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 2vvi_1_D DATA FIRST_RESID 1 DATA SEQUENCE MSAIKPDMKI NLRMEGNVNG HHFVIDGDGT GKPFEGKQSM DLEVKEGGPL DATA SEQUENCE PFAFDILTTA FXXXNRVFAE YPDHIQDYFK QSFPKGYSWE RSLTFEDGGI DATA SEQUENCE CIARNDITME GDTFYNKVRF HGVNFPANGP VMQKKTLKWE PSTEKMYVRD DATA SEQUENCE GVLTGDITMA LLLEGNAHYR CDSRTTYKAK EKGVKLPGYH LVDHCIEILS DATA SEQUENCE HDKDYNKVKL YEHAVAHSGL PD 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 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 S N 1.494 117.240 115.700 0.076 0.000 2.404 2 S HA 0.518 4.600 4.470 -0.646 0.000 0.223 2 S C 1.343 176.019 174.600 0.127 0.000 1.040 2 S CA 1.132 59.400 58.200 0.114 0.000 0.957 2 S CB 0.324 63.603 63.200 0.132 0.000 0.826 2 S HN 1.197 nan 8.310 nan 0.000 0.491 3 A N 0.488 123.367 122.820 0.098 0.000 2.945 3 A HA -0.184 3.748 4.320 -0.646 0.000 0.251 3 A C 0.232 177.843 177.584 0.044 0.000 1.355 3 A CA 0.427 52.504 52.037 0.067 0.000 0.905 3 A CB -2.480 16.552 19.000 0.054 0.000 1.104 3 A HN 0.466 nan 8.150 nan 0.000 0.733 4 I N 0.376 121.004 120.570 0.097 0.000 2.352 4 I HA 0.258 4.041 4.170 -0.646 0.000 0.290 4 I C 0.631 176.884 176.117 0.226 0.000 1.036 4 I CA -0.344 61.000 61.300 0.074 0.000 1.336 4 I CB 0.910 38.925 38.000 0.024 0.000 1.407 4 I HN 0.192 nan 8.210 nan 0.000 0.497 5 K N 8.320 128.795 120.400 0.126 0.000 2.118 5 K HA 0.306 4.239 4.320 -0.646 0.000 0.264 5 K C -1.606 175.171 176.600 0.295 0.000 1.000 5 K CA -1.484 54.900 56.287 0.161 0.000 0.929 5 K CB 0.476 33.008 32.500 0.054 0.000 1.021 5 K HN 0.145 nan 8.250 nan 0.000 0.463 6 P HA -0.134 nan 4.420 nan 0.000 0.217 6 P C -0.741 176.708 177.300 0.248 0.000 1.148 6 P CA 1.413 64.686 63.100 0.289 0.000 0.828 6 P CB 0.334 32.108 31.700 0.122 0.000 0.783 7 D N -0.564 119.939 120.400 0.172 0.000 2.593 7 D HA 0.313 4.565 4.640 -0.646 0.000 0.251 7 D C -0.050 176.327 176.300 0.129 0.000 1.140 7 D CA -0.147 53.946 54.000 0.155 0.000 0.855 7 D CB 1.456 42.317 40.800 0.102 0.000 1.267 7 D HN -0.113 nan 8.370 nan 0.000 0.532 8 M N 1.121 120.835 119.600 0.190 0.000 2.602 8 M HA 0.357 4.450 4.480 -0.646 0.000 0.312 8 M C 0.051 176.437 176.300 0.143 0.000 1.181 8 M CA -0.673 54.705 55.300 0.131 0.000 0.910 8 M CB 2.622 35.331 32.600 0.182 0.000 1.723 8 M HN -0.024 nan 8.290 nan 0.000 0.459 9 K N 1.380 121.803 120.400 0.037 0.000 2.098 9 K HA 0.751 4.683 4.320 -0.646 0.000 0.257 9 K C -0.873 175.773 176.600 0.078 0.000 0.999 9 K CA -0.451 55.851 56.287 0.024 0.000 0.924 9 K CB 1.326 33.798 32.500 -0.047 0.000 1.028 9 K HN 0.519 nan 8.250 nan 0.000 0.466 10 I N 1.525 122.125 120.570 0.050 0.000 2.447 10 I HA 0.189 3.971 4.170 -0.646 0.000 0.287 10 I C -0.507 175.594 176.117 -0.027 0.000 1.023 10 I CA -0.629 60.719 61.300 0.080 0.000 1.083 10 I CB 1.641 39.700 38.000 0.099 0.000 1.245 10 I HN 0.520 nan 8.210 nan 0.000 0.434 11 N N 7.365 125.998 118.700 -0.112 0.000 2.362 11 N HA 0.688 5.040 4.740 -0.646 0.000 0.298 11 N C -1.796 173.748 175.510 0.057 0.000 1.048 11 N CA -0.426 52.579 53.050 -0.075 0.000 0.858 11 N CB 2.503 40.863 38.487 -0.212 0.000 1.218 11 N HN 0.571 nan 8.380 nan 0.000 0.488 12 L N 2.430 123.715 121.223 0.103 0.000 2.482 12 L HA 0.526 4.478 4.340 -0.646 0.000 0.263 12 L C -1.281 175.685 176.870 0.160 0.000 0.957 12 L CA -0.719 54.214 54.840 0.156 0.000 0.836 12 L CB 2.046 44.219 42.059 0.189 0.000 1.324 12 L HN 0.551 nan 8.230 nan 0.000 0.406 13 R N 5.356 125.958 120.500 0.170 0.000 2.476 13 R HA 0.547 4.499 4.340 -0.646 0.000 0.305 13 R C -1.454 174.952 176.300 0.177 0.000 0.965 13 R CA -0.605 55.593 56.100 0.163 0.000 0.867 13 R CB 1.673 32.050 30.300 0.129 0.000 1.176 13 R HN 0.784 nan 8.270 nan 0.000 0.447 14 M N 3.764 123.507 119.600 0.237 0.000 2.268 14 M HA 0.382 4.474 4.480 -0.646 0.000 0.344 14 M C -1.254 175.130 176.300 0.139 0.000 1.106 14 M CA -0.157 55.274 55.300 0.218 0.000 1.010 14 M CB 1.539 34.344 32.600 0.342 0.000 1.649 14 M HN 0.637 nan 8.290 nan 0.000 0.443 15 E N 2.566 122.777 120.200 0.018 0.000 2.288 15 E HA 0.858 4.821 4.350 -0.646 0.000 0.268 15 E C -0.595 175.775 176.600 -0.383 0.000 0.885 15 E CA -0.788 55.514 56.400 -0.163 0.000 0.767 15 E CB 2.526 32.192 29.700 -0.056 0.000 1.220 15 E HN 0.958 nan 8.360 nan 0.000 0.427 16 G N 1.567 109.838 108.800 -0.882 0.000 2.335 16 G HA2 0.208 3.780 3.960 -0.646 0.000 0.291 16 G HA3 0.208 3.780 3.960 -0.646 0.000 0.291 16 G C -1.763 172.413 174.900 -1.207 0.000 1.261 16 G CA -0.647 43.812 45.100 -1.068 0.000 0.871 16 G HN 0.387 nan 8.290 nan 0.000 0.491 17 N N -0.657 117.617 118.700 -0.710 0.000 2.503 17 N HA 0.494 4.847 4.740 -0.646 0.000 0.287 17 N C -1.812 173.806 175.510 0.180 0.000 1.096 17 N CA -0.184 52.800 53.050 -0.110 0.000 0.936 17 N CB 2.316 40.859 38.487 0.093 0.000 1.570 17 N HN 0.477 nan 8.380 nan 0.000 0.504 18 V N 3.744 123.852 119.914 0.324 0.000 2.487 18 V HA 0.381 4.113 4.120 -0.646 0.000 0.298 18 V C 0.721 176.932 176.094 0.195 0.000 1.028 18 V CA -0.632 61.761 62.300 0.156 0.000 0.860 18 V CB 1.121 32.710 31.823 -0.389 0.000 0.991 18 V HN 0.938 nan 8.190 nan 0.000 0.427 19 N N 3.408 122.224 118.700 0.193 0.000 2.725 19 N HA -0.209 4.143 4.740 -0.646 0.000 0.249 19 N C 1.031 176.585 175.510 0.073 0.000 1.103 19 N CA 1.629 54.784 53.050 0.175 0.000 0.707 19 N CB -0.830 37.803 38.487 0.244 0.000 1.043 19 N HN 1.566 nan 8.380 nan 0.000 0.553 20 G N -1.723 107.113 108.800 0.060 0.000 2.179 20 G HA2 -0.313 3.259 3.960 -0.646 0.000 0.260 20 G HA3 -0.313 3.259 3.960 -0.646 0.000 0.260 20 G C -0.376 174.473 174.900 -0.084 0.000 0.977 20 G CA 0.477 45.554 45.100 -0.037 0.000 0.641 20 G HN 0.640 nan 8.290 nan 0.000 0.533 21 H N 0.104 119.313 119.070 0.231 0.000 2.597 21 H HA 0.421 4.590 4.556 -0.646 0.000 0.303 21 H C 0.302 175.852 175.328 0.369 0.000 1.057 21 H CA -0.494 55.731 56.048 0.296 0.000 1.261 21 H CB 0.881 30.845 29.762 0.337 0.000 1.397 21 H HN 0.478 nan 8.280 nan 0.000 0.461 22 H N 4.225 123.467 119.070 0.286 0.000 2.652 22 H HA 0.308 4.476 4.556 -0.646 0.000 0.349 22 H C -0.811 174.664 175.328 0.245 0.000 1.099 22 H CA -0.296 55.824 56.048 0.121 0.000 1.417 22 H CB 0.188 29.985 29.762 0.058 0.000 1.457 22 H HN 0.475 nan 8.280 nan 0.000 0.568 23 F N 1.757 121.425 119.950 -0.471 0.000 2.631 23 F HA 0.620 4.759 4.527 -0.647 0.000 0.308 23 F C -2.061 173.535 175.800 -0.339 0.000 1.097 23 F CA -1.221 56.624 58.000 -0.258 0.000 0.952 23 F CB 0.669 39.656 39.000 -0.021 0.000 1.307 23 F HN 0.285 nan 8.300 nan 0.000 0.450 24 V N 3.222 123.191 119.914 0.091 0.000 2.588 24 V HA 0.590 4.323 4.120 -0.646 0.000 0.304 24 V C -0.592 175.634 176.094 0.219 0.000 1.042 24 V CA -0.666 61.698 62.300 0.107 0.000 0.877 24 V CB 1.853 33.727 31.823 0.085 0.000 0.996 24 V HN 0.742 nan 8.190 nan 0.000 0.425 25 I N 3.627 124.354 120.570 0.263 0.000 2.499 25 I HA 0.489 4.272 4.170 -0.646 0.000 0.288 25 I C -1.190 175.045 176.117 0.197 0.000 1.048 25 I CA -0.470 60.980 61.300 0.251 0.000 1.062 25 I CB 2.240 40.459 38.000 0.365 0.000 1.238 25 I HN 0.468 nan 8.210 nan 0.000 0.426 26 D N 4.531 124.998 120.400 0.112 0.000 2.185 26 D HA 0.648 4.900 4.640 -0.646 0.000 0.247 26 D C -0.081 176.230 176.300 0.017 0.000 1.027 26 D CA -0.093 53.956 54.000 0.082 0.000 0.861 26 D CB 2.392 43.235 40.800 0.070 0.000 1.202 26 D HN 0.698 nan 8.370 nan 0.000 0.453 27 G N 0.932 109.744 108.800 0.021 0.000 2.617 27 G HA2 0.531 4.103 3.960 -0.646 0.000 0.306 27 G HA3 0.531 4.103 3.960 -0.646 0.000 0.306 27 G C -1.254 173.647 174.900 0.002 0.000 1.360 27 G CA -0.620 44.462 45.100 -0.030 0.000 0.983 