0.000 1.005 145 V HN 1.017 nan 8.190 nan 0.000 0.428 146 A N 2.474 125.383 122.820 0.149 0.000 2.331 146 A HA 0.979 5.299 4.320 0.000 0.000 0.320 146 A C 0.059 177.740 177.584 0.162 0.000 1.138 146 A CA 0.015 52.172 52.037 0.200 0.000 0.790 146 A CB 1.504 20.715 19.000 0.352 0.000 1.206 146 A HN 1.280 nan 8.150 nan 0.000 0.470 147 G N 0.520 109.357 108.800 0.062 0.000 2.725 147 G HA2 0.693 4.653 3.960 0.000 0.000 0.288 147 G HA3 0.693 4.653 3.960 0.000 0.000 0.288 147 G C -0.780 173.982 174.900 -0.230 0.000 1.399 147 G CA -0.530 44.533 45.100 -0.061 0.000 0.859 147 G HN 1.335 nan 8.290 nan 0.000 0.479 148 I N -2.930 117.412 120.570 -0.380 0.000 2.646 148 I HA 0.667 4.837 4.170 0.000 0.000 0.299 148 I C -0.899 175.062 176.117 -0.260 0.000 1.036 148 I CA -1.040 59.950 61.300 -0.516 0.000 1.074 148 I CB 2.315 39.846 38.000 -0.782 0.000 1.258 148 I HN 0.320 nan 8.210 nan 0.000 0.430 149 C N 5.260 124.439 119.300 -0.202 0.000 2.248 149 C HA 0.471 4.931 4.460 0.000 0.000 0.320 149 C C -2.158 172.774 174.990 -0.098 0.000 1.065 149 C CA -1.134 57.834 59.018 -0.083 0.000 1.558 149 C CB -0.526 27.235 27.740 0.035 0.000 1.787 149 C HN 0.599 nan 8.230 nan 0.000 0.426 150 P HA 0.069 nan 4.420 nan 0.000 0.268 150 P C 0.398 177.662 177.300 -0.060 0.000 1.208 150 P CA 0.674 63.717 63.100 -0.095 0.000 0.777 150 P CB 0.291 31.939 31.700 -0.088 0.000 0.875 151 E N 0.929 121.094 120.200 -0.057 0.000 2.660 151 E HA -0.306 4.044 4.350 0.000 0.000 0.260 151 E C 0.945 177.528 176.600 -0.028 0.000 1.122 151 E CA 0.578 56.954 56.400 -0.041 0.000 0.755 151 E CB -2.312 27.367 29.700 -0.035 0.000 1.345 151 E HN 0.931 nan 8.360 nan 0.000 0.421 152 G N 0.349 109.132 108.800 -0.029 0.000 2.175 152 G HA2 -0.370 3.590 3.960 0.000 0.000 0.265 152 G HA3 -0.370 3.590 3.960 0.000 0.000 0.265 152 G C 0.293 175.213 174.900 0.034 0.000 0.979 152 G CA 0.552 45.649 45.100 -0.005 0.000 0.663 152 G HN 0.134 nan 8.290 nan 0.000 0.533 153 K N 0.288 120.700 120.400 0.019 0.000 2.081 153 K HA 0.177 4.497 4.320 0.000 0.000 0.230 153 K C -0.440 176.208 176.600 0.080 0.000 1.199 153 K CA -0.317 55.986 56.287 0.026 0.000 1.130 153 K CB -0.220 32.274 32.500 -0.011 0.000 1.386 153 K HN 0.460 nan 8.250 nan 0.000 0.280 154 Y N 4.017 124.295 120.300 -0.036 0.000 2.417 154 Y HA 0.225 4.775 4.550 -0.000 0.000 0.336 154 Y C -0.359 175.531 175.900 -0.018 0.000 0.961 154 Y CA -1.489 56.595 58.100 -0.027 0.000 1.215 154 Y CB 0.483 38.931 38.460 -0.020 0.000 1.120 154 Y HN 0.194 nan 8.280 nan 0.000 0.499 155 I N 6.235 126.604 120.570 -0.335 0.000 2.325 155 I HA 0.190 4.360 4.170 0.000 0.000 0.291 155 I C 0.702 176.526 176.117 -0.488 0.000 1.019 155 I CA -0.048 61.061 61.300 -0.319 0.000 1.302 155 I CB 0.827 38.724 38.000 -0.173 0.000 1.401 155 I HN 0.622 nan 8.210 nan 0.000 0.485 156 T N 4.229 118.554 114.554 -0.380 0.000 2.855 156 T HA 0.314 4.664 4.350 0.000 0.000 0.275 156 T C 0.633 175.250 174.700 -0.138 0.000 1.022 156 T CA -0.057 61.860 62.100 -0.305 0.000 0.977 156 T CB 1.198 69.928 68.868 -0.230 0.000 1.559 156 T HN 0.644 nan 8.240 nan 0.000 0.600 157 Q N -0.028 119.718 119.800 -0.089 0.000 2.171 157 Q HA 0.232 4.572 4.340 0.000 0.000 0.218 157 Q C 0.787 176.747 176.000 -0.066 0.000 0.822 157 Q CA -0.172 55.597 55.803 -0.056 0.000 0.987 157 Q CB 0.807 29.522 28.738 -0.038 0.000 1.144 157 Q HN 0.587 nan 8.270 nan 0.000 0.494 158 S N -1.870 113.791 115.700 -0.064 0.000 2.651 158 S HA 0.292 4.762 4.470 0.000 0.000 0.246 158 S C 0.944 175.516 174.600 -0.048 0.000 1.039 158 S CA -0.178 57.985 58.200 -0.062 0.000 1.013 158 S CB 0.876 64.045 63.200 -0.051 0.000 0.861 158 S HN 0.232 nan 8.310 nan 0.000 0.485 159 G N 0.441 109.216 108.800 -0.042 0.000 3.519 159 G HA2 0.584 4.544 3.960 0.000 0.000 0.269 159 G HA3 0.584 4.544 3.960 0.000 0.000 0.269 159 G C 0.369 175.257 174.900 -0.020 0.000 1.028 159 G CA 0.064 45.147 45.100 -0.029 0.000 0.809 159 G HN 0.715 nan 8.290 nan 0.000 0.521 160 A N 0.194 123.000 122.820 -0.024 0.000 2.386 160 A HA 0.682 5.002 4.320 0.000 0.000 0.248 160 A C 0.032 177.608 177.584 -0.013 0.000 1.082 160 A CA 0.019 52.050 52.037 -0.011 0.000 0.789 160 A CB 0.652 19.643 19.000 -0.014 0.000 1.025 160 A HN 0.224 nan 8.150 nan 0.000 0.490 161 Q N 0.203 120.002 119.800 -0.002 0.000 2.399 161 Q HA 0.416 4.756 4.340 0.000 0.000 0.276 161 Q C -0.447 175.556 176.000 0.004 0.000 1.098 161 Q CA -0.887 54.915 55.803 -0.001 0.000 0.827 161 Q CB 1.802 30.541 28.738 0.003 0.000 1.386 161 Q HN 0.613 nan 8.270 nan 0.000 0.443 162 V N 0.732 120.648 119.914 0.004 0.000 2.740 162 V HA 0.391 4.511 4.120 0.000 0.000 0.303 162 V C 1.058 177.162 176.094 0.017 0.000 1.054 162 V CA 2.030 64.336 62.300 0.011 0.000 1.106 162 V CB 0.378 32.207 31.823 0.010 0.000 0.957 162 V HN 1.033 nan 8.190 nan 0.000 0.486 163 G N 3.859 112.673 108.800 0.024 0.000 2.175 163 G HA2 -0.200 3.760 3.960 0.000 0.000 0.244 163 G HA3 -0.200 3.760 3.960 0.000 0.000 0.244 163 G C 0.126 175.044 174.900 0.030 0.000 0.982 163 G CA 0.426 45.543 45.100 0.028 0.000 0.641 163 G HN 0.847 nan 8.290 nan 0.000 0.527 164 Q N -0.521 119.296 119.800 0.028 0.000 2.221 164 Q HA 0.710 5.050 4.340 0.000 0.000 0.242 164 Q C 0.386 176.406 176.000 0.033 0.000 0.940 164 Q CA -0.592 55.228 55.803 0.029 0.000 0.896 164 Q CB 1.372 30.127 28.738 0.029 0.000 1.226 164 Q HN 0.375 nan 8.270 nan 0.000 0.463 165 L N 1.598 122.837 121.223 0.027 0.000 2.334 165 L HA 0.362 4.702 4.340 0.000 0.000 0.277 165 L C -0.438 176.425 176.870 -0.011 0.000 1.075 165 L CA -0.511 54.342 54.840 0.022 0.000 0.804 165 L CB 0.563 42.631 42.059 0.015 0.000 1.174 165 L HN 0.357 nan 8.230 nan 0.000 0.438 166 L N 4.486 125.706 121.223 -0.006 0.000 2.265 166 L HA 0.399 4.739 4.340 0.000 0.000 0.288 166 L C -0.414 176.386 176.870 -0.116 0.000 1.058 166 L CA -0.410 54.399 54.840 -0.051 0.000 0.809 166 L CB 1.021 43.083 42.059 0.005 0.000 1.179 166 L HN 0.394 nan 8.230 nan 0.000 0.429 167 I N 4.939 125.304 120.570 -0.341 0.000 2.441 167 I HA 0.413 4.583 4.170 0.000 0.000 0.295 167 I C -0.357 175.533 176.117 -0.379 0.000 0.994 167 I CA -0.687 60.341 61.300 -0.452 0.000 1.144 167 I CB 1.794 39.196 38.000 -0.998 0.000 1.314 167 I HN 0.350 nan 8.210 nan 0.000 0.445 168 L N 5.605 126.799 121.223 -0.049 0.000 2.386 168 L HA 0.523 4.863 4.340 0.000 0.000 0.271 168 L C 0.841 177.892 176.870 0.301 0.000 0.993 168 L CA -0.009 54.888 54.840 0.094 0.000 0.819 168 L CB 1.990 44.107 42.059 0.096 0.000 1.294 168 L HN 0.743 nan 8.230 nan 0.000 0.414 169 T N -0.440 114.294 114.554 0.301 0.000 3.069 169 T HA 0.406 4.756 4.350 0.000 0.000 0.252 169 T C 0.441 175.405 174.700 0.441 0.000 1.053 169 T CA 0.043 62.373 62.100 0.383 0.000 0.964 169 T CB -0.102 68.944 68.868 0.297 0.000 