27 G HN 0.272 nan 8.290 nan 0.000 0.496 28 D N 0.441 120.831 120.400 -0.016 0.000 2.863 28 D HA 0.650 4.903 4.640 -0.646 0.000 0.245 28 D C 0.098 176.386 176.300 -0.020 0.000 1.211 28 D CA -0.075 53.918 54.000 -0.011 0.000 0.888 28 D CB 2.476 43.272 40.800 -0.006 0.000 1.483 28 D HN 0.767 nan 8.370 nan 0.000 0.533 29 G N 0.291 109.081 108.800 -0.018 0.000 2.650 29 G HA2 0.684 4.257 3.960 -0.646 0.000 0.310 29 G HA3 0.684 4.257 3.960 -0.646 0.000 0.310 29 G C -1.240 173.647 174.900 -0.021 0.000 1.270 29 G CA -0.535 44.550 45.100 -0.025 0.000 0.810 29 G HN 0.447 nan 8.290 nan 0.000 0.493 30 T N -3.035 111.494 114.554 -0.041 0.000 2.868 30 T HA 0.838 4.801 4.350 -0.646 0.000 0.306 30 T C -0.191 174.448 174.700 -0.101 0.000 1.224 30 T CA -0.037 62.053 62.100 -0.017 0.000 1.012 30 T CB 1.928 70.806 68.868 0.016 0.000 1.221 30 T HN 1.995 nan 8.240 nan 0.000 0.499 31 G N 0.298 109.083 108.800 -0.025 0.000 2.684 31 G HA2 0.633 4.205 3.960 -0.646 0.000 0.290 31 G HA3 0.633 4.205 3.960 -0.646 0.000 0.290 31 G C -1.825 173.264 174.900 0.314 0.000 1.425 31 G CA -1.136 43.911 45.100 -0.087 0.000 0.822 31 G HN 0.732 nan 8.290 nan 0.000 0.482 32 K N 1.857 122.451 120.400 0.323 0.000 2.478 32 K HA 0.294 4.226 4.320 -0.646 0.000 0.236 32 K C -1.939 174.885 176.600 0.373 0.000 1.021 32 K CA -1.684 54.804 56.287 0.335 0.000 1.010 32 K CB 2.737 35.371 32.500 0.223 0.000 1.331 32 K HN 0.094 nan 8.250 nan 0.000 0.470 33 P HA -0.171 nan 4.420 nan 0.000 0.216 33 P C 0.441 177.626 177.300 -0.191 0.000 1.153 33 P CA 1.322 64.328 63.100 -0.156 0.000 0.858 33 P CB 0.126 31.483 31.700 -0.572 0.000 0.789 34 F N -0.712 119.310 119.950 0.120 0.000 2.661 34 F HA 0.036 4.175 4.527 -0.646 0.000 0.298 34 F C 1.988 177.863 175.800 0.124 0.000 1.137 34 F CA 0.825 58.890 58.000 0.109 0.000 1.454 34 F CB -0.542 38.507 39.000 0.082 0.000 1.103 34 F HN -0.018 nan 8.300 nan 0.000 0.577 35 E N -0.445 119.916 120.200 0.267 0.000 2.460 35 E HA 0.175 4.137 4.350 -0.646 0.000 0.200 35 E C 1.404 178.142 176.600 0.231 0.000 1.011 35 E CA 0.434 56.964 56.400 0.217 0.000 0.912 35 E CB 0.326 30.129 29.700 0.171 0.000 0.953 35 E HN 0.286 nan 8.360 nan 0.000 0.494 36 G N 2.635 111.571 108.800 0.227 0.000 2.272 36 G HA2 -0.286 3.286 3.960 -0.646 0.000 0.280 36 G HA3 -0.286 3.286 3.960 -0.646 0.000 0.280 36 G C -0.259 174.798 174.900 0.261 0.000 1.067 36 G CA 0.531 45.774 45.100 0.239 0.000 0.902 36 G HN 0.089 nan 8.290 nan 0.000 0.500 37 K N -0.272 120.238 120.400 0.182 0.000 2.422 37 K HA 0.666 4.598 4.320 -0.646 0.000 0.251 37 K C -0.058 176.461 176.600 -0.135 0.000 0.933 37 K CA -0.818 55.465 56.287 -0.007 0.000 0.798 37 K CB 2.025 34.543 32.500 0.031 0.000 1.238 37 K HN 0.572 nan 8.250 nan 0.000 0.428 38 Q N -0.080 119.513 119.800 -0.344 0.000 2.426 38 Q HA 0.574 4.526 4.340 -0.646 0.000 0.278 38 Q C -1.515 174.343 176.000 -0.237 0.000 1.007 38 Q CA -0.943 54.584 55.803 -0.460 0.000 0.850 38 Q CB 2.220 30.411 28.738 -0.911 0.000 1.427 38 Q HN 0.386 nan 8.270 nan 0.000 0.391 39 S N 1.470 117.095 115.700 -0.125 0.000 2.569 39 S HA 0.871 4.954 4.470 -0.646 0.000 0.280 39 S C -1.523 173.056 174.600 -0.035 0.000 1.111 39 S CA -0.727 57.484 58.200 0.019 0.000 0.887 39 S CB 1.745 65.010 63.200 0.109 0.000 1.095 39 S HN 0.689 nan 8.310 nan 0.000 0.476 40 M N 2.771 122.368 119.600 -0.006 0.000 2.365 40 M HA 0.414 4.506 4.480 -0.646 0.000 0.288 40 M C -2.271 174.005 176.300 -0.040 0.000 1.152 40 M CA -0.437 54.845 55.300 -0.031 0.000 0.948 40 M CB 1.773 34.352 32.600 -0.035 0.000 1.729 40 M HN 0.486 nan 8.290 nan 0.000 0.487 41 D N 5.221 125.591 120.400 -0.050 0.000 2.232 41 D HA 0.564 4.817 4.640 -0.646 0.000 0.242 41 D C -1.125 175.121 176.300 -0.090 0.000 1.093 41 D CA 0.022 53.984 54.000 -0.065 0.000 0.845 41 D CB 1.720 42.491 40.800 -0.049 0.000 1.124 41 D HN 0.529 nan 8.370 nan 0.000 0.467 42 L N 1.662 122.813 121.223 -0.121 0.000 2.346 42 L HA 0.439 4.391 4.340 -0.646 0.000 0.274 42 L C 0.133 176.954 176.870 -0.081 0.000 1.007 42 L CA -0.628 54.126 54.840 -0.143 0.000 0.818 42 L CB 2.282 44.193 42.059 -0.247 0.000 1.284 42 L HN 0.229 nan 8.230 nan 0.000 0.424 43 E N 1.881 122.062 120.200 -0.032 0.000 2.241 43 E HA 0.356 4.318 4.350 -0.646 0.000 0.263 43 E C -1.479 175.153 176.600 0.053 0.000 0.882 43 E CA -0.719 55.681 56.400 0.001 0.000 0.769 43 E CB 2.252 31.951 29.700 -0.001 0.000 1.185 43 E HN 0.306 nan 8.360 nan 0.000 0.415 44 V N 6.175 126.133 119.914 0.074 0.000 2.446 44 V HA 0.016 3.748 4.120 -0.646 0.000 0.276 44 V C 1.028 177.172 176.094 0.084 0.000 1.030 44 V CA 0.173 62.536 62.300 0.106 0.000 1.033 44 V CB 0.753 32.633 31.823 0.095 0.000 0.993 44 V HN 0.652 nan 8.190 nan 0.000 0.477 45 K N 3.077 123.538 120.400 0.102 0.000 2.202 45 K HA 0.263 4.195 4.320 -0.646 0.000 0.201 45 K C 0.501 177.160 176.600 0.097 0.000 1.051 45 K CA 0.633 56.973 56.287 0.088 0.000 0.977 45 K CB 0.566 33.120 32.500 0.090 0.000 0.792 45 K HN 0.697 nan 8.250 nan 0.000 0.469 46 E N -0.973 119.300 120.200 0.122 0.000 2.340 46 E HA 0.428 4.390 4.350 -0.646 0.000 0.273 46 E C -0.274 176.424 176.600 0.164 0.000 0.891 46 E CA -0.330 56.155 56.400 0.141 0.000 0.757 46 E CB 2.065 31.869 29.700 0.174 0.000 1.231 46 E HN 0.211 nan 8.360 nan 0.000 0.439 47 G N 1.610 110.509 108.800 0.164 0.000 2.143 47 G HA2 -0.235 3.337 3.960 -0.646 0.000 0.249 47 G HA3 -0.235 3.337 3.960 -0.646 0.000 0.249 47 G C 0.409 175.363 174.900 0.088 0.000 0.981 47 G CA -0.113 45.093 45.100 0.176 0.000 0.665 47 G HN 0.721 nan 8.290 nan 0.000 0.528 48 G N 0.357 109.190 108.800 0.056 0.000 2.448 48 G HA2 0.681 4.253 3.960 -0.646 0.000 0.285 48 G HA3 0.681 4.253 3.960 -0.646 0.000 0.285 48 G C -1.219 173.677 174.900 -0.007 0.000 1.176 48 G CA -0.439 44.663 45.100 0.003 0.000 0.852 48 G HN 0.325 nan 8.290 nan 0.000 0.530 49 P HA 0.212 nan 4.420 nan 0.000 0.275 49 P C -0.076 177.133 177.300 -0.152 0.000 1.227 49 P CA -0.384 62.673 63.100 -0.070 0.000 0.781 49 P CB 1.238 32.904 31.700 -0.057 0.000 0.906 50 L N 5.238 126.314 121.223 -0.245 0.000 2.455 50 L HA 0.075 4.027 4.340 -0.646 0.000 0.272 50 L C -0.885 175.690 176.870 -0.491 0.000 1.174 50 L CA -1.294 53.239 54.840 -0.511 0.000 0.869 50 L CB 0.251 41.761 42.059 -0.916 0.000 1.130 50 L HN 0.321 nan 8.230 nan 0.000 0.474 51 P HA -0.033 nan 4.420 nan 0.000 0.245 51 P C -0.489 176.713 177.300 -0.163 0.000 1.212 51 P CA 0.601 63.539 63.100 -0.270 0.000 0.774 51 P CB -0.125 31.378 31.700 -0.330 0.000 0.999 52 F N -2.196 117.606 119.950 -0.246 0.000 2.620 52 F HA 0.806 4.945 4.527 -0.646 0.000 0.320 52 F C -0.363 175.225 175.800 -0.353 0.000 1.069 52 F CA -2.527 55.288 58.000 -0.310 0.000 0.953 52 F CB 0.378 39.165 39.000 -0.355 0.000 1.322 52 F HN -0.232 nan 8.300 nan 0.000 0.479 53 A N 1.876 124.596 122.820 -0.167 0.000 2.561 53 A HA 0.075 4.007 4.320 -0.646 0.000 0.251 53 A C 0.601 178.063 177.584 -0.203 0.000 1.062 53 A CA -0.072 51.801 52.037 -0.272 0.000 0.761 53 A CB -0.858 17.971 19.000 -0.284 0.000 0.986 53 A HN 0.957 nan 8.150 nan 0.000 0.510 54 F N 1.872 121.519 119.950 -0.506 0.000 2.216 54 F HA -0.165 3.974 4.527 -0.646 0.000 0.300 54 F C 1.628 177.357 175.800 -0.119 0.000 1.085 54 F CA 2.147 59.937 58.000 -0.350 0.000 1.326 54 F CB 0.140 38.884 39.000 -0.428 0.000 1.027 54 F HN 0.713 nan 8.300 nan 0.000 0.497 55 D N 0.931 121.346 120.400 0.024 0.000 2.158 55 D HA -0.245 4.007 4.640 -0.646 0.000 0.197 55 D C 2.276 178.710 176.300 0.223 0.000 0.995 55 D CA 1.972 56.016 54.000 0.073 0.000 0.846 55 D CB -0.606 40.056 40.800 -0.231 0.000 0.941 55 D HN 0.582 nan 8.370 nan 0.000 0.456 56 I N -1.893 118.730 120.570 0.089 0.000 2.567 56 I HA -0.183 3.599 4.170 -0.646 0.000 0.257 56 I C 1.901 178.150 176.117 0.221 0.000 1.184 56 I CA 1.133 62.622 61.300 0.316 0.000 1.451 56 I CB -0.337 37.711 38.000 0.080 0.000 1.089 56 I HN -0.086 nan 8.210 nan 0.000 0.441 57 L N 1.159 122.269 121.223 -0.188 0.000 2.477 57 L HA 0.023 3.976 4.340 -0.646 0.000 0.220 57 L C 2.701 179.388 176.870 -0.305 0.000 1.106 57 L CA 1.015 55.486 54.840 -0.616 0.000 0.851 57 L CB -0.700 40.774 42.059 -0.976 0.000 0.994 57 L HN 0.428 nan 8.230 nan 0.000 0.462 58 T N -3.821 110.829 114.554 0.160 0.000 2.867 58 T HA -0.167 3.796 4.350 -0.646 0.000 0.268 58 T C 1.907 176.717 174.700 0.183 0.000 1.057 58 T CA 1.499 63.815 62.100 0.359 0.000 1.136 58 T CB -0.714 68.483 68.868 0.549 0.000 0.874 58 T HN 0.410 nan 8.240 nan 0.000 0.466 59 T N -0.333 114.233 114.554 0.020 0.000 3.035 59 T HA 0.310 4.272 4.350 -0.646 0.000 0.268 59 T C 2.126 176.791 174.700 -0.060 0.000 1.109 59 T CA 0.685 62.697 62.100 -0.146 0.000 1.119 59 T CB -0.537 68.100 68.868 -0.385 0.000 0.900 59 T HN 0.506 nan 8.240 nan 0.000 0.503 60 A N 0.296 123.141 122.820 0.041 0.000 2.021 60 A HA 0.403 4.335 4.320 -0.646 0.000 0.216 60 A C 0.801 178.492 177.584 0.177 0.000 1.163 60 A CA -0.150 52.025 52.037 0.230 0.000 0.676 60 A CB -0.506 18.650 19.000 0.259 0.000 0.818 60 A HN 0.543 nan 8.150 nan 0.000 0.453 66 R N 1.559 121.924 120.500 -0.226 0.000 2.339 66 R HA 0.055 4.008 4.340 -0.646 0.000 0.199 66 R C 1.347 177.299 176.300 -0.580 0.000 1.018 66 R CA 0.201 55.881 56.100 -0.701 0.000 1.036 66 R CB -0.390 28.923 30.300 -1.645 0.000 0.899 66 R HN 0.447 nan 8.270 nan 0.000 0.473 67 V N 0.321 120.044 119.914 -0.319 0.000 2.490 67 V HA -0.167 3.565 4.120 -0.646 0.000 0.250 67 V C 0.654 176.460 176.094 -0.480 0.000 1.061 67 V CA 1.382 63.475 62.300 -0.346 0.000 1.064 67 V CB -0.293 31.212 31.823 -0.531 0.000 0.670 67 V HN 0.112 nan 8.190 nan 0.000 0.461 68 F N 1.077 120.924 119.950 -0.172 0.000 2.733 68 F HA 0.572 4.711 4.527 -0.648 0.000 0.344 68 F C 0.423 176.175 175.800 -0.080 0.000 1.179 68 F CA 0.353 58.284 58.000 -0.114 0.000 1.316 68 F CB -0.281 38.655 39.000 -0.107 0.000 1.577 68 F HN 0.132 nan 8.300 nan 0.000 0.591 69 A N 0.613 123.469 122.820 0.059 0.000 2.393 69 A HA 0.417 4.350 4.320 -0.646 0.000 0.306 69 A C -0.537 177.115 177.584 0.113 0.000 1.050 69 A CA -0.745 51.330 52.037 0.063 0.000 0.724 69 A CB 0.967 19.979 19.000 0.020 0.000 1.248 69 A HN 0.344 nan 8.150 nan 0.000 0.424 70 E N 1.944 122.181 120.200 0.061 0.000 2.104 70 E HA 0.250 4.212 4.350 -0.646 0.000 0.278 70 E C -1.489 175.107 176.600 -0.007 0.000 1.127 70 E CA 0.107 56.562 56.400 0.091 0.000 0.897 70 E CB 0.233 30.001 29.700 0.114 0.000 1.043 70 E HN 0.542 nan 8.360 nan 0.000 0.410 71 Y N 5.052 125.363 120.300 0.018 0.000 2.328 71 Y HA 0.279 4.440 4.550 -0.648 0.000 0.337 71 Y C -1.764 174.116 175.900 -0.033 0.000 1.008 71 Y CA -2.098 55.981 58.100 -0.034 0.000 1.129 71 Y CB 1.156 39.579 38.460 -0.061 0.000 1.185 71 Y HN 0.549 nan 8.280 nan 0.000 0.476 72 P HA 0.079 nan 4.420 nan 0.000 0.274 72 P C 0.107 177.379 177.300 -0.047 0.000 1.237 72 P CA -0.214 62.867 63.100 -0.033 0.000 0.793 72 P CB 1.017 32.620 31.700 -0.161 0.000 0.977 73 D N 0.105 120.528 120.400 0.038 0.000 2.149 73 D HA -0.190 4.062 4.640 -0.646 0.000 0.198 73 D C 1.464 177.791 176.300 0.045 0.000 0.990 73 D CA 1.718 55.754 54.000 0.059 0.000 0.839 73 D CB -0.605 40.250 40.800 0.091 0.000 0.948 73 D HN 0.690 nan 8.370 nan 0.000 0.460 74 H N -0.877 118.226 119.070 0.055 0.000 2.556 74 H HA 0.234 4.396 4.556 -0.656 0.000 0.268 74 H C 0.347 175.698 175.328 0.037 0.000 0.996 74 H CA 0.108 56.182 56.048 0.043 0.000 1.157 74 H CB -0.331 29.457 29.762 0.043 0.000 1.355 74 H HN 0.059 nan 8.280 nan 0.000 0.597 75 I N 1.792 122.219 120.570 -0.239 0.000 2.389 75 I HA 0.105 3.888 4.170 -0.646 0.000 0.288 75 I C -0.394 175.660 176.117 -0.106 0.000 0.999 75 I CA -1.434 59.767 61.300 -0.166 0.000 1.129 75 I CB 1.720 39.559 38.000 -0.268 0.000 1.288 75 I HN 0.123 nan 8.210 nan 0.000 0.444 76 Q N 5.281 125.012 119.800 -0.116 0.000 2.263 76 Q HA -0.074 3.878 4.340 -0.646 0.000 0.289 76 Q C -0.457 175.330 176.000 -0.355 0.000 1.061 76 Q CA 0.639 56.347 55.803 -0.158 0.000 0.927 76 Q CB 0.448 29.131 28.738 -0.091 0.000 1.154 76 Q HN 0.420 nan 8.270 nan 0.000 0.378 77 D N 4.098 124.228 120.400 -0.449 0.000 2.500 77 D HA -0.001 4.252 4.640 -0.646 0.000 0.219 77 D C -0.129 175.844 176.300 -0.545 0.000 1.137 77 D CA -0.270 53.238 54.000 -0.820 0.000 0.946 77 D CB -0.021 40.406 40.800 -0.623 0.000 1.022 77 D HN 0.790 nan 8.370 nan 0.000 0.518 78 Y N 3.325 123.159 120.300 -0.775 0.000 2.256 78 Y HA -0.220 3.945 4.550 -0.640 0.000 0.288 78 Y C 1.139 176.562 175.900 -0.794 0.000 1.155 78 Y CA 1.720 59.347 58.100 -0.788 0.000 1.203 78 Y CB -0.098 37.747 38.460 -1.025 0.000 0.980 78 Y HN 0.334 nan 8.280 nan 0.000 0.530 79 F N -0.229 119.493 119.950 -0.381 0.000 2.149 79 F HA -0.054 4.081 4.527 -0.653 0.000 0.294 79 F C 2.252 177.975 175.800 -0.128 0.000 1.095 79 F CA 1.272 59.035 58.000 -0.396 0.000 1.276 79 F CB -0.459 38.318 39.000 -0.373 0.000 1.023 79 F HN -0.229 nan 8.300 nan 0.000 0.480 80 K N -0.052 120.348 120.400 0.001 0.000 2.155 80 K HA -0.109 3.823 4.320 -0.646 0.000 0.203 80 K C 1.853 178.484 176.600 0.051 0.000 1.052 80 K CA 0.756 57.074 56.287 0.052 0.000 0.948 80 K CB -0.188 32.261 32.500 -0.085 0.000 0.728 80 K HN 0.200 nan 8.250 nan 0.000 0.448 81 Q N 0.179 119.906 119.800 -0.121 0.000 2.488 81 Q HA 0.005 3.958 4.340 -0.646 0.000 0.211 81 Q C 1.478 177.342 176.000 -0.226 0.000 0.967 81 Q CA 0.807 56.512 55.803 -0.163 0.000 0.926 81 Q CB 0.285 28.879 28.738 -0.239 0.000 0.992 81 Q HN 0.137 nan 8.270 nan 0.000 0.506 82 S N -0.150 115.382 115.700 -0.280 0.000 2.528 82 S HA 0.116 4.198 4.470 -0.646 0.000 0.219 82 S C 0.149 174.489 174.600 -0.435 0.000 0.985 82 S CA 0.036 57.978 58.200 -0.430 0.000 0.914 82 S CB 0.105 62.969 63.200 -0.561 0.000 0.776 82 S HN 0.159 nan 8.310 nan 0.000 0.526 83 F N 1.663 121.623 119.950 0.017 0.000 2.440 83 F HA 0.381 4.519 4.527 -0.648 0.000 0.328 83 F C -1.421 174.399 175.800 0.032 0.000 1.070 83 F CA -2.233 55.811 58.000 0.074 0.000 1.011 83 F CB 0.693 39.782 39.000 0.147 0.000 1.226 83 F HN -0.165 nan 8.300 nan 0.000 0.491 84 P HA -0.047 nan 4.420 nan 0.000 0.231 84 P C 0.796 178.218 177.300 0.204 0.000 1.168 84 P CA 1.126 64.398 63.100 0.286 0.000 0.779 84 P CB 0.242 32.037 31.700 0.159 0.000 0.844 85 K N -0.252 120.168 120.400 0.032 0.000 2.097 85 K HA 0.111 4.044 4.320 -0.646 0.000 0.205 85 K C 1.302 177.835 176.600 -0.111 0.000 1.050 85 K CA 1.098 57.369 56.287 -0.027 0.000 0.938 85 K CB -0.426 32.042 32.500 -0.054 0.000 0.718 85 K HN 0.256 nan 8.250 nan 0.000 0.442 86 G N -0.172 108.372 108.800 -0.427 0.000 2.526 86 G HA2 -0.179 3.393 3.960 -0.646 0.000 0.250 86 G HA3 -0.179 3.393 3.960 -0.646 0.000 0.250 86 G C -1.197 173.512 174.900 -0.318 0.000 1.289 86 G CA -0.296 44.384 45.100 -0.699 0.000 0.947 86 G HN 0.292 nan 8.290 nan 0.000 0.517 87 Y N -2.562 117.575 120.300 -0.270 0.000 2.725 87 Y HA 0.855 5.019 4.550 -0.643 0.000 0.333 87 Y C -0.331 175.608 175.900 0.065 0.000 1.242 87 Y CA -0.622 57.444 58.100 -0.057 0.000 1.059 87 Y CB 0.873 39.347 38.460 0.023 0.000 1.306 87 Y HN 1.146 nan 8.280 nan 0.000 0.454 88 S N 1.714 117.501 115.700 0.145 0.000 2.548 88 S HA 0.648 4.731 4.470 -0.646 0.000 0.286 88 S C -1.678 173.099 174.600 0.296 0.000 1.098 88 S CA -0.768 57.430 