1.005 169 T HN 0.511 nan 8.240 nan 0.000 0.532 170 K N 1.243 121.824 120.400 0.301 0.000 2.532 170 K HA 0.527 4.847 4.320 0.000 0.000 0.265 170 K C -3.235 173.269 176.600 -0.159 0.000 0.948 170 K CA -2.231 54.151 56.287 0.159 0.000 0.842 170 K CB 2.401 34.983 32.500 0.136 0.000 1.392 170 K HN -0.097 nan 8.250 nan 0.000 0.436 171 P HA 0.200 nan 4.420 nan 0.000 0.274 171 P C -0.575 176.572 177.300 -0.255 0.000 1.246 171 P CA -0.444 62.296 63.100 -0.600 0.000 0.795 171 P CB 0.426 31.544 31.700 -0.969 0.000 1.006 172 I N -3.856 116.600 120.570 -0.191 0.000 3.217 172 I HA 0.822 4.992 4.170 0.000 0.000 0.308 172 I C 0.771 176.974 176.117 0.142 0.000 1.091 172 I CA -0.876 60.434 61.300 0.017 0.000 1.013 172 I CB 1.320 39.328 38.000 0.012 0.000 1.250 172 I HN 0.601 nan 8.210 nan 0.000 0.496 173 G N 0.947 109.861 108.800 0.189 0.000 2.168 173 G HA2 -0.269 3.691 3.960 0.000 0.000 0.197 173 G HA3 -0.269 3.691 3.960 0.000 0.000 0.197 173 G C 0.702 175.748 174.900 0.243 0.000 0.997 173 G CA 0.429 45.669 45.100 0.234 0.000 0.658 173 G HN 1.111 nan 8.290 nan 0.000 0.513 174 T N -1.883 112.799 114.554 0.212 0.000 2.867 174 T HA 0.151 4.501 4.350 0.000 0.000 0.268 174 T C 2.510 177.254 174.700 0.073 0.000 1.057 174 T CA 1.863 64.025 62.100 0.103 0.000 1.136 174 T CB -0.505 68.418 68.868 0.091 0.000 0.874 174 T HN 1.203 nan 8.240 nan 0.000 0.466 175 G N 1.664 110.519 108.800 0.092 0.000 2.440 175 G HA2 -0.099 3.861 3.960 0.000 0.000 0.218 175 G HA3 -0.099 3.861 3.960 0.000 0.000 0.218 175 G C 1.527 176.478 174.900 0.084 0.000 1.154 175 G CA 0.889 46.037 45.100 0.081 0.000 0.767 175 G HN 0.579 nan 8.290 nan 0.000 0.552 176 I N 0.306 120.941 120.570 0.108 0.000 2.252 176 I HA -0.101 4.069 4.170 0.000 0.000 0.245 176 I C 2.682 178.844 176.117 0.075 0.000 1.102 176 I CA 0.593 61.964 61.300 0.118 0.000 1.385 176 I CB -0.167 37.920 38.000 0.145 0.000 1.064 176 I HN 0.130 nan 8.210 nan 0.000 0.414 177 L N 0.254 121.509 121.223 0.054 0.000 2.056 177 L HA -0.199 4.141 4.340 0.000 0.000 0.207 177 L C 2.506 179.372 176.870 -0.008 0.000 1.078 177 L CA 1.427 56.272 54.840 0.008 0.000 0.749 177 L CB -0.472 41.556 42.059 -0.051 0.000 0.901 177 L HN 0.210 nan 8.230 nan 0.000 0.433 178 I N -0.058 120.510 120.570 -0.004 0.000 2.286 178 I HA -0.281 3.889 4.170 0.000 0.000 0.248 178 I C 2.655 178.763 176.117 -0.015 0.000 1.115 178 I CA 1.004 62.295 61.300 -0.015 0.000 1.392 178 I CB -0.203 37.793 38.000 -0.007 0.000 1.065 178 I HN 0.197 nan 8.210 nan 0.000 0.418 179 K N 1.640 122.042 120.400 0.003 0.000 2.002 179 K HA -0.107 4.213 4.320 0.000 0.000 0.209 179 K C 2.021 178.613 176.600 -0.013 0.000 1.048 179 K CA 1.848 58.132 56.287 -0.004 0.000 0.930 179 K CB -0.976 31.533 32.500 0.016 0.000 0.714 179 K HN 0.253 nan 8.250 nan 0.000 0.438 180 G N 0.850 109.648 108.800 -0.003 0.000 2.442 180 G HA2 -0.237 3.723 3.960 0.000 0.000 0.219 180 G HA3 -0.237 3.723 3.960 0.000 0.000 0.219 180 G C 1.449 176.337 174.900 -0.020 0.000 1.141 180 G CA 1.025 46.120 45.100 -0.008 0.000 0.763 180 G HN 0.332 nan 8.290 nan 0.000 0.554 181 L N 0.573 121.781 121.223 -0.025 0.000 2.056 181 L HA 0.128 4.468 4.340 0.000 0.000 0.207 181 L C 2.633 179.479 176.870 -0.040 0.000 1.078 181 L CA 2.280 57.100 54.840 -0.034 0.000 0.749 181 L CB -0.475 41.560 42.059 -0.041 0.000 0.901 181 L HN 0.229 nan 8.230 nan 0.000 0.433 182 K N -0.700 119.674 120.400 -0.044 0.000 2.097 182 K HA -0.220 4.100 4.320 0.000 0.000 0.206 182 K C 1.908 178.482 176.600 -0.043 0.000 1.049 182 K CA 1.543 57.800 56.287 -0.051 0.000 0.933 182 K CB -0.004 32.464 32.500 -0.053 0.000 0.717 182 K HN 0.237 nan 8.250 nan 0.000 0.442 183 E N -0.870 119.308 120.200 -0.037 0.000 2.418 183 E HA -0.011 4.339 4.350 0.000 0.000 0.197 183 E C 0.774 177.356 176.600 -0.030 0.000 1.026 183 E CA 0.860 57.239 56.400 -0.034 0.000 0.862 183 E CB 0.208 29.889 29.700 -0.033 0.000 0.799 183 E HN 0.567 nan 8.360 nan 0.000 0.518 184 G N 0.009 108.791 108.800 -0.030 0.000 2.159 184 G HA2 -0.313 3.647 3.960 0.000 0.000 0.256 184 G HA3 -0.313 3.647 3.960 0.000 0.000 0.256 184 G C 0.937 175.825 174.900 -0.021 0.000 0.977 184 G CA 0.510 45.595 45.100 -0.026 0.000 0.652 184 G HN 0.365 nan 8.290 nan 0.000 0.531 185 I N -0.329 120.229 120.570 -0.020 0.000 2.546 185 I HA 0.197 4.367 4.170 0.000 0.000 0.255 185 I C 1.351 177.460 176.117 -0.013 0.000 1.163 185 I CA 0.950 62.241 61.300 -0.015 0.000 1.457 185 I CB -0.101 37.892 38.000 -0.012 0.000 1.092 185 I HN 0.153 nan 8.210 nan 0.000 0.434 186 L N 0.159 121.373 121.223 -0.015 0.000 2.327 186 L HA 0.443 4.783 4.340 0.000 0.000 0.258 186 L C -0.568 176.290 176.870 -0.020 0.000 1.024 186 L CA -0.918 53.913 54.840 -0.015 0.000 0.825 186 L CB 2.176 44.226 42.059 -0.015 0.000 1.386 186 L HN -0.034 nan 8.230 nan 0.000 0.417 187 K N -0.648 119.740 120.400 -0.019 0.000 2.281 187 K HA 0.457 4.777 4.320 0.000 0.000 0.242 187 K C 0.020 176.607 176.600 -0.023 0.000 0.971 187 K CA -0.789 55.486 56.287 -0.020 0.000 0.834 187 K CB 2.225 34.715 32.500 -0.016 0.000 1.181 187 K HN 0.486 nan 8.250 nan 0.000 0.435 188 E N 0.768 120.954 120.200 -0.022 0.000 2.118 188 E HA -0.221 4.129 4.350 0.000 0.000 0.195 188 E C 0.985 177.574 176.600 -0.019 0.000 0.992 188 E CA 1.673 58.060 56.400 -0.022 0.000 0.804 188 E CB 0.075 29.766 29.700 -0.015 0.000 0.741 188 E HN 0.585 nan 8.360 nan 0.000 0.458 189 E N 0.728 120.920 120.200 -0.014 0.000 2.204 189 E HA -0.174 4.176 4.350 0.000 0.000 0.195 189 E C 1.431 178.025 176.600 -0.010 0.000 0.990 189 E CA 1.086 57.481 56.400 -0.009 0.000 0.821 189 E CB -0.031 29.665 29.700 -0.006 0.000 0.750 189 E HN 0.253 nan 8.360 nan 0.000 0.477 190 D N -0.006 120.385 120.400 -0.014 0.000 2.224 190 D HA -0.068 4.572 4.640 0.000 0.000 0.205 190 D C 1.368 177.652 176.300 -0.026 0.000 0.965 190 D CA 0.787 54.779 54.000 -0.013 0.000 0.852 190 D CB 0.052 40.846 40.800 -0.011 0.000 0.947 190 D HN 0.408 nan 8.370 nan 0.000 0.494 191 I N -1.028 119.513 120.570 -0.048 0.000 3.654 191 I HA 0.208 4.378 4.170 0.000 0.000 0.337 191 I C 0.813 176.874 176.117 -0.094 0.000 1.568 191 I CA -0.498 60.742 61.300 -0.100 0.000 1.115 191 I CB -0.131 37.791 38.000 -0.131 0.000 1.300 191 I HN -0.273 nan 8.210 nan 0.000 0.471 192 N N 0.809 119.484 118.700 -0.041 0.000 2.223 192 N HA -0.225 4.515 4.740 0.000 0.000 0.185 192 N C 1.444 176.951 175.510 -0.006 0.000 1.016 192 N CA 1.282 54.323 53.050 -0.015 0.000 0.863 192 N CB -0.138 38.353 38.487 0.006 0.000 0.983 192 N HN 0.365 nan 8.380 nan 0.000 0.429 193 E N 0.471 120.670 120.200 -0.001 0.000 2.106 193 E HA -0.065 4.285 4.350 0.000 0.000 0.192 193 E C 2.100 178.720 176.600 0.035 0.000 0.984 193 E CA 1.095 57.537 56.400 0.071 0.000 0.806 193 E CB -0.402 29.400 29.700 