58.200 -0.003 0.000 0.930 88 S CB 1.293 64.481 63.200 -0.021 0.000 1.070 88 S HN 0.852 nan 8.310 nan 0.000 0.480 89 W N 1.171 122.531 121.300 0.100 0.000 2.864 89 W HA 0.767 5.043 4.660 -0.640 0.000 0.343 89 W C -1.225 175.259 176.519 -0.058 0.000 1.109 89 W CA -0.774 56.596 57.345 0.043 0.000 1.192 89 W CB 0.723 30.209 29.460 0.044 0.000 1.426 89 W HN 0.526 nan 8.180 nan 0.000 0.529 90 E N 1.820 122.199 120.200 0.298 0.000 2.288 90 E HA 0.571 4.533 4.350 -0.646 0.000 0.268 90 E C -1.281 175.442 176.600 0.206 0.000 0.885 90 E CA -1.127 55.395 56.400 0.203 0.000 0.767 90 E CB 3.564 33.289 29.700 0.040 0.000 1.220 90 E HN 0.404 nan 8.360 nan 0.000 0.427 91 R N 1.069 121.685 120.500 0.194 0.000 2.626 91 R HA 0.375 4.327 4.340 -0.646 0.000 0.274 91 R C -1.532 174.755 176.300 -0.022 0.000 1.031 91 R CA -0.442 55.682 56.100 0.040 0.000 0.898 91 R CB 1.653 31.963 30.300 0.018 0.000 1.222 91 R HN 0.663 nan 8.270 nan 0.000 0.455 92 S N 4.295 119.947 115.700 -0.081 0.000 2.501 92 S HA 0.595 4.678 4.470 -0.646 0.000 0.301 92 S C -0.559 173.964 174.600 -0.128 0.000 1.096 92 S CA -0.851 57.291 58.200 -0.096 0.000 1.063 92 S CB 1.423 64.571 63.200 -0.086 0.000 1.042 92 S HN 0.479 nan 8.310 nan 0.000 0.494 93 L N 2.629 123.775 121.223 -0.128 0.000 2.342 93 L HA 0.442 4.395 4.340 -0.646 0.000 0.276 93 L C -0.563 176.169 176.870 -0.230 0.000 0.997 93 L CA -0.473 54.239 54.840 -0.214 0.000 0.838 93 L CB 1.965 43.958 42.059 -0.109 0.000 1.224 93 L HN 0.736 nan 8.230 nan 0.000 0.416 94 T N 3.167 117.545 114.554 -0.293 0.000 2.801 94 T HA 0.492 4.455 4.350 -0.646 0.000 0.306 94 T C -0.241 174.297 174.700 -0.271 0.000 1.020 94 T CA -0.235 61.753 62.100 -0.186 0.000 0.948 94 T CB 0.185 68.982 68.868 -0.118 0.000 0.962 94 T HN 0.060 nan 8.240 nan 0.000 0.465 95 F N 1.908 121.815 119.950 -0.071 0.000 2.370 95 F HA 0.257 4.400 4.527 -0.641 0.000 0.324 95 F C 1.964 177.690 175.800 -0.124 0.000 1.116 95 F CA -0.974 56.945 58.000 -0.135 0.000 1.123 95 F CB 0.925 39.916 39.000 -0.015 0.000 1.238 95 F HN 0.630 nan 8.300 nan 0.000 0.536 96 E N -0.208 119.985 120.200 -0.011 0.000 2.268 96 E HA -0.188 3.774 4.350 -0.646 0.000 0.195 96 E C 0.556 177.232 176.600 0.126 0.000 0.995 96 E CA 1.395 57.818 56.400 0.039 0.000 0.836 96 E CB -0.385 29.331 29.700 0.027 0.000 0.763 96 E HN 0.683 nan 8.360 nan 0.000 0.491 97 D N -0.314 120.228 120.400 0.237 0.000 2.328 97 D HA 0.112 4.364 4.640 -0.646 0.000 0.221 97 D C 1.287 177.654 176.300 0.112 0.000 1.072 97 D CA 0.455 54.578 54.000 0.205 0.000 0.850 97 D CB 0.557 41.525 40.800 0.280 0.000 0.922 97 D HN 0.355 nan 8.370 nan 0.000 0.516 98 G N -0.607 108.235 108.800 0.070 0.000 2.195 98 G HA2 -0.164 3.409 3.960 -0.646 0.000 0.224 98 G HA3 -0.164 3.409 3.960 -0.646 0.000 0.224 98 G C 0.708 175.536 174.900 -0.120 0.000 0.990 98 G CA -0.155 44.939 45.100 -0.010 0.000 0.639 98 G HN 0.753 nan 8.290 nan 0.000 0.514 99 G N 0.221 108.879 108.800 -0.238 0.000 2.272 99 G HA2 0.460 4.032 3.960 -0.646 0.000 0.247 99 G HA3 0.460 4.032 3.960 -0.646 0.000 0.247 99 G C -0.143 174.547 174.900 -0.350 0.000 1.272 99 G CA 0.297 44.883 45.100 -0.857 0.000 0.921 99 G HN 0.765 nan 8.290 nan 0.000 0.495 100 I N 1.543 121.914 120.570 -0.331 0.000 2.499 100 I HA 0.272 4.054 4.170 -0.646 0.000 0.288 100 I C -0.367 175.739 176.117 -0.018 0.000 1.048 100 I CA -0.640 60.620 61.300 -0.066 0.000 1.062 100 I CB 2.258 40.213 38.000 -0.075 0.000 1.238 100 I HN 0.363 nan 8.210 nan 0.000 0.426 101 C N 6.339 125.679 119.300 0.067 0.000 2.561 101 C HA 0.748 4.820 4.460 -0.646 0.000 0.319 101 C C -0.135 174.751 174.990 -0.173 0.000 1.198 101 C CA -0.716 58.269 59.018 -0.055 0.000 1.665 101 C CB 1.268 28.980 27.740 -0.046 0.000 2.258 101 C HN 0.673 nan 8.230 nan 0.000 0.493 102 I N 0.491 120.917 120.570 -0.240 0.000 2.646 102 I HA 0.994 4.777 4.170 -0.646 0.000 0.299 102 I C -0.332 175.627 176.117 -0.262 0.000 1.036 102 I CA -0.363 60.827 61.300 -0.183 0.000 1.074 102 I CB 1.838 39.785 38.000 -0.088 0.000 1.258 102 I HN 0.744 nan 8.210 nan 0.000 0.430 103 A N 4.718 127.471 122.820 -0.112 0.000 2.587 103 A HA 0.971 4.903 4.320 -0.646 0.000 0.293 103 A C -1.071 176.528 177.584 0.025 0.000 1.087 103 A CA -0.947 51.078 52.037 -0.020 0.000 0.692 103 A CB 1.828 20.900 19.000 0.120 0.000 1.291 103 A HN 0.969 nan 8.150 nan 0.000 0.407 104 R N 0.511 120.892 120.500 -0.199 0.000 2.680 104 R HA 0.743 4.695 4.340 -0.646 0.000 0.269 104 R C -1.714 174.071 176.300 -0.859 0.000 1.026 104 R CA -0.907 54.874 56.100 -0.532 0.000 0.889 104 R CB 1.541 31.684 30.300 -0.262 0.000 1.241 104 R HN 0.539 nan 8.270 nan 0.000 0.463 105 N N 0.739 118.661 118.700 -1.296 0.000 2.371 105 N HA 0.244 4.596 4.740 -0.646 0.000 0.291 105 N C -1.778 173.354 175.510 -0.630 0.000 1.053 105 N CA -0.560 51.910 53.050 -0.968 0.000 0.870 105 N CB 2.011 39.750 38.487 -1.246 0.000 1.503 105 N HN 0.613 nan 8.380 nan 0.000 0.485 106 D N 3.556 123.758 120.400 -0.330 0.000 2.329 106 D HA 0.353 4.605 4.640 -0.646 0.000 0.232 106 D C 0.029 176.252 176.300 -0.127 0.000 1.088 106 D CA -0.024 53.852 54.000 -0.207 0.000 0.835 106 D CB 1.423 42.155 40.800 -0.113 0.000 1.078 106 D HN 0.467 nan 8.370 nan 0.000 0.495 107 I N 2.112 122.589 120.570 -0.156 0.000 2.330 107 I HA 0.186 3.969 4.170 -0.646 0.000 0.289 107 I C 0.759 176.983 176.117 0.179 0.000 1.001 107 I CA -0.410 60.891 61.300 0.001 0.000 1.193 107 I CB 1.493 39.405 38.000 -0.145 0.000 1.345 107 I HN 0.218 nan 8.210 nan 0.000 0.461 108 T N 3.116 117.867 114.554 0.328 0.000 2.927 108 T HA 0.710 4.672 4.350 -0.646 0.000 0.286 108 T C -0.477 174.574 174.700 0.584 0.000 1.040 108 T CA -0.946 61.385 62.100 0.384 0.000 1.010 108 T CB 2.467 71.468 68.868 0.222 0.000 1.177 108 T HN 0.522 nan 8.240 nan 0.000 0.546 109 M N 1.009 120.899 119.600 0.483 0.000 2.267 109 M HA 0.431 4.523 4.480 -0.646 0.000 0.289 109 M C -1.909 174.533 176.300 0.236 0.000 1.043 109 M CA -0.360 55.136 55.300 0.327 0.000 0.928 109 M CB 2.078 34.806 32.600 0.214 0.000 1.613 109 M HN 0.827 nan 8.290 nan 0.000 0.450 110 E N 3.458 123.817 120.200 0.266 0.000 2.235 110 E HA 0.521 4.484 4.350 -0.646 0.000 0.252 110 E C 0.378 177.049 176.600 0.118 0.000 0.886 110 E CA -0.050 56.462 56.400 0.187 0.000 0.767 110 E CB 1.708 31.526 29.700 0.197 0.000 1.205 110 E HN 1.023 nan 8.360 nan 0.000 0.421 111 G N 4.423 113.246 108.800 0.038 0.000 2.596 111 G HA2 -0.409 3.164 3.960 -0.646 0.000 0.304 111 G HA3 -0.409 3.164 3.960 -0.646 0.000 0.304 111 G C 0.617 175.470 174.900 -0.078 0.000 1.189 111 G CA 0.627 45.724 45.100 -0.004 0.000 0.986 111 G HN 0.714 nan 8.290 nan 0.000 0.548 112 D N 0.722 121.078 120.400 -0.074 0.000 2.340 112 D HA 0.242 4.494 4.640 -0.646 0.000 0.220 112 D C 0.881 177.052 176.300 -0.214 0.000 1.039 112 D CA 1.249 55.173 54.000 -0.128 0.000 0.866 112 D CB -0.149 40.616 40.800 -0.059 0.000 0.913 112 D HN 0.481 nan 8.370 nan 0.000 0.523 113 T N 0.673 115.094 114.554 -0.223 0.000 2.812 113 T HA 0.375 4.337 4.350 -0.646 0.000 0.282 113 T C -0.574 173.899 174.700 -0.377 0.000 0.990 113 T CA -0.629 61.288 62.100 -0.305 0.000 0.960 113 T CB 0.860 69.532 68.868 -0.325 0.000 0.948 113 T HN -0.154 nan 8.240 nan 0.000 0.438 114 F N 2.646 122.499 119.950 -0.162 0.000 2.427 114 F HA 0.431 4.572 4.527 -0.644 0.000 0.352 114 F C 0.007 175.680 175.800 -0.211 0.000 1.100 114 F CA -0.770 57.190 58.000 -0.067 0.000 1.191 114 F CB 0.400 39.415 39.000 0.025 0.000 1.128 114 F HN 0.491 nan 8.300 nan 0.000 0.533 115 Y N 2.174 122.649 120.300 0.291 0.000 2.352 115 Y HA 0.371 4.533 4.550 -0.646 0.000 0.339 115 Y C 0.076 176.073 175.900 0.162 0.000 0.992 115 Y CA -0.896 57.316 58.100 0.187 0.000 1.100 115 Y CB 1.197 39.733 38.460 0.128 0.000 1.192 115 Y HN 0.458 nan 8.280 nan 0.000 0.458 116 N N 3.597 122.446 118.700 0.249 0.000 2.524 116 N HA 0.137 4.489 4.740 -0.646 0.000 0.261 116 N C -1.142 174.436 175.510 0.113 0.000 0.998 116 N CA -0.719 52.421 53.050 0.150 0.000 0.915 116 N CB 1.986 40.565 38.487 0.155 0.000 1.187 116 N HN 0.532 nan 8.380 nan 0.000 0.507 117 K N 3.105 123.533 120.400 0.046 0.000 2.257 117 K HA 0.263 4.195 4.320 -0.646 0.000 0.270 117 K C -0.933 175.637 176.600 -0.049 0.000 1.098 117 K CA -0.344 55.955 56.287 0.020 0.000 0.943 117 K CB 0.399 32.902 32.500 0.005 0.000 1.316 117 K HN 0.206 nan 8.250 nan 0.000 0.447 118 V N 5.053 124.963 119.914 -0.006 0.000 2.435 118 V HA 0.466 4.199 4.120 -0.646 0.000 0.290 118 V C -0.045 176.047 176.094 -0.004 0.000 1.030 118 V CA -0.918 61.356 62.300 -0.044 0.000 0.881 118 V CB 1.432 33.281 31.823 0.044 0.000 0.983 118 V HN 0.650 nan 8.190 nan 0.000 0.445 119 R N 3.207 123.691 120.500 -0.027 0.000 2.599 119 R HA 0.585 4.537 4.340 -0.646 0.000 0.295 119 R C -1.499 174.855 176.300 0.090 0.000 0.963 119 R CA -0.655 55.461 56.100 0.027 0.000 0.883 119 R CB 2.170 32.510 30.300 0.066 0.000 1.171 119 R HN 0.651 nan 8.270 nan 0.000 0.450 120 F N 3.046 122.897 119.950 -0.165 0.000 2.612 120 F HA 0.368 4.507 4.527 -0.647 0.000 0.332 120 F C -0.753 174.856 175.800 -0.317 0.000 1.167 120 F CA -0.430 57.515 58.000 -0.092 0.000 0.970 120 F CB 0.996 40.023 39.000 0.045 0.000 1.234 120 F HN 0.399 nan 8.300 nan 0.000 0.453 121 H N 3.607 122.618 119.070 -0.098 0.000 2.529 121 H HA 0.659 4.827 4.556 -0.647 0.000 0.348 121 H C -0.218 175.081 175.328 -0.048 0.000 1.079 121 H CA -0.901 55.142 56.048 -0.009 0.000 1.198 121 H CB 2.028 31.766 29.762 -0.041 0.000 1.521 121 H HN 0.810 nan 8.280 nan 0.000 0.514 122 G N 1.559 110.483 108.800 0.207 0.000 2.617 122 G HA2 0.516 4.089 3.960 -0.646 0.000 0.306 122 G HA3 0.516 4.089 3.960 -0.646 0.000 0.306 122 G C -0.648 174.363 174.900 0.185 0.000 1.360 122 G CA -0.571 44.668 45.100 0.232 0.000 0.983 122 G HN 0.501 nan 8.290 nan 0.000 0.496 123 V N -0.254 119.694 119.914 0.058 0.000 3.040 123 V HA 0.752 4.484 4.120 -0.646 0.000 0.312 123 V C 0.282 176.301 176.094 -0.126 0.000 1.115 123 V CA -1.141 61.167 62.300 0.014 0.000 0.998 123 V CB 1.861 33.683 31.823 -0.002 0.000 1.042 123 V HN 0.765 nan 8.190 nan 0.000 0.433 124 N N -0.507 118.168 118.700 -0.042 0.000 2.776 124 N HA -0.177 4.176 4.740 -0.646 0.000 0.250 124 N C -0.688 174.755 175.510 -0.111 0.000 1.112 124 N CA 1.011 54.019 53.050 -0.069 0.000 0.733 124 N CB -1.673 36.759 38.487 -0.092 0.000 1.097 124 N HN 0.757 nan 8.380 nan 0.000 0.558 125 F N 1.433 121.397 119.950 0.024 0.000 2.504 125 F HA 0.248 4.387 4.527 -0.647 0.000 0.369 125 F C -1.225 174.582 175.800 0.013 0.000 1.082 125 F CA -1.463 56.541 58.000 0.007 0.000 1.216 125 F CB 0.201 39.176 39.000 -0.041 0.000 1.108 125 F HN -0.106 nan 8.300 nan 0.000 0.554 126 P HA 0.066 nan 4.420 nan 0.000 0.269 126 P C 0.068 177.424 177.300 0.094 0.000 1.209 126 P CA 0.025 63.190 63.100 0.108 0.000 0.776 126 P CB 0.858 32.608 31.700 0.084 0.000 0.876 127 A N 2.998 125.859 122.820 0.067 0.000 1.972 127 A HA -0.149 3.783 4.320 -0.646 0.000 0.219 127 A C 1.271 178.869 177.584 0.024 0.000 1.169 127 A CA 1.449 53.518 52.037 0.053 0.000 0.635 127 A CB -0.679 18.349 19.000 0.047 0.000 0.810 127 A HN 0.573 nan 8.150 nan 0.000 0.446 128 N N -0.063 118.646 118.700 0.014 0.000 2.234 128 N HA 0.147 4.499 4.740 -0.646 0.000 0.227 128 N C 0.633 176.126 175.510 -0.030 0.000 1.151 128 N CA 0.558 53.602 53.050 -0.009 0.000 0.865 128 N CB 0.499 38.984 38.487 -0.004 0.000 1.066 128 N HN 0.370 nan 8.380 nan 0.000 0.515 129 G N 1.838 110.623 108.800 -0.026 0.000 2.634 129 G HA2 0.162 3.735 3.960 -0.646 0.000 0.255 129 G HA3 0.162 3.735 3.960 -0.646 0.000 0.255 129 G C -1.167 173.626 174.900 -0.180 0.000 1.205 129 G CA -0.772 44.282 45.100 -0.077 0.000 0.884 129 G HN -0.055 nan 8.290 nan 0.000 0.549 130 P HA -0.067 nan 4.420 nan 0.000 0.223 130 P C 1.830 178.898 177.300 -0.386 0.000 1.151 130 P CA 0.429 63.294 63.100 -0.392 0.000 0.787 130 P CB 0.204 31.544 31.700 -0.601 0.000 0.788 131 V N 0.083 119.741 119.914 -0.426 0.000 2.255 131 V HA -0.176 3.557 4.120 -0.646 0.000 0.243 131 V C 2.646 178.558 176.094 -0.304 0.000 1.038 131 V CA 1.686 63.717 62.300 -0.448 0.000 1.008 131 V CB -1.054 30.296 31.823 -0.789 0.000 0.645 131 V HN 0.011 nan 8.190 nan 0.000 0.449 132 M N -0.508 118.966 119.600 -0.210 0.000 2.296 132 M HA -0.057 4.035 4.480 -0.646 0.000 0.265 132 M C 1.891 178.133 176.300 -0.098 0.000 1.064 132 M CA 1.295 56.535 55.300 -0.100 0.000 1.109 132 M CB -1.005 31.587 32.600 -0.013 0.000 1.396 132 M HN 0.337 nan 8.290 nan 0.000 0.430 133 Q N 0.566 120.292 119.800 -0.123 0.000 2.360 133 Q HA 0.093 4.045 4.340 -0.646 0.000 0.202 133 Q C -0.110 175.808 176.000 -0.137 0.000 0.915 133 Q CA 0.040 55.776 55.803 -0.111 0.000 0.943 133 Q CB 0.084 28.762 28.738 -0.099 0.000 1.064 133 Q HN 0.463 nan 8.270 nan 0.000 0.511 134 K N 0.898 121.190 120.400 -0.180 0.000 3.419 134 K HA -0.168 3.764 4.320 -0.646 0.000 0.272 134 K C 0.302 176.793 176.600 -0.181 0.000 0.973 134 K CA 0.280 56.444 56.287 -0.206 0.000 0.749 134 K CB -0.495 31.887 32.500 -0.198 0.000 1.403 134 K HN -0.002 nan 8.250 nan 0.000 0.456 135 K N -0.005 120.276 120.400 -0.198 0.000 2.372 135 K HA 0.015 3.947 4.320 -0.646 0.000 0.200 135 K C 0.732 177.222 176.600 -0.183 0.000 1.022 135 K CA 0.506 56.692 56.287 -0.170 0.000 1.125 135 K CB 0.732 33.132 32.500 -0.166 0.000 0.855 135 K HN 0.563 nan 8.250 nan 0.000 0.524 136 T N -1.635 112.788 114.554 -0.218 0.000 2.897 136 T HA 0.372 4.335 4.350 -0.646 0.000 0.294 136 T C 1.312 175.910 174.700 -0.171 0.000 1.004 136 T CA -0.460 61.509 62.100 -0.218 0.000 1.106 136 T CB 1.085 69.788 68.868 -0.275 0.000 0.949 136 T HN -0.033 nan 8.240 nan 0.000 0.520 137 L N 1.212 122.349 121.223 -0.143 0.000 2.526 137 L HA 0.430 4.382 4.340 -0.646 0.000 0.210 137 L C 0.865 177.704 176.870 -0.050 0.000 1.048 137 L CA -0.056 54.737 54.840 -0.078 0.000 0.852 137 L CB -0.058 41.968 42.059 -0.055 0.000 1.128 137 L HN 0.856 nan 8.230 nan 0.000 0.482 138 K N -1.587 118.765 120.400 -0.079 0.000 2.660 138 K HA 0.197 4.129 4.320 -0.646 0.000 0.285 138 K C -2.114 174.466 176.600 -0.033 0.000 0.997 138 K CA -0.819 55.462 56.287 -0.011 0.000 0.861 138 K CB 0.360 32.913 32.500 0.089 0.000 1.469 138 K HN -0.194 nan 8.250 nan 0.000 0.395 139 W N 2.193 123.572 121.300 0.131 0.000 2.238 139 W HA 0.197 4.471 4.660 -0.643 0.000 0.321 139 W C 0.366 176.950 176.519 0.108 0.000 1.293 139 W CA -0.113 57.314 57.345 0.137 0.000 1.204 139 W CB 0.704 30.257 29.460 0.155 0.000 1.167 139 W HN 0.306 nan 8.180 nan 0.000 0.553 140 E N 3.716 124.130 120.200 0.358 0.000 2.373 140 E HA 0.148 4.111 4.350 -0.646 0.000 0.263 140 E C -2.005 174.672 176.600 0.128 0.000 1.073 140 E CA -1.795 54.745 56.400 0.233 0.000 0.894 140 E CB -0.128 29.719 29.700 0.244 0.000 1.008 140 E HN 0.014 nan 8.360 nan 0.000 0.420 141 P HA 0.058 nan 4.420 nan 0.000 0.266 141 P C -0.693 176.538 177.300 -0.116 0.000 1.195 141 P CA 0.305 63.360 63.100 -0.075 0.000 0.768 141 P CB 0.684 32.366 31.700 -0.029 0.000 0.838 142 S N 0.221 115.756 115.700 -0.275 0.000 2.625 142 S HA 0.645 4.727 4.470 -0.646 0.000 0.271 142 S C -1.125 173.381 174.600 -0.157 0.000 1.161 142 S CA -0.555 57.534 58.200 -0.184 0.000 0.820 142 S CB 1.695 64.808 