0.170 0.000 0.750 193 E HN 0.604 nan 8.360 nan 0.000 0.458 194 A N 1.151 123.813 122.820 -0.263 0.000 1.930 194 A HA -0.101 4.219 4.320 0.000 0.000 0.217 194 A C 2.294 179.814 177.584 -0.106 0.000 1.175 194 A CA 0.837 52.606 52.037 -0.447 0.000 0.627 194 A CB -0.542 17.962 19.000 -0.825 0.000 0.815 194 A HN 0.147 nan 8.150 nan 0.000 0.443 195 I N -0.446 120.082 120.570 -0.071 0.000 2.315 195 I HA -0.244 3.926 4.170 0.000 0.000 0.248 195 I C 2.450 178.596 176.117 0.048 0.000 1.117 195 I CA 1.454 62.756 61.300 0.002 0.000 1.404 195 I CB -0.406 37.599 38.000 0.008 0.000 1.071 195 I HN 0.429 nan 8.210 nan 0.000 0.419 196 E N 0.716 120.949 120.200 0.055 0.000 2.077 196 E HA -0.199 4.151 4.350 0.000 0.000 0.193 196 E C 1.889 178.550 176.600 0.101 0.000 0.989 196 E CA 0.999 57.447 56.400 0.080 0.000 0.800 196 E CB -0.107 29.642 29.700 0.081 0.000 0.746 196 E HN 0.454 nan 8.360 nan 0.000 0.452 197 N N 0.321 119.098 118.700 0.128 0.000 2.244 197 N HA -0.076 4.664 4.740 0.000 0.000 0.183 197 N C 1.785 177.375 175.510 0.134 0.000 1.016 197 N CA 0.940 54.085 53.050 0.159 0.000 0.866 197 N CB -0.013 38.622 38.487 0.247 0.000 0.980 197 N HN 0.217 nan 8.380 nan 0.000 0.430 198 M N -0.111 119.557 119.600 0.112 0.000 2.229 198 M HA -0.087 4.393 4.480 0.000 0.000 0.264 198 M C 1.455 177.817 176.300 0.103 0.000 1.063 198 M CA 0.831 56.194 55.300 0.105 0.000 1.114 198 M CB -0.031 32.621 32.600 0.087 0.000 1.387 198 M HN 0.021 nan 8.290 nan 0.000 0.420 199 L N 0.231 121.512 121.223 0.097 0.000 2.217 199 L HA 0.146 4.486 4.340 0.000 0.000 0.211 199 L C 1.183 178.108 176.870 0.092 0.000 1.107 199 L CA 0.596 55.492 54.840 0.093 0.000 0.783 199 L CB -1.137 40.978 42.059 0.093 0.000 0.919 199 L HN 0.065 nan 8.230 nan 0.000 0.442 200 A N 0.100 122.976 122.820 0.093 0.000 2.492 200 A HA 0.285 4.605 4.320 0.000 0.000 0.254 200 A C 0.176 177.806 177.584 0.078 0.000 1.091 200 A CA -0.294 51.792 52.037 0.081 0.000 0.768 200 A CB -0.362 18.687 19.000 0.082 0.000 1.028 200 A HN 0.223 nan 8.150 nan 0.000 0.498 201 L N 2.262 123.519 121.223 0.057 0.000 2.439 201 L HA 0.107 4.447 4.340 0.000 0.000 0.269 201 L C 0.776 177.573 176.870 -0.122 0.000 1.179 201 L CA -0.439 54.426 54.840 0.042 0.000 0.828 201 L CB 0.345 42.428 42.059 0.040 0.000 1.106 201 L HN 0.683 nan 8.230 nan 0.000 0.467 202 N N 1.081 119.629 118.700 -0.253 0.000 2.322 202 N HA -0.066 4.674 4.740 0.000 0.000 0.216 202 N C 0.836 175.886 175.510 -0.766 0.000 1.144 202 N CA 0.076 52.930 53.050 -0.327 0.000 0.830 202 N CB -0.073 38.398 38.487 -0.028 0.000 1.034 202 N HN 0.608 nan 8.380 nan 0.000 0.484 203 D N 0.340 120.099 120.400 -1.069 0.000 2.144 203 D HA -0.162 4.478 4.640 0.000 0.000 0.200 203 D C 1.269 177.364 176.300 -0.342 0.000 0.978 203 D CA 1.158 54.646 54.000 -0.854 0.000 0.833 203 D CB -0.036 40.441 40.800 -0.540 0.000 0.961 203 D HN 0.150 nan 8.370 nan 0.000 0.470 204 K N 0.587 120.849 120.400 -0.231 0.000 2.097 204 K HA 0.070 4.390 4.320 0.000 0.000 0.205 204 K C 2.370 178.911 176.600 -0.099 0.000 1.050 204 K CA 1.159 57.374 56.287 -0.121 0.000 0.938 204 K CB -0.143 32.316 32.500 -0.070 0.000 0.718 204 K HN 0.174 nan 8.250 nan 0.000 0.442 205 A N 1.823 124.586 122.820 -0.094 0.000 1.933 205 A HA -0.181 4.139 4.320 0.000 0.000 0.218 205 A C 2.119 179.632 177.584 -0.119 0.000 1.175 205 A CA 1.334 53.353 52.037 -0.030 0.000 0.628 205 A CB -0.455 18.572 19.000 0.044 0.000 0.814 205 A HN 0.223 nan 8.150 nan 0.000 0.444 206 R N -0.166 120.242 120.500 -0.154 0.000 2.081 206 R HA -0.164 4.176 4.340 0.000 0.000 0.235 206 R C 1.569 177.767 176.300 -0.170 0.000 1.131 206 R CA 1.797 57.807 56.100 -0.150 0.000 0.960 206 R CB -0.388 29.868 30.300 -0.075 0.000 0.856 206 R HN 0.499 nan 8.270 nan 0.000 0.436 207 N N 1.213 119.830 118.700 -0.138 0.000 2.120 207 N HA -0.179 4.561 4.740 0.000 0.000 0.188 207 N C 1.734 177.163 175.510 -0.135 0.000 1.024 207 N CA 1.028 54.009 53.050 -0.116 0.000 0.852 207 N CB -0.427 38.008 38.487 -0.087 0.000 1.003 207 N HN 0.197 nan 8.380 nan 0.000 0.424 208 L N 0.975 122.116 121.223 -0.137 0.000 2.017 208 L HA -0.040 4.300 4.340 0.000 0.000 0.208 208 L C 2.179 178.898 176.870 -0.252 0.000 1.073 208 L CA 1.566 56.330 54.840 -0.127 0.000 0.745 208 L CB -0.703 41.332 42.059 -0.040 0.000 0.894 208 L HN 0.129 nan 8.230 nan 0.000 0.432 209 M N -0.920 118.378 119.600 -0.503 0.000 2.080 209 M HA -0.240 4.240 4.480 0.000 0.000 0.260 209 M C 2.249 178.278 176.300 -0.452 0.000 1.068 209 M CA 2.096 56.840 55.300 -0.927 0.000 1.109 209 M CB -0.596 31.351 32.600 -1.088 0.000 1.342 209 M HN 0.420 nan 8.290 nan 0.000 0.405 210 L N -0.731 120.323 121.223 -0.282 0.000 2.109 210 L HA -0.154 4.186 4.340 0.000 0.000 0.207 210 L C 2.660 179.453 176.870 -0.128 0.000 1.086 210 L CA 1.271 56.008 54.840 -0.171 0.000 0.760 210 L CB -0.715 41.270 42.059 -0.122 0.000 0.910 210 L HN 0.374 nan 8.230 nan 0.000 0.437 211 S N 0.206 115.831 115.700 -0.125 0.000 2.400 211 S HA -0.111 4.359 4.470 0.000 0.000 0.232 211 S C 1.662 176.217 174.600 -0.074 0.000 1.025 211 S CA 1.091 59.239 58.200 -0.087 0.000 0.993 211 S CB -0.149 63.003 63.200 -0.081 0.000 0.808 211 S HN 0.369 nan 8.310 nan 0.000 0.478 212 L N 1.305 122.477 121.223 -0.084 0.000 2.629 212 L HA 0.226 4.566 4.340 0.000 0.000 0.230 212 L C -0.174 176.678 176.870 -0.030 0.000 1.151 212 L CA -0.031 54.784 54.840 -0.041 0.000 0.924 212 L CB -0.311 41.752 42.059 0.007 0.000 1.137 212 L HN 0.169 nan 8.230 nan 0.000 0.457 213 D N 0.944 121.311 120.400 -0.055 0.000 2.689 213 D HA -0.171 4.469 4.640 0.000 0.000 0.237 213 D C 0.653 176.937 176.300 -0.025 0.000 1.148 213 D CA 0.844 54.819 54.000 -0.042 0.000 0.656 213 D CB -0.555 40.231 40.800 -0.025 0.000 1.050 213 D HN 0.400 nan 8.370 nan 0.000 0.426 214 A N 0.460 123.251 122.820 -0.049 0.000 2.531 214 A HA 0.283 4.603 4.320 0.000 0.000 0.236 214 A C 1.723 179.309 177.584 0.004 0.000 1.062 214 A CA 0.901 52.945 52.037 0.012 0.000 0.760 214 A CB 0.417 19.378 19.000 -0.066 0.000 0.995 214 A HN 0.372 nan 8.150 nan 0.000 0.501 215 T N -0.916 113.660 114.554 0.037 0.000 3.051 215 T HA 0.509 4.859 4.350 0.000 0.000 0.255 215 T C 0.518 175.219 174.700 0.003 0.000 1.085 215 T CA 0.768 62.875 62.100 0.012 0.000 1.109 215 T CB -0.085 68.793 68.868 0.016 0.000 0.921 215 T HN 1.798 nan 8.240 nan 0.000 0.488 216 A N -0.591 122.249 122.820 0.033 0.000 2.594 216 A HA 0.727 5.047 4.320 0.000 0.000 0.295 216 A C -1.175 176.458 177.584 0.082 0.000 1.071 216 A CA -0.861 51.189 52.037 0.023 0.000 0.685 216 A CB 1.552 20.561 19.000 0.016 0.000 1.285 216 A HN 0.555 nan 8.150 nan 0.000 0.405 217 C N 0.180 119.512 119.300 0.053 0.000 3.239 217 C HA 0.941 5.401 4.460 0.000 0.000 0.329 217 C C -0.444 174.594 174.990 0.080 0.000 1.252 217 C CA 0.694 59.778 59.018 0.110 0.000 1.323 217 C CB 1.091 28.861 27.740 0.051 0.000 1.663 217 C HN 1.721 nan 8.230 nan 0.000 0.487 218 T N 2.041 116.668 114.554 0.123 0.000 2.769 218 T HA 0.609 4.959 4.350 0.000 0.000 0.306 218 T C -2.167 172.599 174.700 0.110 0.000 1.400 218 T CA -0.232 61.937 62.100 0.115 0.000 1.007 218 T CB 1.576 70.534 68.868 0.150 0.000 1.392 218 T HN 0.949 nan 8.240 nan 0.000 0.500 219 D N 0.789 121.229 120.400 0.067 0.000 2.299 219 D HA 0.523 5.163 4.640 0.000 0.000 0.243 219 D C -0.506 175.666 176.300 -0.213 0.000 0.982 219 D CA -0.628 53.376 54.000 0.006 0.000 0.924 219 D CB 1.273 42.098 40.800 0.041 0.000 1.238 219 D HN 0.348 nan 8.370 nan 0.000 0.484 220 V N 1.253 121.039 119.914 -0.213 0.000 2.348 220 V HA 0.446 4.566 4.120 0.000 0.000 0.270 220 V C 0.910 176.812 176.094 -0.320 0.000 1.037 220 V CA 0.027 62.086 62.300 -0.402 0.000 0.872 220 V CB 0.106 31.870 31.823 -0.099 0.000 1.002 220 V HN 0.945 nan 8.190 nan 0.000 0.464 221 T N 1.678 115.939 114.554 -0.489 0.000 2.442 221 T HA 0.380 4.730 4.350 0.000 0.000 0.196 221 T C 1.672 176.435 174.700 0.104 0.000 0.744 221 T CA 0.382 62.433 62.100 -0.081 0.000 1.320 221 T CB 0.483 69.332 68.868 -0.033 0.000 1.899 221 T HN 0.509 nan 8.240 nan 0.000 0.464 222 G N 0.214 109.035 108.800 0.035 0.000 2.485 222 G HA2 -0.068 3.892 3.960 0.000 0.000 0.221 222 G HA3 -0.068 3.892 3.960 0.000 0.000 0.221 222 G C 0.861 175.723 174.900 -0.065 0.000 1.115 222 G CA 0.524 45.574 45.100 -0.083 0.000 0.751 222 G HN 0.492 nan 8.290 nan 0.000 0.567 223 F N 1.363 121.475 119.950 0.270 0.000 2.811 223 F HA 0.371 4.898 4.527 0.000 0.000 0.301 223 F C 1.745 177.604 175.800 0.099 0.000 1.151 223 F CA 0.000 58.000 58.000 -0.001 0.000 1.412 223 F CB -0.338 38.396 39.000 -0.442 0.000 1.113 223 F HN 0.343 nan 8.300 nan 0.000 0.579 224 G N 0.327 109.356 108.800 0.383 0.000 2.787 224 G HA2 -0.246 3.714 3.960 0.000 0.000 0.685 224 G HA3 -0.246 3.714 3.960 0.000 0.000 0.685 224 G C 0.358 175.467 174.900 0.349 0.000 1.437 224 G CA -0.301 44.967 45.100 0.280 0.000 0.872 224 G HN 0.250 nan 8.290 nan 0.000 0.566 225 L N 0.646 121.998 121.223 0.214 0.000 2.012 225 L HA 0.056 4.396 4.340 0.000 0.000 0.210 225 L C 2.828 179.818 176.870 0.201 0.000 1.073 225 L CA 2.673 57.626 54.840 0.188 0.000 0.748 225 L CB -0.768 41.353 42.059 0.102 0.000 0.891 225 L HN 0.663 nan 8.230 nan 0.000 0.431 226 L N -0.772 120.549 121.223 0.163 0.000 2.046 226 L HA -0.121 4.219 4.340 0.000 0.000 0.208 226 L C 2.565 179.558 176.870 0.205 0.000 1.077 226 L CA 1.263 56.197 54.840 0.157 0.000 0.747 226 L CB -1.624 40.499 42.059 0.105 0.000 0.896 226 L HN 0.478 nan 8.230 nan 0.000 0.432 227 G N -0.710 108.201 108.800 0.185 0.000 2.459 227 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 227 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 227 G C 1.194 176.126 174.900 0.053 0.000 1.183 227 G CA 0.898 46.062 45.100 0.107 0.000 0.776 227 G HN 0.421 nan 8.290 nan 0.000 0.552 228 H N 0.529 119.708 119.070 0.181 0.000 2.457 228 H HA 0.261 4.817 4.556 0.000 0.000 0.294 228 H C 2.768 178.165 175.328 0.114 0.000 1.064 228 H CA 1.013 57.149 56.048 0.146 0.000 1.330 228 H CB -0.002 29.852 29.762 0.154 0.000 1.395 228 H HN 0.417 nan 8.280 nan 0.000 0.541 229 A N 0.855 123.817 122.820 0.236 0.000 1.898 229 A HA -0.182 4.138 4.320 0.000 0.000 0.216 229 A C 2.102 179.782 177.584 0.159 0.000 1.181 229 A CA 1.122 53.262 52.037 0.171 0.000 0.620 229 A CB -1.036 18.063 19.000 0.165 0.000 0.819 229 A HN 0.727 nan 8.150 nan 0.000 0.442 230 W N 1.068 122.378 121.300 0.017 0.000 2.374 230 W HA -0.163 4.497 4.660 -0.000 0.000 0.288 230 W C 1.411 177.897 176.519 -0.056 0.000 1.218 230 W CA 1.482 58.812 57.345 -0.026 0.000 1.245 230 W CB -0.191 29.265 29.460 -0.006 0.000 1.126 230 W HN 0.376 nan 8.180 nan 0.000 0.545 231 N N 1.085 119.717 118.700 -0.114 0.000 2.166 231 N HA -0.190 4.550 4.740 0.000 0.000 0.186 231 N C 1.712 177.078 175.510 -0.241 0.000 1.019 231 N CA 1.966 54.889 53.050 -0.212 0.000 0.856 231 N CB -0.777 37.659 38.487 -0.085 0.000 0.993 231 N HN 0.289 nan 8.380 nan 0.000 0.426 232 I N 0.263 120.746 120.570 -0.146 0.000 2.252 232 I HA -0.251 3.919 4.170 0.000 0.000 0.245 232 I C 2.126 178.104 176.117 -0.231 0.000 1.102 232 I CA 0.654 61.877 61.300 -0.128 0.000 1.385 232 I CB -0.215 37.763 38.000 -0.037 0.000 1.064 232 I HN 0.131 nan 8.210 nan 0.000 0.414 233 C N 0.716 119.819 119.300 -0.328 0.000 2.432 233 C HA -0.187 4.273 4.460 0.000 0.000 0.277 233 C C 2.867 177.462 174.990 -0.659 0.000 1.249 233 C CA 0.918 59.671 59.018 -0.442 0.000 1.725 233 C CB -0.956 26.504 27.740 -0.466 0.000 2.028 233 C HN 0.460 nan 8.230 nan 0.000 0.477 234 K N 0.973 120.764 120.400 -1.015 0.000 2.009 234 K HA -0.172 4.148 4.320 0.000 0.000 0.210 234 K C 1.661 178.009 176.600 -0.420 0.000 1.049 234 K CA 1.726 57.501 56.287 -0.853 0.000 0.929 234 K CB -0.307 31.661 32.500 -0.885 0.000 0.714 234 K HN 0.452 nan 8.250 nan 0.000 0.440 235 N N 0.203 118.709 118.700 -0.322 0.000 2.396 235 N HA -0.046 4.694 4.740 0.000 0.000 0.180 235 N C 1.144 176.565 175.510 -0.148 0.000 1.028 235 N CA 0.841 53.780 53.050 -0.186 0.000 0.893 235 N CB 0.200 38.606 38.487 -0.136 0.000 0.967 235 N HN 0.100 nan 8.380 nan 0.000 0.440 236 S N 0.480 116.079 115.700 -0.169 0.000 2.556 236 S HA 0.089 4.559 4.470 0.000 0.000 0.216 236 S C -0.059 174.471 174.600 -0.117 0.000 0.970 236 S CA -0.423 57.707 58.200 -0.117 0.000 0.912 236 S CB 0.102 63.243 63.200 -0.097 0.000 0.790 236 S HN 0.306 nan 8.310 nan 0.000 0.504 237 N N 0.840 119.443 118.700 -0.160 0.000 2.727 237 N HA -0.173 4.567 4.740 0.000 0.000 0.249 237 N C -0.720 174.729 175.510 -0.101 0.000 1.048 237 N CA 0.516 53.487 53.050 -0.132 0.000 0.714 237 N CB -1.115 37.324 38.487 -0.080 0.000 0.959 237 N HN 0.402 nan 8.380 nan 0.000 0.544 238 I N -1.763 118.730 120.570 -0.128 0.000 3.516 238 I HA 0.867 5.037 4.170 0.000 0.000 0.302 238 I C 0.657 176.739 176.117 -0.059 0.000 1.143 238 I CA -0.653 60.605 61.300 -0.070 0.000 1.003 238 I CB 1.737 39.705 38.000 -0.054 0.000 1.347 238 I HN 0.040 nan 8.210 nan 0.000 0.486 239 G N 0.226 109.026 108.800 0.000 0.000 2.730 239 G HA2 0.866 4.826 3.960 0.000 0.000 0.289 239 G HA3 0.866 4.826 3.960 0.000 0.000 0.289 239 G C -2.078 172.855 174.900 0.054 0.000 1.341 239 G CA -0.326 44.811 45.100 0.062 0.000 0.932 239 G HN 0.849 nan 8.290 nan 0.000 0.481 240 A N 0.040 122.912 122.820 0.087 0.000 2.449 240 A HA 0.823 5.143 4.320 0.000 0.000 0.302 240 A C -0.564 177.031 177.584 0.018 0.000 1.048 240 A CA -0.718 51.352 52.037 0.055 0.000 0.708 240 A CB 1.780 20.823 19.000 0.073 0.000 1.274 240 A HN 0.759 nan 8.150 nan 0.000 0.410 241 R N 2.611 