63.200 -0.145 0.000 1.137 142 S HN 0.341 nan 8.310 nan 0.000 0.470 143 T N 1.631 116.159 114.554 -0.043 0.000 2.840 143 T HA 0.399 4.361 4.350 -0.646 0.000 0.287 143 T C -0.790 173.911 174.700 0.001 0.000 0.991 143 T CA -0.530 61.572 62.100 0.005 0.000 0.964 143 T CB 1.438 70.320 68.868 0.024 0.000 0.954 143 T HN 0.555 nan 8.240 nan 0.000 0.438 144 E N 2.615 122.816 120.200 0.001 0.000 2.283 144 E HA 0.224 4.187 4.350 -0.646 0.000 0.278 144 E C -0.512 176.016 176.600 -0.120 0.000 1.027 144 E CA -0.604 55.770 56.400 -0.043 0.000 0.843 144 E CB 0.659 30.329 29.700 -0.049 0.000 1.062 144 E HN 0.379 nan 8.360 nan 0.000 0.401 145 K N 4.335 124.676 120.400 -0.097 0.000 2.234 145 K HA 0.295 4.228 4.320 -0.646 0.000 0.277 145 K C -0.447 176.052 176.600 -0.168 0.000 1.038 145 K CA -0.516 55.665 56.287 -0.176 0.000 0.888 145 K CB 1.042 33.551 32.500 0.014 0.000 1.091 145 K HN 0.405 nan 8.250 nan 0.000 0.467 146 M N 4.595 123.919 119.600 -0.459 0.000 2.149 146 M HA 0.326 4.419 4.480 -0.646 0.000 0.342 146 M C -0.748 175.403 176.300 -0.248 0.000 1.068 146 M CA -0.647 54.388 55.300 -0.442 0.000 0.991 146 M CB 0.485 32.528 32.600 -0.929 0.000 1.596 146 M HN 0.599 nan 8.290 nan 0.000 0.439 147 Y N -0.043 120.149 120.300 -0.179 0.000 2.677 147 Y HA 0.704 4.887 4.550 -0.612 0.000 0.334 147 Y C -1.419 174.463 175.900 -0.030 0.000 1.196 147 Y CA -1.474 56.607 58.100 -0.032 0.000 1.059 147 Y CB 0.611 39.151 38.460 0.134 0.000 1.315 147 Y HN 0.213 nan 8.280 nan 0.000 0.455 148 V N 2.946 122.902 119.914 0.069 0.000 2.461 148 V HA 0.571 4.303 4.120 -0.646 0.000 0.275 148 V C -0.313 175.802 176.094 0.035 0.000 1.047 148 V CA -0.168 62.111 62.300 -0.034 0.000 0.955 148 V CB 0.864 32.689 31.823 0.003 0.000 0.988 148 V HN 0.723 nan 8.190 nan 0.000 0.471 149 R N 3.854 124.304 120.500 -0.083 0.000 2.502 149 R HA 0.402 4.355 4.340 -0.646 0.000 0.300 149 R C -0.277 176.006 176.300 -0.029 0.000 0.984 149 R CA -0.362 55.731 56.100 -0.011 0.000 0.882 149 R CB 0.678 30.956 30.300 -0.038 0.000 1.180 149 R HN 0.698 nan 8.270 nan 0.000 0.444 150 D N 3.691 124.091 120.400 0.001 0.000 2.697 150 D HA -0.174 4.078 4.640 -0.646 0.000 0.235 150 D C 0.624 176.914 176.300 -0.015 0.000 1.167 150 D CA 2.369 56.366 54.000 -0.005 0.000 0.656 150 D CB -1.027 39.768 40.800 -0.008 0.000 1.025 150 D HN 1.065 nan 8.370 nan 0.000 0.419 151 G N -1.844 106.946 108.800 -0.016 0.000 2.162 151 G HA2 -0.239 3.333 3.960 -0.646 0.000 0.260 151 G HA3 -0.239 3.333 3.960 -0.646 0.000 0.260 151 G C 0.308 175.184 174.900 -0.041 0.000 0.976 151 G CA 0.386 45.475 45.100 -0.019 0.000 0.655 151 G HN 0.905 nan 8.290 nan 0.000 0.533 152 V N 0.846 120.719 119.914 -0.068 0.000 2.656 152 V HA 0.651 4.384 4.120 -0.646 0.000 0.307 152 V C 0.300 176.289 176.094 -0.174 0.000 1.051 152 V CA -0.983 61.257 62.300 -0.101 0.000 0.893 152 V CB 1.827 33.610 31.823 -0.066 0.000 0.999 152 V HN 0.464 nan 8.190 nan 0.000 0.426 153 L N 4.985 126.049 121.223 -0.265 0.000 2.462 153 L HA 0.417 4.370 4.340 -0.646 0.000 0.272 153 L C 0.204 176.998 176.870 -0.126 0.000 1.166 153 L CA 1.372 56.034 54.840 -0.296 0.000 0.880 153 L CB 0.645 42.347 42.059 -0.595 0.000 1.142 153 L HN 0.810 nan 8.230 nan 0.000 0.473 154 T N 4.221 118.629 114.554 -0.244 0.000 2.848 154 T HA 0.665 4.627 4.350 -0.646 0.000 0.285 154 T C -0.070 174.487 174.700 -0.238 0.000 0.995 154 T CA -0.318 61.608 62.100 -0.290 0.000 0.970 154 T CB 1.522 70.069 68.868 -0.534 0.000 0.976 154 T HN 0.835 nan 8.240 nan 0.000 0.441 155 G N 1.374 110.143 108.800 -0.051 0.000 2.384 155 G HA2 0.545 4.118 3.960 -0.646 0.000 0.316 155 G HA3 0.545 4.118 3.960 -0.646 0.000 0.316 155 G C -1.273 173.586 174.900 -0.068 0.000 1.160 155 G CA -0.456 44.646 45.100 0.004 0.000 0.936 155 G HN 0.670 nan 8.290 nan 0.000 0.455 156 D N 1.657 122.054 120.400 -0.005 0.000 2.308 156 D HA 0.630 4.883 4.640 -0.646 0.000 0.242 156 D C -0.601 175.702 176.300 0.006 0.000 1.059 156 D CA -0.460 53.556 54.000 0.027 0.000 0.830 156 D CB 1.424 42.327 40.800 0.171 0.000 1.161 156 D HN 0.318 nan 8.370 nan 0.000 0.494 157 I N 2.347 122.899 120.570 -0.031 0.000 2.775 157 I HA 0.372 4.155 4.170 -0.646 0.000 0.295 157 I C -1.208 174.882 176.117 -0.045 0.000 1.287 157 I CA -0.505 60.775 61.300 -0.033 0.000 1.029 157 I CB 2.121 40.096 38.000 -0.041 0.000 1.282 157 I HN 0.484 nan 8.210 nan 0.000 0.426 158 T N 5.024 119.564 114.554 -0.024 0.000 2.756 158 T HA 0.605 4.568 4.350 -0.646 0.000 0.290 158 T C -0.313 174.392 174.700 0.009 0.000 0.985 158 T CA -0.678 61.409 62.100 -0.021 0.000 0.955 158 T CB 0.866 69.727 68.868 -0.012 0.000 0.930 158 T HN 0.487 nan 8.240 nan 0.000 0.451 159 M N 2.370 121.989 119.600 0.031 0.000 2.613 159 M HA 0.753 4.846 4.480 -0.646 0.000 0.301 159 M C -0.123 176.340 176.300 0.271 0.000 1.205 159 M CA -1.025 54.360 55.300 0.142 0.000 0.950 159 M CB 2.054 34.704 32.600 0.083 0.000 1.585 159 M HN 0.821 nan 8.290 nan 0.000 0.490 160 A N 1.746 124.803 122.820 0.395 0.000 2.398 160 A HA 0.738 4.671 4.320 -0.646 0.000 0.301 160 A C -1.330 176.489 177.584 0.392 0.000 1.041 160 A CA -0.672 51.586 52.037 0.368 0.000 0.711 160 A CB 0.953 20.139 19.000 0.309 0.000 1.240 160 A HN 0.806 nan 8.150 nan 0.000 0.420 161 L N 2.648 123.979 121.223 0.181 0.000 2.281 161 L HA 0.303 4.255 4.340 -0.646 0.000 0.285 161 L C -0.002 176.842 176.870 -0.044 0.000 1.074 161 L CA -0.669 54.127 54.840 -0.074 0.000 0.817 161 L CB 1.184 43.102 42.059 -0.236 0.000 1.168 161 L HN 0.752 nan 8.230 nan 0.000 0.434 162 L N 5.355 126.495 121.223 -0.139 0.000 2.499 162 L HA 0.210 4.163 4.340 -0.646 0.000 0.273 162 L C -0.435 176.280 176.870 -0.259 0.000 1.195 162 L CA 0.815 55.425 54.840 -0.382 0.000 0.882 162 L CB 0.181 42.115 42.059 -0.207 0.000 1.133 162 L HN 0.405 nan 8.230 nan 0.000 0.483 163 L N 3.300 124.357 121.223 -0.276 0.000 2.304 163 L HA 0.465 4.418 4.340 -0.646 0.000 0.268 163 L C 0.282 177.072 176.870 -0.132 0.000 1.010 163 L CA -1.048 53.689 54.840 -0.172 0.000 0.813 163 L CB 1.271 43.249 42.059 -0.136 0.000 1.315 163 L HN 0.603 nan 8.230 nan 0.000 0.445 164 E N 0.393 120.531 120.200 -0.102 0.000 2.608 164 E HA 0.042 4.004 4.350 -0.646 0.000 0.259 164 E C 0.823 177.390 176.600 -0.055 0.000 0.951 164 E CA 1.051 57.409 56.400 -0.070 0.000 0.945 164 E CB 0.277 29.938 29.700 -0.065 0.000 0.916 164 E HN 0.787 nan 8.360 nan 0.000 0.477 165 G N 4.637 113.415 108.800 -0.037 0.000 2.159 165 G HA2 -0.341 3.231 3.960 -0.646 0.000 0.256 165 G HA3 -0.341 3.231 3.960 -0.646 0.000 0.256 165 G C 0.270 175.163 174.900 -0.011 0.000 0.977 165 G CA 0.148 45.236 45.100 -0.019 0.000 0.652 165 G HN 0.769 nan 8.290 nan 0.000 0.531 166 N N -1.708 116.972 118.700 -0.033 0.000 2.747 166 N HA -0.166 4.186 4.740 -0.646 0.000 0.249 166 N C 0.714 176.231 175.510 0.011 0.000 1.107 166 N CA 1.636 54.672 53.050 -0.023 0.000 0.707 166 N CB -1.493 37.015 38.487 0.036 0.000 1.054 166 N HN 1.903 nan 8.380 nan 0.000 0.555 167 A N -0.510 122.291 122.820 -0.032 0.000 2.257 167 A HA 0.655 4.587 4.320 -0.646 0.000 0.289 167 A C 0.077 177.598 177.584 -0.104 0.000 1.095 167 A CA 0.031 52.087 52.037 0.032 0.000 0.836 167 A CB 0.588 19.605 19.000 0.027 0.000 1.111 167 A HN 0.392 nan 8.150 nan 0.000 0.497 168 H N -2.036 117.084 119.070 0.083 0.000 2.747 168 H HA 0.566 4.735 4.556 -0.644 0.000 0.371 168 H C -1.789 173.658 175.328 0.199 0.000 1.161 168 H CA -0.019 56.100 56.048 0.118 0.000 1.167 168 H CB 1.657 31.477 29.762 0.096 0.000 1.732 168 H HN 0.602 nan 8.280 nan 0.000 0.544 169 Y N 1.774 122.163 120.300 0.149 0.000 2.329 169 Y HA 