123.092 120.500 -0.031 0.000 2.360 241 R HA 0.694 5.034 4.340 0.000 0.000 0.318 241 R C -1.673 174.503 176.300 -0.208 0.000 0.950 241 R CA -0.380 55.631 56.100 -0.149 0.000 0.837 241 R CB 0.619 30.816 30.300 -0.172 0.000 1.165 241 R HN 0.686 nan 8.270 nan 0.000 0.458 242 I N 4.985 125.408 120.570 -0.244 0.000 2.433 242 I HA 0.324 4.494 4.170 0.000 0.000 0.292 242 I C -0.854 175.103 176.117 -0.267 0.000 1.001 242 I CA -0.878 60.329 61.300 -0.155 0.000 1.119 242 I CB 1.734 39.721 38.000 -0.022 0.000 1.289 242 I HN 0.530 nan 8.210 nan 0.000 0.438 243 F N 5.594 125.578 119.950 0.057 0.000 2.371 243 F HA 0.213 4.740 4.527 0.000 0.000 0.363 243 F C 0.964 176.816 175.800 0.086 0.000 1.122 243 F CA -0.423 57.621 58.000 0.075 0.000 1.129 243 F CB 0.772 39.807 39.000 0.057 0.000 1.173 243 F HN 0.428 nan 8.300 nan 0.000 0.489 244 F N 2.217 122.235 119.950 0.113 0.000 2.120 244 F HA -0.229 4.298 4.527 0.000 0.000 0.300 244 F C 2.086 177.965 175.800 0.132 0.000 1.095 244 F CA 1.769 59.808 58.000 0.066 0.000 1.249 244 F CB 0.172 39.153 39.000 -0.033 0.000 0.995 244 F HN 0.406 nan 8.300 nan 0.000 0.480 245 E N 0.159 120.497 120.200 0.230 0.000 2.472 245 E HA -0.117 4.233 4.350 0.000 0.000 0.200 245 E C 1.532 178.138 176.600 0.009 0.000 1.046 245 E CA 0.577 57.048 56.400 0.118 0.000 0.871 245 E CB -0.206 29.603 29.700 0.181 0.000 0.806 245 E HN 0.447 nan 8.360 nan 0.000 0.533 246 K N 0.109 120.527 120.400 0.029 0.000 2.355 246 K HA 0.162 4.482 4.320 0.000 0.000 0.198 246 K C 0.319 176.890 176.600 -0.049 0.000 1.039 246 K CA -0.073 56.228 56.287 0.024 0.000 1.075 246 K CB 1.030 33.592 32.500 0.104 0.000 0.870 246 K HN -0.085 nan 8.250 nan 0.000 0.540 247 V N 5.781 125.606 119.914 -0.148 0.000 2.455 247 V HA 0.118 4.238 4.120 0.000 0.000 0.273 247 V C -2.129 173.733 176.094 -0.386 0.000 1.045 247 V CA -1.520 60.647 62.300 -0.222 0.000 0.976 247 V CB 0.967 32.673 31.823 -0.194 0.000 0.993 247 V HN 0.074 nan 8.190 nan 0.000 0.475 248 P HA 0.344 nan 4.420 nan 0.000 0.281 248 P C -1.446 175.481 177.300 -0.622 0.000 1.252 248 P CA 0.001 62.537 63.100 -0.940 0.000 0.778 248 P CB 0.542 31.070 31.700 -1.954 0.000 0.895 249 Y N 0.379 120.345 120.300 -0.557 0.000 2.581 249 Y HA 0.516 5.066 4.550 0.000 0.000 0.337 249 Y C -1.111 174.557 175.900 -0.388 0.000 1.108 249 Y CA -1.766 56.061 58.100 -0.454 0.000 1.033 249 Y CB 0.499 38.827 38.460 -0.220 0.000 1.318 249 Y HN 0.157 nan 8.280 nan 0.000 0.459 250 Y N 2.091 122.479 120.300 0.147 0.000 2.442 250 Y HA 0.088 4.638 4.550 0.000 0.000 0.330 250 Y C 1.747 177.767 175.900 0.200 0.000 1.129 250 Y CA 0.084 58.243 58.100 0.097 0.000 1.365 250 Y CB 1.070 39.578 38.460 0.080 0.000 1.233 250 Y HN 0.824 nan 8.280 nan 0.000 0.529 251 Q N 1.944 121.880 119.800 0.227 0.000 2.112 251 Q HA -0.201 4.139 4.340 0.000 0.000 0.206 251 Q C 1.619 177.744 176.000 0.209 0.000 0.987 251 Q CA 1.770 57.694 55.803 0.201 0.000 0.858 251 Q CB -0.306 28.496 28.738 0.107 0.000 0.905 251 Q HN 0.831 nan 8.270 nan 0.000 0.420 252 L N -0.110 121.224 121.223 0.186 0.000 2.191 252 L HA -0.099 4.241 4.340 0.000 0.000 0.212 252 L C 2.139 179.098 176.870 0.148 0.000 1.103 252 L CA 1.711 56.629 54.840 0.130 0.000 0.769 252 L CB -0.767 41.346 42.059 0.091 0.000 0.908 252 L HN 0.176 nan 8.230 nan 0.000 0.438 253 S N -0.978 114.858 115.700 0.226 0.000 2.368 253 S HA -0.215 4.255 4.470 0.000 0.000 0.224 253 S C 1.869 176.569 174.600 0.167 0.000 1.029 253 S CA 1.304 59.629 58.200 0.208 0.000 0.988 253 S CB -0.170 63.197 63.200 0.279 0.000 0.838 253 S HN 0.554 nan 8.310 nan 0.000 0.462 254 E N 1.427 121.750 120.200 0.204 0.000 2.077 254 E HA -0.196 4.154 4.350 0.000 0.000 0.193 254 E C 1.568 178.167 176.600 -0.003 0.000 0.989 254 E CA 1.202 57.683 56.400 0.135 0.000 0.800 254 E CB -0.090 29.768 29.700 0.264 0.000 0.746 254 E HN 0.336 nan 8.360 nan 0.000 0.452 255 N N 0.726 119.442 118.700 0.027 0.000 2.120 255 N HA -0.159 4.581 4.740 0.000 0.000 0.188 255 N C 2.034 177.542 175.510 -0.004 0.000 1.024 255 N CA 0.994 54.033 53.050 -0.019 0.000 0.852 255 N CB -0.377 38.116 38.487 0.010 0.000 1.003 255 N HN 0.247 nan 8.380 nan 0.000 0.424 256 L N 0.108 121.357 121.223 0.044 0.000 2.056 256 L HA -0.056 4.284 4.340 0.000 0.000 0.207 256 L C 2.336 179.270 176.870 0.106 0.000 1.078 256 L CA 0.630 55.508 54.840 0.063 0.000 0.749 256 L CB -0.429 41.675 42.059 0.076 0.000 0.901 256 L HN 0.020 nan 8.230 nan 0.000 0.433 257 V N 0.068 120.063 119.914 0.135 0.000 2.490 257 V HA -0.259 3.861 4.120 0.000 0.000 0.250 257 V C 2.332 178.517 176.094 0.152 0.000 1.061 257 V CA 1.755 64.183 62.300 0.212 0.000 1.064 257 V CB -0.278 31.655 31.823 0.184 0.000 0.670 257 V HN 0.407 nan 8.190 nan 0.000 0.461 258 K N -0.513 119.884 120.400 -0.005 0.000 2.439 258 K HA -0.018 4.302 4.320 0.000 0.000 0.197 258 K C 1.259 177.842 176.600 -0.028 0.000 1.041 258 K CA 0.513 56.731 56.287 -0.116 0.000 0.970 258 K CB 0.039 32.344 32.500 -0.325 0.000 0.773 258 K HN 0.272 nan 8.250 nan 0.000 0.479 259 K N 0.758 121.171 120.400 0.022 0.000 2.437 259 K HA 0.080 4.400 4.320 0.000 0.000 0.205 259 K C -0.331 176.302 176.600 0.056 0.000 1.026 259 K CA 0.061 56.362 56.287 0.023 0.000 1.153 259 K CB 0.872 33.375 32.500 0.006 0.000 0.863 259 K HN -0.044 nan 8.250 nan 0.000 0.502 260 K N -0.012 120.474 120.400 0.144 0.000 3.230 260 K HA -0.180 4.140 4.320 0.000 0.000 0.285 260 K C -0.133 176.444 176.600 -0.038 0.000 1.196 260 K CA 0.666 57.062 56.287 0.181 0.000 0.838 260 K CB -2.406 30.133 32.500 0.065 0.000 1.262 260 K HN 0.290 nan 8.250 nan 0.000 0.492 261 I N 1.874 122.496 120.570 0.086 0.000 2.330 261 I HA 0.338 4.508 4.170 0.000 0.000 0.286 261 I C -0.003 176.193 176.117 0.131 0.000 1.025 261 I CA -0.873 60.416 61.300 -0.019 0.000 1.197 261 I CB 0.380 38.391 38.000 0.018 0.000 1.358 261 I HN 0.160 nan 8.210 nan 0.000 0.467 262 Y N 4.430 124.747 120.300 0.028 0.000 2.662 262 Y HA 0.598 5.148 4.550 -0.000 0.000 0.334 262 Y C -3.240 172.677 175.900 0.029 0.000 1.185 262 Y CA -2.993 55.128 58.100 0.035 0.000 1.074 262 Y CB 0.231 38.721 38.460 0.049 0.000 1.330 262 Y HN 0.195 nan 8.280 nan 0.000 0.458 263 P HA 0.174 nan 4.420 nan 0.000 0.271 263 P C 0.206 177.611 177.300 0.175 0.000 1.218 263 P CA -0.393 62.781 63.100 0.123 0.000 0.780 263 P CB 1.093 32.860 31.700 0.111 0.000 0.901 264 K N 1.369 121.825 120.400 0.093 0.000 2.209 264 K HA -0.099 4.221 4.320 0.000 0.000 0.204 264 K C 1.896 178.571 176.600 0.125 0.000 1.048 264 K CA 1.703 58.054 56.287 0.107 0.000 0.940 264 K CB -1.198 31.335 32.500 0.056 0.000 0.729 264 K HN 0.478 nan 8.250 nan 0.000 0.451 265 G N 1.096 109.958 108.800 0.104 0.000 2.462 265 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 265 