0.387 4.551 4.550 -0.643 0.000 0.328 169 Y C -0.872 175.154 175.900 0.211 0.000 0.992 169 Y CA -0.909 57.276 58.100 0.143 0.000 1.151 169 Y CB 0.784 39.290 38.460 0.077 0.000 1.150 169 Y HN 0.488 nan 8.280 nan 0.000 0.450 170 R N 4.241 124.696 120.500 -0.075 0.000 2.390 170 R HA 0.437 4.389 4.340 -0.646 0.000 0.291 170 R C -1.164 175.013 176.300 -0.205 0.000 1.070 170 R CA -0.117 55.941 56.100 -0.071 0.000 1.014 170 R CB 0.926 31.211 30.300 -0.025 0.000 1.007 170 R HN 0.795 nan 8.270 nan 0.000 0.466 171 C N 3.727 122.956 119.300 -0.119 0.000 2.446 171 C HA 0.353 4.425 4.460 -0.646 0.000 0.329 171 C C -0.953 173.912 174.990 -0.208 0.000 1.166 171 C CA -0.756 58.071 59.018 -0.319 0.000 1.341 171 C CB 0.877 28.369 27.740 -0.412 0.000 1.970 171 C HN 0.708 nan 8.230 nan 0.000 0.452 172 D N 3.855 124.117 120.400 -0.229 0.000 2.274 172 D HA 0.284 4.536 4.640 -0.646 0.000 0.239 172 D C -0.507 175.681 176.300 -0.186 0.000 1.104 172 D CA 0.448 54.355 54.000 -0.154 0.000 0.840 172 D CB 1.967 42.701 40.800 -0.110 0.000 1.100 172 D HN 0.566 nan 8.370 nan 0.000 0.477 173 S N 2.377 117.981 115.700 -0.160 0.000 2.473 173 S HA 0.464 4.546 4.470 -0.646 0.000 0.307 173 S C -0.555 173.962 174.600 -0.138 0.000 1.094 173 S CA -0.837 57.259 58.200 -0.175 0.000 1.070 173 S CB 1.457 64.528 63.200 -0.215 0.000 1.019 173 S HN 0.459 nan 8.310 nan 0.000 0.480 174 R N 2.771 123.187 120.500 -0.139 0.000 2.561 174 R HA 0.601 4.554 4.340 -0.646 0.000 0.297 174 R C -1.365 174.825 176.300 -0.182 0.000 0.969 174 R CA -0.349 55.670 56.100 -0.135 0.000 0.879 174 R CB 1.480 31.721 30.300 -0.098 0.000 1.178 174 R HN 0.598 nan 8.270 nan 0.000 0.445 175 T N 2.744 117.148 114.554 -0.249 0.000 2.829 175 T HA 0.336 4.298 4.350 -0.646 0.000 0.280 175 T C -0.621 173.830 174.700 -0.414 0.000 0.999 175 T CA -0.658 61.206 62.100 -0.394 0.000 0.983 175 T CB 1.671 70.122 68.868 -0.694 0.000 0.968 175 T HN 0.676 nan 8.240 nan 0.000 0.446 176 T N 0.760 115.118 114.554 -0.327 0.000 2.797 176 T HA 0.671 4.633 4.350 -0.646 0.000 0.279 176 T C -1.100 173.487 174.700 -0.190 0.000 0.991 176 T CA -0.735 61.230 62.100 -0.225 0.000 0.979 176 T CB 0.419 69.228 68.868 -0.098 0.000 0.943 176 T HN 0.448 nan 8.240 nan 0.000 0.444 177 Y N 1.234 121.597 120.300 0.105 0.000 2.352 177 Y HA 0.604 4.763 4.550 -0.651 0.000 0.339 177 Y C 0.520 176.535 175.900 0.192 0.000 0.992 177 Y CA -1.069 57.190 58.100 0.264 0.000 1.100 177 Y CB 2.064 40.686 38.460 0.270 0.000 1.192 177 Y HN 0.538 nan 8.280 nan 0.000 0.458 178 K N 2.271 122.958 120.400 0.478 0.000 2.613 178 K HA 0.656 4.588 4.320 -0.646 0.000 0.248 178 K C -0.841 175.969 176.600 0.351 0.000 0.959 178 K CA -0.739 55.755 56.287 0.345 0.000 0.855 178 K CB 1.851 34.465 32.500 0.191 0.000 1.143 178 K HN 0.789 nan 8.250 nan 0.000 0.437 179 A N 2.327 125.323 122.820 0.294 0.000 2.531 179 A HA -0.007 3.925 4.320 -0.646 0.000 0.236 179 A C 1.249 178.844 177.584 0.018 0.000 1.062 179 A CA 0.154 52.193 52.037 0.004 0.000 0.760 179 A CB 0.414 19.221 19.000 -0.322 0.000 0.995 179 A HN 0.834 nan 8.150 nan 0.000 0.501 180 K N 1.530 121.913 120.400 -0.027 0.000 2.097 180 K HA -0.101 3.831 4.320 -0.646 0.000 0.205 180 K C 0.868 177.445 176.600 -0.039 0.000 1.050 180 K CA 1.767 58.039 56.287 -0.026 0.000 0.938 180 K CB -0.011 32.461 32.500 -0.046 0.000 0.718 180 K HN 0.808 nan 8.250 nan 0.000 0.442 181 E N 1.098 121.254 120.200 -0.073 0.000 2.313 181 E HA 0.046 4.008 4.350 -0.646 0.000 0.276 181 E C -0.958 175.611 176.600 -0.051 0.000 1.031 181 E CA -0.468 55.895 56.400 -0.063 0.000 0.857 181 E CB 0.725 30.376 29.700 -0.082 0.000 1.040 181 E HN -0.049 nan 8.360 nan 0.000 0.408 182 K N 2.198 122.580 120.400 -0.030 0.000 2.489 182 K HA 0.127 4.060 4.320 -0.646 0.000 0.278 182 K C 0.522 177.108 176.600 -0.024 0.000 1.000 182 K CA 1.520 57.797 56.287 -0.017 0.000 1.012 182 K CB 0.487 32.981 32.500 -0.011 0.000 0.903 182 K HN 0.754 nan 8.250 nan 0.000 0.485 183 G N 1.626 110.420 108.800 -0.010 0.000 2.198 183 G HA2 -0.223 3.350 3.960 -0.646 0.000 0.257 183 G HA3 -0.223 3.350 3.960 -0.646 0.000 0.257 183 G C -0.157 174.727 174.900 -0.027 0.000 1.042 183 G CA 0.073 45.167 45.100 -0.010 0.000 0.791 183 G HN 0.430 nan 8.290 nan 0.000 0.502 184 V N 0.910 120.794 119.914 -0.050 0.000 2.521 184 V HA 0.211 3.943 4.120 -0.646 0.000 0.286 184 V C 1.252 177.351 176.094 0.009 0.000 1.034 184 V CA -0.134 62.100 62.300 -0.111 0.000 1.045 184 V CB 1.507 33.121 31.823 -0.350 0.000 0.974 184 V HN 0.460 nan 8.190 nan 0.000 0.480 185 K N 5.303 125.698 120.400 -0.007 0.000 2.416 185 K HA 0.214 4.146 4.320 -0.646 0.000 0.283 185 K C -0.498 176.167 176.600 0.109 0.000 1.037 185 K CA -0.360 55.948 56.287 0.035 0.000 0.995 185 K CB 0.258 32.758 32.500 -0.000 0.000 0.938 185 K HN 0.554 nan 8.250 nan 0.000 0.475 186 L N 7.139 128.409 121.223 0.078 0.000 2.397 186 L HA 0.246 4.198 4.340 -0.646 0.000 0.271 186 L C -1.589 175.276 176.870 -0.008 0.000 1.148 186 L CA -1.809 53.029 54.840 -0.002 0.000 0.825 186 L CB 0.518 42.536 42.059 -0.068 0.000 1.117 186 L HN 0.647 nan 8.230 nan 0.000 0.456 187 P HA 0.164 nan 4.420 nan 0.000 0.276 187 P C -0.130 177.225 177.300 0.092 0.000 1.252 187 P CA -0.404 62.713 63.100 0.028 0.000 0.802 187 P CB 0.727 32.463 31.700 0.060 0.000 1.035 188 G N -0.104 108.775 108.800 0.131 0.000 2.634 188 G HA2 0.109 3.681 3.960 -0.646 0.000 0.255 188 G HA3 0.109 3.681 3.960 -0.646 0.000 0.255 188 G C -0.876 174.202 174.900 0.295 0.000 1.205 188 G CA -0.489 44.723 45.100 0.186 0.000 0.884 188 G HN 0.528 nan 8.290 nan 0.000 0.549 189 Y N 2.441 122.829 120.300 0.147 0.000 2.810 189 Y HA 0.213 4.731 4.550 -0.054 0.000 0.332 189 Y C 0.968 176.971 175.900 0.171 0.000 1.243 189 Y CA 0.700 58.871 58.100 0.120 0.000 1.537 189 Y CB 0.059 38.552 38.460 0.055 0.000 1.265 189 Y HN 0.731 nan 8.280 nan 0.000 0.572 190 H N 4.800 123.594 119.070 -0.460 0.000 2.933 190 H HA 0.562 4.730 4.556 -0.646 0.000 0.310 190 H C -1.955 173.029 175.328 -0.573 0.000 1.351 190 H CA -1.305 54.517 56.048 -0.378 0.000 1.137 190 H CB 0.896 30.571 29.762 -0.146 0.000 1.853 190 H HN 0.666 nan 8.280 nan 0.000 0.539 191 L N 1.051 122.030 121.223 -0.406 0.000 2.346 191 L HA 0.546 4.498 4.340 -0.646 0.000 0.274 191 L C -0.623 176.041 176.870 -0.342 0.000 1.007 191 L CA -1.338 53.212 54.840 -0.484 0.000 0.818 191 L CB 2.371 44.069 42.059 -0.601 0.000 1.284 191 L HN 0.318 nan 8.230 nan 0.000 0.424 192 V N 1.014 120.806 119.914 -0.203 0.000 2.376 192 V HA 0.274 4.006 4.120 -0.646 0.000 0.287 192 V C -0.742 175.361 176.094 0.014 0.000 1.015 192 V CA -0.799 61.448 62.300 -0.087 0.000 0.834 192 V CB 1.447 33.212 31.823 -0.096 0.000 1.001 192 V HN 0.588 nan 8.190 nan 0.000 0.428 193 D N 4.498 124.950 120.400 0.088 0.000 2.350 193 D HA 0.379 4.631 4.640 -0.646 0.000 0.249 193 D C 0.018 176.330 176.300 0.019 0.000 1.119 193 D CA 0.393 54.423 54.000 0.051 0.000 0.886 193 D CB 0.646 41.455 40.800 0.015 0.000 1.195 193 D HN 0.828 nan 8.370 nan 0.000 0.437 194 H N -0.712 118.307 119.070 -0.084 0.000 2.980 194 H HA 0.584 4.750 4.556 -0.650 0.000 0.367 194 H C -1.534 173.771 175.328 -0.039 0.000 1.206 194 H CA -0.970 55.019 56.048 -0.099 0.000 1.126 194 H CB 1.125 30.819 29.762 -0.113 0.000 1.838 194 H HN 0.415 nan 8.280 nan 0.000 0.552 195 C N 3.344 122.659 119.300 0.025 0.000 2.626 195 C HA 0.724 4.797 4.460 -0.646 0.000 0.310 195 C C -0.581 174.528 174.990 0.197 0.000 1.191 195 C CA -0.490 58.565 59.018 0.062 0.000 1.517 195 C CB 0.332 28.141 27.740 0.115 0.000 2.102 195 C HN 0.770 nan 8.230 nan 0.000 0.479 