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 265 G C 1.645 176.613 174.900 0.113 0.000 1.121 265 G CA 0.784 45.941 45.100 0.094 0.000 0.758 265 G HN 0.480 nan 8.290 nan 0.000 0.559 266 A N 0.805 123.708 122.820 0.138 0.000 1.898 266 A HA 0.079 4.399 4.320 0.000 0.000 0.216 266 A C 2.364 179.999 177.584 0.086 0.000 1.181 266 A CA 1.161 53.263 52.037 0.109 0.000 0.620 266 A CB -0.288 18.774 19.000 0.104 0.000 0.819 266 A HN 0.378 nan 8.150 nan 0.000 0.442 267 I N -0.551 120.094 120.570 0.125 0.000 2.315 267 I HA -0.238 3.932 4.170 0.000 0.000 0.248 267 I C 2.429 178.604 176.117 0.097 0.000 1.117 267 I CA 1.470 62.831 61.300 0.102 0.000 1.404 267 I CB -0.443 37.645 38.000 0.148 0.000 1.071 267 I HN 0.423 nan 8.210 nan 0.000 0.419 268 E N 0.839 121.107 120.200 0.114 0.000 2.072 268 E HA -0.183 4.167 4.350 0.000 0.000 0.191 268 E C 1.921 178.618 176.600 0.163 0.000 0.985 268 E CA 1.061 57.539 56.400 0.131 0.000 0.801 268 E CB -0.055 29.719 29.700 0.124 0.000 0.750 268 E HN 0.447 nan 8.360 nan 0.000 0.452 269 N N 0.773 119.560 118.700 0.145 0.000 2.142 269 N HA -0.139 4.601 4.740 0.000 0.000 0.186 269 N C 1.862 177.464 175.510 0.153 0.000 1.023 269 N CA 0.663 53.808 53.050 0.158 0.000 0.852 269 N CB -0.307 38.269 38.487 0.148 0.000 0.998 269 N HN 0.087 nan 8.380 nan 0.000 0.424 270 L N 2.070 123.349 121.223 0.092 0.000 2.017 270 L HA -0.043 4.298 4.340 0.000 0.000 0.208 270 L C 1.501 178.393 176.870 0.036 0.000 1.073 270 L CA 1.700 56.565 54.840 0.042 0.000 0.745 270 L CB -0.935 41.121 42.059 -0.006 0.000 0.894 270 L HN 0.081 nan 8.230 nan 0.000 0.432 271 N N -0.942 117.790 118.700 0.054 0.000 2.289 271 N HA -0.215 4.525 4.740 0.000 0.000 0.184 271 N C 1.770 177.293 175.510 0.022 0.000 1.016 271 N CA 1.342 54.404 53.050 0.020 0.000 0.872 271 N CB -0.410 38.097 38.487 0.034 0.000 0.973 271 N HN 0.442 nan 8.380 nan 0.000 0.433 272 F N 1.316 121.241 119.950 -0.040 0.000 2.367 272 F HA -0.057 4.471 4.527 0.000 0.000 0.298 272 F C 1.890 177.635 175.800 -0.091 0.000 1.094 272 F CA 0.545 58.519 58.000 -0.043 0.000 1.409 272 F CB 0.226 39.229 39.000 0.005 0.000 1.064 272 F HN -0.113 nan 8.300 nan 0.000 0.528 273 V N -3.562 116.397 119.914 0.075 0.000 3.660 273 V HA 0.129 4.249 4.120 0.000 0.000 0.276 273 V C 1.855 177.806 176.094 -0.238 0.000 1.317 273 V CA 0.291 62.545 62.300 -0.077 0.000 1.097 273 V CB -0.534 31.284 31.823 -0.008 0.000 0.863 273 V HN 0.097 nan 8.190 nan 0.000 0.438 274 K N 1.233 121.502 120.400 -0.219 0.000 2.211 274 K HA -0.106 4.214 4.320 0.000 0.000 0.204 274 K C 1.603 177.995 176.600 -0.347 0.000 1.047 274 K CA 1.498 57.644 56.287 -0.234 0.000 0.935 274 K CB -0.224 32.173 32.500 -0.173 0.000 0.728 274 K HN 0.486 nan 8.250 nan 0.000 0.452 275 N N -0.204 118.152 118.700 -0.574 0.000 2.494 275 N HA -0.069 4.671 4.740 0.000 0.000 0.182 275 N C 0.296 175.304 175.510 -0.836 0.000 1.076 275 N CA 0.944 53.550 53.050 -0.739 0.000 0.908 275 N CB 0.305 38.208 38.487 -0.972 0.000 0.967 275 N HN 0.286 nan 8.380 nan 0.000 0.449 276 Y N -0.616 119.427 120.300 -0.429 0.000 2.626 276 Y HA 0.337 4.887 4.550 0.000 0.000 0.248 276 Y C -0.063 175.597 175.900 -0.400 0.000 1.147 276 Y CA -0.801 56.978 58.100 -0.536 0.000 1.219 276 Y CB 0.239 37.960 38.460 -1.231 0.000 1.279 276 Y HN -0.135 nan 8.280 nan 0.000 0.541 277 L N 1.973 123.074 121.223 -0.203 0.000 2.275 277 L HA 0.484 4.824 4.340 0.000 0.000 0.288 277 L C -0.585 176.221 176.870 -0.107 0.000 1.046 277 L CA -0.772 53.985 54.840 -0.138 0.000 0.805 277 L CB 0.870 42.848 42.059 -0.136 0.000 1.193 277 L HN -0.039 nan 8.230 nan 0.000 0.426 278 K N 4.053 124.406 120.400 -0.078 0.000 2.449 278 K HA 0.609 4.929 4.320 0.000 0.000 0.257 278 K C -1.080 175.475 176.600 -0.074 0.000 0.989 278 K CA -0.338 55.908 56.287 -0.068 0.000 0.916 278 K CB 1.415 33.887 32.500 -0.047 0.000 1.136 278 K HN 0.643 nan 8.250 nan 0.000 0.439 279 S N 1.727 117.378 115.700 -0.082 0.000 2.567 279 S HA 0.259 4.729 4.470 0.000 0.000 0.270 279 S C -1.087 173.457 174.600 -0.093 0.000 1.152 279 S CA -0.648 57.497 58.200 -0.092 0.000 0.835 279 S CB 1.281 64.416 63.200 -0.109 0.000 1.115 279 S HN 0.661 nan 8.310 nan 0.000 0.459 280 N N 1.835 120.477 118.700 -0.096 0.000 2.170 280 N HA 0.376 5.116 4.740 0.000 0.000 0.222 280 N C -0.478 174.959 175.510 -0.122 0.000 1.218 280 N CA -0.107 52.889 53.050 -0.091 0.000 0.889 280 N CB 0.081 38.530 38.487 -0.063 0.000 1.083 280 N HN 0.595 nan 8.380 nan 0.000 0.520 281 L N 0.710 121.828 121.223 -0.174 0.000 2.467 281 L HA 0.151 4.491 4.340 0.000 0.000 0.270 281 L C 0.366 177.057 176.870 -0.299 0.000 1.205 281 L CA -0.394 54.282 54.840 -0.274 0.000 0.828 281 L CB 0.236 42.060 42.059 -0.392 0.000 1.101 281 L HN 0.150 nan 8.230 nan 0.000 0.479 282 D N 1.473 121.661 120.400 -0.353 0.000 2.406 282 D HA -0.068 4.572 4.640 0.000 0.000 0.234 282 D C 0.923 177.002 176.300 -0.369 0.000 1.196 282 D CA 0.223 54.054 54.000 -0.282 0.000 0.881 282 D CB 0.452 41.143 40.800 -0.182 0.000 1.205 282 D HN 0.437 nan 8.370 nan 0.000 0.453 283 N N 0.756 119.351 118.700 -0.175 0.000 2.069 283 N HA -0.148 4.592 4.740 0.000 0.000 0.191 283 N C 1.825 177.222 175.510 -0.189 0.000 1.031 283 N CA 1.260 54.220 53.050 -0.150 0.000 0.852 283 N CB -0.195 38.265 38.487 -0.044 0.000 1.018 283 N HN 0.647 nan 8.380 nan 0.000 0.423 284 W N 1.517 122.714 121.300 -0.172 0.000 2.331 284 W HA -0.160 4.500 4.660 0.000 0.000 0.291 284 W C 0.963 177.355 176.519 -0.211 0.000 1.214 284 W CA 0.770 58.003 57.345 -0.186 0.000 1.228 284 W CB -0.726 28.660 29.460 -0.123 0.000 1.135 284 W HN 0.078 nan 8.180 nan 0.000 0.537 285 K N 0.848 120.537 120.400 -1.184 0.000 2.062 285 K HA -0.063 4.257 4.320 0.000 0.000 0.205 285 K C 2.362 178.653 176.600 -0.516 0.000 1.051 285 K CA 1.653 57.179 56.287 -1.268 0.000 0.941 285 K CB -0.484 30.840 32.500 -1.959 0.000 0.719 285 K HN 0.183 nan 8.250 nan 0.000 0.440 286 L N 0.888 121.859 121.223 -0.421 0.000 2.093 286 L HA -0.140 4.200 4.340 0.000 0.000 0.208 286 L C 2.339 179.114 176.870 -0.157 0.000 1.085 286 L CA 0.985 55.690 54.840 -0.226 0.000 0.755 286 L CB -0.397 41.541 42.059 -0.201 0.000 0.904 286 L HN 0.161 nan 8.230 nan 0.000 0.435 287 I N -0.395 120.056 120.570 -0.197 0.000 2.252 287 I HA -0.314 3.856 4.170 0.000 0.000 0.245 287 I C 2.526 178.571 176.117 -0.119 0.000 1.102 287 I CA 1.238 62.415 61.300 -0.205 0.000 1.385 287 I CB -0.161 37.597 38.000 -0.403 0.000 1.064 287 I HN 0.248 nan 8.210 nan 0.000 0.414 288 L N 0.668 121.839 121.223 -0.085 0.000 2.017 288 L HA -0.231 4.109 4.340 0.000 0.000 0.208 288 L C 2.482 179.348 176.870 -0.006 0.000 1.073 288 L CA 1.676 56.501 54.840 -0.024 0.000 0.745 288 L CB -0.162 41.885 42.059 -0.020 0.000 0.894 288 L HN 0.238 nan 8.230 nan 0.000 0.432 