196 I N 3.946 124.658 120.570 0.236 0.000 2.545 196 I HA 0.629 4.411 4.170 -0.646 0.000 0.292 196 I C -0.861 175.437 176.117 0.302 0.000 1.040 196 I CA 0.078 61.534 61.300 0.260 0.000 1.068 196 I CB 1.510 39.668 38.000 0.264 0.000 1.251 196 I HN 0.814 nan 8.210 nan 0.000 0.424 197 E N 7.249 127.633 120.200 0.306 0.000 2.291 197 E HA 0.383 4.346 4.350 -0.646 0.000 0.276 197 E C -1.424 175.333 176.600 0.261 0.000 0.896 197 E CA -0.673 55.898 56.400 0.284 0.000 0.774 197 E CB 1.921 31.790 29.700 0.281 0.000 1.227 197 E HN 0.567 nan 8.360 nan 0.000 0.413 198 I N 6.409 127.117 120.570 0.230 0.000 2.421 198 I HA 0.006 3.788 4.170 -0.646 0.000 0.291 198 I C 1.397 177.597 176.117 0.139 0.000 1.089 198 I CA 0.117 61.530 61.300 0.188 0.000 1.354 198 I CB 0.543 38.662 38.000 0.197 0.000 1.413 198 I HN 0.627 nan 8.210 nan 0.000 0.513 199 L N 5.069 126.349 121.223 0.095 0.000 2.217 199 L HA -0.021 3.932 4.340 -0.646 0.000 0.211 199 L C 0.860 177.721 176.870 -0.014 0.000 1.107 199 L CA 0.593 55.451 54.840 0.029 0.000 0.783 199 L CB -0.434 41.623 42.059 -0.003 0.000 0.919 199 L HN 0.799 nan 8.230 nan 0.000 0.442 200 S N -1.207 114.481 115.700 -0.021 0.000 2.597 200 S HA 0.501 4.583 4.470 -0.646 0.000 0.274 200 S C -1.154 173.374 174.600 -0.120 0.000 1.132 200 S CA -0.977 57.151 58.200 -0.120 0.000 0.835 200 S CB 1.606 64.718 63.200 -0.146 0.000 1.092 200 S HN 0.388 nan 8.310 nan 0.000 0.457 201 H N -1.100 117.800 119.070 -0.283 0.000 3.037 201 H HA 0.712 4.881 4.556 -0.646 0.000 0.336 201 H C -1.539 173.540 175.328 -0.415 0.000 1.323 201 H CA -0.689 55.096 56.048 -0.438 0.000 1.159 201 H CB 0.291 29.590 29.762 -0.772 0.000 1.882 201 H HN 0.695 nan 8.280 nan 0.000 0.535 202 D N 0.506 120.732 120.400 -0.291 0.000 2.383 202 D HA 0.088 4.340 4.640 -0.646 0.000 0.248 202 D C 1.225 177.402 176.300 -0.205 0.000 1.170 202 D CA -0.809 53.045 54.000 -0.243 0.000 0.977 202 D CB 1.346 42.047 40.800 -0.164 0.000 1.120 202 D HN 0.784 nan 8.370 nan 0.000 0.481 203 K N -0.333 119.981 120.400 -0.143 0.000 2.089 203 K HA -0.227 3.706 4.320 -0.646 0.000 0.210 203 K C 0.546 177.134 176.600 -0.020 0.000 1.048 203 K CA 1.780 58.024 56.287 -0.072 0.000 0.926 203 K CB -0.057 32.413 32.500 -0.049 0.000 0.714 203 K HN 0.333 nan 8.250 nan 0.000 0.448 204 D N -1.043 119.342 120.400 -0.025 0.000 2.339 204 D HA 0.016 4.268 4.640 -0.646 0.000 0.217 204 D C -0.502 175.875 176.300 0.127 0.000 1.050 204 D CA 0.188 54.216 54.000 0.047 0.000 0.856 204 D CB 0.182 40.980 40.800 -0.002 0.000 0.922 204 D HN 0.265 nan 8.370 nan 0.000 0.518 205 Y N -0.113 120.109 120.300 -0.129 0.000 3.689 205 Y HA -0.269 3.893 4.550 -0.646 0.000 0.221 205 Y C 1.240 177.011 175.900 -0.213 0.000 1.247 205 Y CA 0.044 57.983 58.100 -0.269 0.000 1.671 205 Y CB -2.412 35.837 38.460 -0.351 0.000 1.521 205 Y HN 0.094 nan 8.280 nan 0.000 0.632 206 N N 0.484 119.153 118.700 -0.052 0.000 2.416 206 N HA 0.017 4.369 4.740 -0.646 0.000 0.177 206 N C 0.265 175.736 175.510 -0.064 0.000 1.036 206 N CA 0.950 53.982 53.050 -0.030 0.000 0.901 206 N CB 0.218 38.690 38.487 -0.026 0.000 0.976 206 N HN 0.465 nan 8.380 nan 0.000 0.444 207 K N 0.374 120.695 120.400 -0.132 0.000 2.471 207 K HA 0.552 4.485 4.320 -0.646 0.000 0.252 207 K C -1.357 175.105 176.600 -0.229 0.000 0.938 207 K CA -0.431 55.767 56.287 -0.148 0.000 0.796 207 K CB 3.149 35.581 32.500 -0.114 0.000 1.161 207 K HN -0.310 nan 8.250 nan 0.000 0.425 208 V N 2.602 122.369 119.914 -0.244 0.000 2.808 208 V HA 0.341 4.074 4.120 -0.646 0.000 0.308 208 V C -0.957 175.046 176.094 -0.151 0.000 1.099 208 V CA -0.943 61.191 62.300 -0.277 0.000 0.920 208 V CB 2.082 33.550 31.823 -0.593 0.000 1.014 208 V HN 0.627 nan 8.190 nan 0.000 0.425 209 K N 3.771 124.117 120.400 -0.089 0.000 2.293 209 K HA 0.691 4.623 4.320 -0.646 0.000 0.267 209 K C -1.535 175.082 176.600 0.029 0.000 1.010 209 K CA -0.563 55.703 56.287 -0.036 0.000 0.875 209 K CB 1.364 33.841 32.500 -0.038 0.000 1.106 209 K HN 0.507 nan 8.250 nan 0.000 0.450 210 L N 5.112 126.371 121.223 0.060 0.000 2.346 210 L HA 0.502 4.454 4.340 -0.646 0.000 0.274 210 L C -1.640 175.342 176.870 0.186 0.000 1.007 210 L CA -0.643 54.281 54.840 0.140 0.000 0.818 210 L CB 1.363 43.516 42.059 0.156 0.000 1.284 210 L HN 0.657 nan 8.230 nan 0.000 0.424 211 Y N 2.997 123.341 120.300 0.072 0.000 2.524 211 Y HA 0.654 4.817 4.550 -0.645 0.000 0.347 211 Y C -1.169 174.784 175.900 0.087 0.000 1.005 211 Y CA -0.599 57.531 58.100 0.050 0.000 1.025 211 Y CB 1.639 40.122 38.460 0.039 0.000 1.275 211 Y HN 0.745 nan 8.280 nan 0.000 0.460 212 E N 4.053 123.858 120.200 -0.659 0.000 2.331 212 E HA 0.281 4.243 4.350 -0.646 0.000 0.275 212 E C -2.160 174.088 176.600 -0.587 0.000 0.895 212 E CA -0.808 55.318 56.400 -0.456 0.000 0.753 212 E CB 1.611 31.212 29.700 -0.165 0.000 1.216 212 E HN 0.893 nan 8.360 nan 0.000 0.434 213 H N 2.003 120.870 119.070 -0.337 0.000 2.609 213 H HA 0.733 4.904 4.556 -0.642 0.000 0.344 213 H C -1.829 173.490 175.328 -0.016 0.000 1.040 213 H CA -0.729 55.227 56.048 -0.153 0.000 1.216 213 H CB 1.628 31.385 29.762 -0.008 0.000 1.529 213 H HN 0.538 nan 8.280 nan 0.000 0.519 214 A N 4.809 127.597 122.820 -0.052 0.000 2.398 214 A HA 0.560 4.492 4.320 -0.646 0.000 0.301 214 A C -1.494 175.993 177.584 -0.161 0.000 1.041 214 A CA -0.554 51.411 52.037 -0.119 0.000 0.711 214 A CB 1.669 20.633 19.000 -0.059 0.000 1.240 214 A HN 0.404 nan 8.150 nan 0.000 0.420 215 V N 1.733 121.536 119.914 -0.186 0.000 2.525 215 V HA 0.664 4.396 4.120 -0.646 0.000 0.299 215 V C 0.495 176.529 176.094 -0.099 0.000 1.034 215 V CA -0.403 61.810 62.300 -0.145 0.000 0.863 215 V CB 1.344 33.074 31.823 -0.155 0.000 0.999 215 V HN 1.337 nan 8.190 nan 0.000 0.423 216 A N 4.287 126.937 122.820 -0.283 0.000 2.340 216 A HA 0.876 4.808 4.320 -0.646 0.000 0.268 216 A C -0.241 177.297 177.584 -0.077 0.000 1.100 216 A CA 0.138 51.956 52.037 -0.366 0.000 0.803 216 A CB 0.268 18.557 19.000 -1.185 0.000 1.043 216 A HN 1.453 nan 8.150 nan 0.000 0.488 217 H N -2.654 116.341 119.070 -0.127 0.000 2.917 217 H HA 0.524 4.705 4.556 -0.626 0.000 0.299 217 H C -0.116 175.257 175.328 0.074 0.000 1.418 217 H CA -0.101 55.934 56.048 -0.021 0.000 1.138 217 H CB 0.642 30.404 29.762 0.000 0.000 1.830 217 H HN 0.191 nan 8.280 nan 0.000 0.514 218 S N -0.144 115.661 115.700 0.176 0.000 2.535 218 S HA 0.418 4.500 4.470 -0.646 0.000 0.214 218 S C 0.982 175.669 174.600 0.144 0.000 0.980 218 S CA 0.322 58.625 58.200 0.172 0.000 0.907 218 S CB -0.187 63.179 63.200 0.278 0.000 0.790 218 S HN 1.142 nan 8.310 nan 0.000 0.510 219 G N 1.555 110.491 108.800 0.227 0.000 2.860 219 G HA2 -0.220 3.353 3.960 -0.646 0.000 0.553 219 G HA3 -0.220 3.353 3.960 -0.646 0.000 0.553 219 G C -0.469 174.538 174.900 0.179 0.000 1.439 219 G CA -0.836 44.411 45.100 0.245 0.000 0.879 219 G HN 0.360 nan 8.290 nan 0.000 0.545 220 L N 1.261 122.564 121.223 0.133 0.000 2.499 220 L HA 0.190 4.143 4.340 -0.646 0.000 0.281 220 L C 0.173 177.082 176.870 0.065 0.000 1.234 220 L CA -0.557 54.333 54.840 0.083 0.000 0.839 220 L CB 0.240 42.336 42.059 0.060 0.000 1.104 220 L HN 0.673 nan 8.230 nan 0.000 0.500 221 P HA 0.066 nan 4.420 nan 0.000 0.234 221 P C -0.375 176.946 177.300 0.035 0.000 1.175 221 P CA 0.171 63.291 63.100 0.034 0.000 0.801 221 P CB 0.264 31.976 31.700 0.019 0.000 0.891 222 D N 0.000 120.422 120.400 0.037 0.000 6.856 222 D HA 0.000 4.252 4.640 -0.646 0.000 0.175 222 D CA 0.000 54.010 54.000 0.017 0.000 0.868 222 D CB 0.000 40.819 40.800 0.032 0.000 0.688 222 D HN 0.000 nan 8.370 nan 0.000 0.683