289 L N -1.022 120.204 121.223 0.005 0.000 2.353 289 L HA -0.157 4.183 4.340 0.000 0.000 0.220 289 L C 2.071 178.969 176.870 0.047 0.000 1.133 289 L CA 0.721 55.583 54.840 0.036 0.000 0.798 289 L CB -0.251 41.843 42.059 0.058 0.000 0.922 289 L HN 0.202 nan 8.230 nan 0.000 0.445 290 S N -2.078 113.640 115.700 0.029 0.000 2.524 290 S HA 0.010 4.480 4.470 0.000 0.000 0.215 290 S C 0.354 175.001 174.600 0.079 0.000 0.986 290 S CA -0.427 57.809 58.200 0.060 0.000 0.911 290 S CB -0.120 63.101 63.200 0.035 0.000 0.805 290 S HN 0.304 nan 8.310 nan 0.000 0.501 291 D N 3.574 124.012 120.400 0.064 0.000 2.487 291 D HA 0.094 4.734 4.640 0.000 0.000 0.243 291 D C -2.701 173.660 176.300 0.103 0.000 1.154 291 D CA -1.333 52.717 54.000 0.083 0.000 0.876 291 D CB 0.551 41.400 40.800 0.081 0.000 1.161 291 D HN 0.059 nan 8.370 nan 0.000 0.478 292 P HA -0.007 nan 4.420 nan 0.000 0.264 292 P C -0.787 176.565 177.300 0.087 0.000 1.193 292 P CA -0.117 63.037 63.100 0.089 0.000 0.763 292 P CB 0.722 32.456 31.700 0.058 0.000 0.810 293 V N 4.097 124.063 119.914 0.087 0.000 2.630 293 V HA 0.391 4.511 4.120 0.000 0.000 0.305 293 V C 0.378 176.510 176.094 0.063 0.000 1.046 293 V CA -0.222 62.125 62.300 0.079 0.000 0.934 293 V CB 1.992 33.858 31.823 0.071 0.000 1.003 293 V HN 0.433 nan 8.190 nan 0.000 0.451 294 T N 2.185 116.783 114.554 0.074 0.000 2.779 294 T HA 0.335 4.685 4.350 0.000 0.000 0.280 294 T C 0.342 175.093 174.700 0.085 0.000 0.987 294 T CA 0.021 62.167 62.100 0.076 0.000 0.966 294 T CB 1.126 70.044 68.868 0.084 0.000 0.933 294 T HN 0.983 nan 8.240 nan 0.000 0.442 295 S N 2.233 117.982 115.700 0.081 0.000 3.550 295 S HA -0.132 4.338 4.470 0.000 0.000 0.372 295 S C 0.918 175.573 174.600 0.092 0.000 0.966 295 S CA 0.351 58.606 58.200 0.091 0.000 1.229 295 S CB -1.277 61.987 63.200 0.106 0.000 0.917 295 S HN 1.133 nan 8.310 nan 0.000 0.496 296 G N 0.691 109.531 108.800 0.067 0.000 2.611 296 G HA2 0.607 4.567 3.960 0.000 0.000 0.273 296 G HA3 0.607 4.567 3.960 0.000 0.000 0.273 296 G C 0.688 175.635 174.900 0.080 0.000 1.305 296 G CA -0.112 45.028 45.100 0.066 0.000 1.010 296 G HN 0.929 nan 8.290 nan 0.000 0.509 297 G N -1.843 107.009 108.800 0.087 0.000 2.532 297 G HA2 0.506 4.466 3.960 0.000 0.000 0.291 297 G HA3 0.506 4.466 3.960 0.000 0.000 0.291 297 G C -0.303 174.671 174.900 0.124 0.000 1.349 297 G CA -0.925 44.248 45.100 0.123 0.000 1.038 297 G HN 0.538 nan 8.290 nan 0.000 0.518 298 L N -0.381 120.952 121.223 0.183 0.000 2.357 298 L HA 0.492 4.832 4.340 0.000 0.000 0.273 298 L C -0.661 176.365 176.870 0.259 0.000 1.080 298 L CA -0.746 54.233 54.840 0.232 0.000 0.803 298 L CB 1.627 43.860 42.059 0.290 0.000 1.174 298 L HN 0.269 nan 8.230 nan 0.000 0.443 299 L N 4.249 125.611 121.223 0.231 0.000 2.343 299 L HA 0.600 4.940 4.340 0.000 0.000 0.278 299 L C -0.926 176.075 176.870 0.219 0.000 0.996 299 L CA -0.103 54.816 54.840 0.131 0.000 0.831 299 L CB 1.028 43.148 42.059 0.102 0.000 1.232 299 L HN 0.418 nan 8.230 nan 0.000 0.413 300 F N 0.943 120.926 119.950 0.054 0.000 2.643 300 F HA 0.898 5.425 4.527 -0.000 0.000 0.314 300 F C -0.571 175.246 175.800 0.028 0.000 1.096 300 F CA -0.626 57.393 58.000 0.030 0.000 0.953 300 F CB 1.342 40.352 39.000 0.015 0.000 1.345 300 F HN 0.426 nan 8.300 nan 0.000 0.468 301 T N 1.087 115.779 114.554 0.230 0.000 2.794 301 T HA 0.787 5.137 4.350 0.000 0.000 0.280 301 T C -0.508 174.296 174.700 0.173 0.000 0.987 301 T CA -0.499 61.673 62.100 0.119 0.000 0.993 301 T CB 1.294 70.204 68.868 0.071 0.000 0.939 301 T HN 1.022 nan 8.240 nan 0.000 0.449 302 I N -0.493 120.144 120.570 0.112 0.000 2.969 302 I HA 0.642 4.812 4.170 0.000 0.000 0.307 302 I C -0.948 175.198 176.117 0.048 0.000 1.149 302 I CA -1.448 59.913 61.300 0.102 0.000 1.008 302 I CB 2.107 40.185 38.000 0.130 0.000 1.232 302 I HN 0.342 nan 8.210 nan 0.000 0.435 303 N N 2.829 121.549 118.700 0.035 0.000 2.508 303 N HA 0.167 4.907 4.740 0.000 0.000 0.264 303 N C 0.406 175.924 175.510 0.014 0.000 1.216 303 N CA -0.271 52.792 53.050 0.021 0.000 0.943 303 N CB 1.373 39.868 38.487 0.014 0.000 1.113 303 N HN 0.619 nan 8.380 nan 0.000 0.447 304 K N 1.208 121.616 120.400 0.013 0.000 2.281 304 K HA -0.149 4.171 4.320 0.000 0.000 0.203 304 K C 0.591 177.192 176.600 0.002 0.000 1.046 304 K CA 1.162 57.455 56.287 0.009 0.000 0.938 304 K CB 0.149 32.657 32.500 0.013 0.000 0.737 304 K HN 0.440 nan 8.250 nan 0.000 0.458 305 E N 0.618 120.819 120.200 0.001 0.000 2.418 305 E HA -0.066 4.284 4.350 0.000 0.000 0.197 305 E C 1.174 177.768 176.600 -0.010 0.000 1.026 305 E CA 0.703 57.101 56.400 -0.004 0.000 0.862 305 E CB 0.194 29.893 29.700 -0.002 0.000 0.799 305 E HN 0.071 nan 8.360 nan 0.000 0.518 306 K N -0.027 120.366 120.400 -0.011 0.000 2.426 306 K HA 0.109 4.429 4.320 0.000 0.000 0.193 306 K C 1.671 178.246 176.600 -0.041 0.000 1.028 306 K CA 0.059 56.333 56.287 -0.022 0.000 1.047 306 K CB 0.089 32.582 32.500 -0.011 0.000 0.821 306 K HN 0.238 nan 8.250 nan 0.000 0.513 307 L N 1.226 122.430 121.223 -0.033 0.000 2.353 307 L HA -0.134 4.206 4.340 0.000 0.000 0.220 307 L C 2.210 179.058 176.870 -0.038 0.000 1.133 307 L CA 1.096 55.912 54.840 -0.040 0.000 0.798 307 L CB -0.001 42.050 42.059 -0.014 0.000 0.922 307 L HN 0.239 nan 8.230 nan 0.000 0.445 308 E N -0.363 119.819 120.200 -0.030 0.000 2.371 308 E HA -0.149 4.201 4.350 0.000 0.000 0.194 308 E C 1.689 178.269 176.600 -0.033 0.000 1.012 308 E CA 0.522 56.908 56.400 -0.024 0.000 0.860 308 E CB 0.339 30.029 29.700 -0.017 0.000 0.811 308 E HN 0.493 nan 8.360 nan 0.000 0.502 309 K N 0.086 120.457 120.400 -0.049 0.000 2.329 309 K HA 0.139 4.459 4.320 0.000 0.000 0.198 309 K C 2.127 178.674 176.600 -0.089 0.000 1.085 309 K CA 0.184 56.438 56.287 -0.055 0.000 0.961 309 K CB -0.003 32.468 32.500 -0.048 0.000 0.971 309 K HN 0.047 nan 8.250 nan 0.000 0.502 310 I N 2.666 123.150 120.570 -0.143 0.000 2.182 310 I HA -0.436 3.734 4.170 0.000 0.000 0.248 310 I C 2.179 178.119 176.117 -0.295 0.000 1.073 310 I CA 1.802 62.934 61.300 -0.281 0.000 1.335 310 I CB -0.008 37.711 38.000 -0.468 0.000 1.031 310 I HN 0.321 nan 8.210 nan 0.000 0.420 311 D N 0.044 120.359 120.400 -0.141 0.000 2.117 311 D HA -0.260 4.380 4.640 0.000 0.000 0.198 311 D C 2.014 178.328 176.300 0.023 0.000 0.982 311 D CA 1.538 55.564 54.000 0.043 0.000 0.828 311 D CB -0.023 40.837 40.800 0.099 0.000 0.967 311 D HN 0.560 nan 8.370 nan 0.000 0.464 312 E N -0.519 119.674 120.200 -0.012 0.000 2.107 312 E HA -0.102 4.248 4.350 0.000 0.000 0.191 312 E C 1.827 178.415 176.600 -0.019 0.000 0.982 312 E CA 0.968 57.362 56.400 -0.011 0.000 0.809 312 E CB 0.199 29.890 29.700 -0.016 0.000 0.756 312 E HN 0.174 nan 8.360 nan 0.000 0.459 313 T N 0.601 115.132 114.554 -0.039 0.000 2.746 313 T HA -0.127 4.223 4.350 0.000 0.000 0.267 313 T C 1.867 176.548 174.700 -0.031 0.000 1.039 313 T CA 1.256 63.331 62.100 -0.043 0.000 1.142 313 T CB -0.234 68.596 68.868 -0.063 0.000 0.866 313 T HN 0.284 nan 8.240 nan 0.000 0.444 314 A N 1.574 124.379 122.820 -0.026 0.000 1.930 314 A HA -0.080 4.240 4.320 0.000 0.000 0.217 314 A C 2.271 179.871 177.584 0.026 0.000 1.175 314 A CA 1.367 53.418 52.037 0.023 0.000 0.627 314 A CB -0.372 18.701 19.000 0.121 0.000 0.815 314 A HN 0.427 nan 8.150 nan 0.000 0.443 315 K N -0.362 120.050 120.400 0.019 0.000 2.057 315 K HA -0.121 4.199 4.320 0.000 0.000 0.206 315 K C 1.972 178.571 176.600 -0.003 0.000 1.050 315 K CA 1.485 57.776 56.287 0.006 0.000 0.935 315 K CB -0.142 32.360 32.500 0.003 0.000 0.715 315 K HN 0.620 nan 8.250 nan 0.000 0.439 316 E N 0.868 121.064 120.200 -0.007 0.000 2.028 316 E HA -0.148 4.202 4.350 0.000 0.000 0.191 316 E C 1.951 178.543 176.600 -0.012 0.000 0.988 316 E CA 0.974 57.368 56.400 -0.011 0.000 0.799 316 E CB -0.071 29.620 29.700 -0.016 0.000 0.755 316 E HN 0.215 nan 8.360 nan 0.000 0.447 317 L N 0.644 121.858 121.223 -0.015 0.000 2.362 317 L HA -0.055 4.285 4.340 0.000 0.000 0.219 317 L C 0.035 176.898 176.870 -0.012 0.000 1.134 317 L CA 0.469 55.298 54.840 -0.018 0.000 0.807 317 L CB -0.479 41.565 42.059 -0.025 0.000 0.927 317 L HN 0.144 nan 8.230 nan 0.000 0.447 318 E N -0.263 119.934 120.200 -0.004 0.000 2.260 318 E HA -0.166 4.184 4.350 0.000 0.000 0.204 318 E C -0.674 175.929 176.600 0.005 0.000 1.319 318 E CA 0.107 56.507 56.400 -0.001 0.000 0.679 318 E CB -1.210 28.489 29.700 -0.001 0.000 1.158 318 E HN 0.151 nan 8.360 nan 0.000 0.376 319 V N 1.317 121.239 119.914 0.013 0.000 2.851 319 V HA 0.354 4.474 4.120 0.000 0.000 0.307 319 V C -0.612 175.494 176.094 0.020 0.000 1.129 319 V CA -0.935 61.381 62.300 0.028 0.000 0.932 319 V CB 2.023 33.871 31.823 0.041 0.000 1.024 319 V HN 0.346 nan 8.190 nan 0.000 0.426 320 N N 4.187 122.866 118.700 -0.035 0.000 2.445 320 N HA 0.517 5.257 4.740 0.000 0.000 0.264 320 N C -1.103 174.277 175.510 -0.216 0.000 1.227 320 N CA 0.142 53.028 53.050 -0.274 0.000 0.963 320 N CB 1.356 39.572 38.487 -0.451 0.000 1.188 320 N HN 0.816 nan 8.380 nan 0.000 0.491 321 Y N -2.420 117.482 120.300 -0.663 0.000 2.609 321 Y HA 0.642 5.192 4.550 -0.000 0.000 0.336 321 Y C -2.025 173.515 175.900 -0.601 0.000 1.129 321 Y CA -1.260 56.621 58.100 -0.365 0.000 1.040 321 Y CB 1.342 39.705 38.460 -0.162 0.000 1.310 321 Y HN 0.367 nan 8.280 nan 0.000 0.460 322 W N 3.947 125.269 121.300 0.037 0.000 3.042 322 W HA 0.505 5.165 4.660 0.000 0.000 0.337 322 W C -1.475 175.069 176.519 0.042 0.000 1.086 322 W CA -1.184 56.128 57.345 -0.055 0.000 1.236 322 W CB 2.487 31.889 29.460 -0.097 0.000 1.381 322 W HN 0.542 nan 8.180 nan 0.000 0.472 323 I N 5.399 126.113 120.570 0.239 0.000 2.294 323 I HA 0.056 4.226 4.170 0.000 0.000 0.295 323 I C 1.487 177.697 176.117 0.154 0.000 1.098 323 I CA 0.069 61.465 61.300 0.161 0.000 1.277 323 I CB 0.488 38.567 38.000 0.131 0.000 1.434 323 I HN 0.423 nan 8.210 nan 0.000 0.498 324 I N 2.248 122.902 120.570 0.139 0.000 3.603 324 I HA 0.504 4.674 4.170 0.000 0.000 0.297 324 I C 0.840 177.089 176.117 0.219 0.000 1.269 324 I CA 0.139 61.529 61.300 0.151 0.000 1.361 324 I CB 0.250 38.304 38.000 0.090 0.000 1.063 324 I HN 0.593 nan 8.210 nan 0.000 0.448 325 G N 1.618 110.536 108.800 0.196 0.000 2.364 325 G HA2 0.413 4.373 3.960 0.000 0.000 0.286 325 G HA3 0.413 4.373 3.960 0.000 0.000 0.286 325 G C -1.880 173.114 174.900 0.157 0.000 1.241 325 G CA -0.139 45.103 45.100 0.237 0.000 0.887 325 G HN 0.482 nan 8.290 nan 0.000 0.484 326 E N -1.245 119.028 120.200 0.121 0.000 2.412 326 E HA 0.583 4.933 4.350 0.000 0.000 0.279 326 E C -0.586 176.046 176.600 0.053 0.000 0.984 326 E CA -0.666 55.786 56.400 0.086 0.000 0.788 326 E CB 1.602 31.368 29.700 0.111 0.000 1.277 326 E HN 0.778 nan 8.360 nan 0.000 0.455 327 T N 0.116 114.695 114.554 0.041 0.000 2.904 327 T HA 0.597 4.947 4.350 0.000 0.000 0.290 327 T C 0.716 175.434 174.700 0.030 0.000 1.018 327 T CA -0.594 61.524 62.100 0.029 0.000 1.075 327 T CB 0.273 69.152 68.868 0.019 0.000 0.986 327 T HN 0.557 nan 8.240 nan 0.000 0.523 328 I N -1.333 119.253 120.570 0.026 0.000 3.145 328 I HA 0.765 4.935 4.170 0.000 0.000 0.313 328 I C 1.115 177.246 176.117 0.023 0.000 1.122 328 I CA -1.757 59.559 61.300 0.027 0.000 0.987 328 I CB 1.312 39.328 38.000 0.027 0.000 1.236 328 I HN 0.654 nan 8.210 nan 0.000 0.453 329 A N 1.385 124.218 122.820 0.023 0.000 1.872 329 A HA -0.064 4.256 4.320 0.000 0.000 0.214 329 A C 1.186 178.786 177.584 0.027 0.000 1.187 329 A CA 0.947 52.995 52.037 0.019 0.000 0.614 329 A CB -0.567 18.443 19.000 0.018 0.000 0.826 329 A HN 0.875 nan 8.150 nan 0.000 0.442 330 E N 1.266 121.487 120.200 0.036 0.000 2.480 330 E HA -0.048 4.302 4.350 0.000 0.000 0.258 330 E C -0.722 175.926 176.600 0.079 0.000 0.984 330 E CA -0.082 56.348 56.400 0.051 0.000 0.930 330 E CB -0.134 29.594 29.700 0.046 0.000 0.936 330 E HN 0.541 nan 8.360 nan 0.000 0.466 331 N N 4.562 123.320 118.700 0.098 0.000 2.892 331 N HA 0.049 4.789 4.740 0.000 0.000 0.300 331 N C -0.672 175.027 175.510 0.315 0.000 1.211 331 N CA -0.309 52.837 53.050 0.160 0.000 1.158 331 N CB 0.151 38.712 38.487 0.124 0.000 1.455 331 N HN 0.275 nan 8.380 nan 0.000 0.524 332 V N -1.776 118.324 119.914 0.310 0.000 3.230 332 V HA 0.504 4.624 4.120 0.000 0.000 0.302 332 V C -1.009 175.236 176.094 0.252 0.000 1.421 332 V CA -1.161 61.303 62.300 0.274 0.000 1.065 332 V CB 2.067 33.956 31.823 0.111 0.000 1.097 332 V HN 0.064 nan 8.190 nan 0.000 0.460 333 L N 1.312 122.606 121.223 0.118 0.000 2.295 333 L HA 0.571 4.911 4.340 0.000 0.000 0.281 333 L C -0.102 176.772 176.870 0.006 0.000 1.018 333 L CA -0.140 54.755 54.840 0.092 0.000 0.841 333 L CB 1.363 43.465 42.059 0.071 0.000 1.218 333 L HN 0.763 nan 8.230 nan 0.000 0.424 334 E N 3.169 123.360 120.200 -0.016 0.000 2.046 334 E HA 0.277 4.627 4.350 0.000 0.000 0.279 334 E C -1.018 175.509 176.600 -0.122 0.000 0.989 334 E CA -0.399 55.958 56.400 -0.072 0.000 0.798 334 E CB 1.883 31.531 29.700 -0.088 0.000 1.086 334 E HN 0.244 nan 8.360 nan 0.000 0.399 335 V N 6.524 126.373 119.914 -0.108 0.000 2.311 335 V HA 0.301 4.421 4.120 0.000 0.000 0.275 335 V C 0.114 176.136 176.094 -0.120 0.000 1.022 335 V CA -0.364 61.870 62.300 -0.110 0.000 0.830 335 V CB 0.348 32.131 31.823 -0.067 0.000 1.012 335 V HN 0.537 nan 8.190 nan 0.000 0.452 336 L N 0.000 121.122 121.223 -0.168 0.000 2.949 336 L HA 0.000 4.340 4.340 0.000 0.000 0.249 336 L CA 0.000 54.789 54.840 -0.084 0.000 0.813 336 L CB 0.000 41.978 42.059 -0.134 0.000 0.961 336 L HN 0.000 nan 8.230 nan 0.000 0.502