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 2aei_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVGGKVcPKG EcPWQVLLLV XNGAQLcGGT LINTIWVVSA AHcFNWRNLI DATA SEQUENCE AVLGEHDLSE HDGDEQSRRV AQVIIPSTYV PGTTNHDIAL LRLHQPVVLT DATA SEQUENCE DHVVPLCLPE RTFVXXXXRF SLVSGWGQLL DRXGATALEL MVLNVPRLMT DATA SEQUENCE QDcLPXXXXN ITEYMFcAYS DGKDScKGDS GGPHATHYRG TWYLTGIVSW DATA SEQUENCE GQXGcTVGHF GVYTRVSQYI EWLQKLMRSE PRPGVLLRAP FP 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.142 176.117 0.042 0.000 1.063 16 I CA 0.000 61.329 61.300 0.049 0.000 1.566 16 I CB 0.000 38.016 38.000 0.027 0.000 1.214 17 V N 3.524 123.471 119.914 0.054 0.000 2.334 17 V HA 0.670 4.793 4.120 0.005 0.000 0.281 17 V C 0.914 177.026 176.094 0.031 0.000 1.016 17 V CA 0.391 62.714 62.300 0.039 0.000 0.832 17 V CB 1.085 32.935 31.823 0.044 0.000 0.999 17 V HN 1.180 nan 8.190 nan 0.000 0.439 18 G N 3.702 112.508 108.800 0.009 0.000 2.137 18 G HA2 -0.123 3.840 3.960 0.005 0.000 0.237 18 G HA3 -0.123 3.840 3.960 0.005 0.000 0.237 18 G C 0.407 175.304 174.900 -0.006 0.000 1.002 18 G CA 0.103 45.197 45.100 -0.011 0.000 0.702 18 G HN 1.252 nan 8.290 nan 0.000 0.515 19 G N -0.836 107.969 108.800 0.007 0.000 2.828 19 G HA2 0.828 4.792 3.960 0.005 0.000 0.244 19 G HA3 0.828 4.792 3.960 0.005 0.000 0.244 19 G C -0.258 174.637 174.900 -0.008 0.000 1.365 19 G CA -0.286 44.819 45.100 0.009 0.000 1.041 19 G HN 0.618 nan 8.290 nan 0.000 0.560 20 K N -1.277 119.114 120.400 -0.014 0.000 2.400 20 K HA 0.601 4.925 4.320 0.005 0.000 0.246 20 K C -0.902 175.680 176.600 -0.030 0.000 0.995 20 K CA -0.868 55.407 56.287 -0.019 0.000 0.840 20 K CB 1.977 34.467 32.500 -0.017 0.000 1.293 20 K HN 0.208 nan 8.250 nan 0.000 0.445 21 V N 1.424 121.325 119.914 -0.022 0.000 2.479 21 V HA -0.027 4.096 4.120 0.005 0.000 0.281 21 V C 0.157 176.247 176.094 -0.007 0.000 1.031 21 V CA -0.696 61.593 62.300 -0.018 0.000 1.038 21 V CB 0.606 32.438 31.823 0.015 0.000 0.981 21 V HN 0.876 nan 8.190 nan 0.000 0.478 22 c N 9.231 127.812 118.600 -0.032 0.000 2.632 22 c HA 0.329 4.902 4.570 0.005 0.000 0.415 22 c C -1.785 172.300 174.090 -0.008 0.000 1.332 22 c CA -1.319 54.980 56.329 -0.051 0.000 1.874 22 c CB 0.054 42.493 42.510 -0.118 0.000 2.596 22 c HN 0.749 nan 8.230 nan 0.000 0.590 23 P HA 0.137 nan 4.420 nan 0.000 0.269 23 P C -1.018 176.122 177.300 -0.266 0.000 1.215 23 P CA -0.049 62.974 63.100 -0.130 0.000 0.780 23 P CB 0.458 32.100 31.700 -0.096 0.000 0.898 24 K N 2.207 122.322 120.400 -0.475 0.000 2.430 24 K HA 0.240 4.564 4.320 0.005 0.000 0.280 24 K C 1.142 177.646 176.600 -0.160 0.000 1.063 24 K CA 1.398 57.370 56.287 -0.525 0.000 1.071 24 K CB -1.271 30.910 32.500 -0.531 0.000 0.899 24 K HN 0.694 nan 8.250 nan 0.000 0.473 25 G N 3.600 112.358 108.800 -0.069 0.000 2.195 25 G HA2 -0.226 3.738 3.960 0.005 0.000 0.224 25 G HA3 -0.226 3.738 3.960 0.005 0.000 0.224 25 G C 0.333 175.119 174.900 -0.189 0.000 0.990 25 G CA 0.220 45.335 45.100 0.024 0.000 0.639 25 G HN 0.662 nan 8.290 nan 0.000 0.514 26 E N -0.715 119.345 120.200 -0.232 0.000 2.465 26 E HA 0.361 4.714 4.350 0.005 0.000 0.195 26 E C 0.170 176.485 176.600 -0.474 0.000 1.028 26 E CA 0.302 56.518 56.400 -0.306 0.000 0.899 26 E CB 0.417 29.997 29.700 -0.199 0.000 1.032 26 E HN 0.380 nan 8.360 nan 0.000 0.468 27 c N 1.501 119.770 118.600 -0.553 0.000 3.202 27 c HA 0.166 4.739 4.570 0.005 0.000 0.237 27 c C -1.387 172.194 174.090 -0.847 0.000 2.183 27 c CA -0.865 55.027 56.329 -0.728 0.000 1.352 27 c CB 0.268 42.543 42.510 -0.392 0.000 2.502 27 c HN 0.297 nan 8.230 nan 0.000 0.524 28 P HA -0.116 nan 4.420 nan 0.000 0.226 28 P C 0.557 177.626 177.300 -0.387 0.000 1.146 28 P CA 1.420 64.146 63.100 -0.624 0.000 0.773 28 P CB -0.017 31.353 31.700 -0.550 0.000 0.772 29 W N -0.964 120.339 121.300 0.006 0.000 3.220 29 W HA 0.477 5.143 4.660 0.009 0.000 0.328 29 W C 0.526 177.090 176.519 0.075 0.000 1.205 29 W CA -0.765 56.608 57.345 0.046 0.000 1.773 29 W CB -1.282 28.204 29.460 0.043 0.000 1.086 29 W HN -0.155 nan 8.180 nan 0.000 0.622 30 Q N 3.010 122.863 119.800 0.087 0.000 2.297 30 Q HA 0.324 4.667 4.340 0.005 0.000 0.267 30 Q C -0.345 175.806 176.000 0.251 0.000 1.006 30 Q CA -0.318 55.586 55.803 0.168 0.000 0.896 30 Q CB 1.262 30.005 28.738 0.008 0.000 1.186 30 Q HN 0.225 nan 8.270 nan 0.000 0.392 31 V N 3.876 123.961 119.914 0.285 0.000 2.815 31 V HA 0.733 4.857 4.120 0.005 0.000 0.314 31 V C -1.596 174.671 176.094 0.289 0.000 1.064 31 V CA -1.164 61.290 62.300 0.257 0.000 0.952 31 V CB 1.841 33.783 31.823 0.197 0.000 1.020 31 V HN 0.793 nan 8.190 nan 0.000 0.439 32 L N 5.202 126.520 121.223 0.159 0.000 2.298 32 L HA 0.654 4.997 4.340 0.005 0.000 0.284 32 L C -0.938 175.939 176.870 0.011 0.000 1.013 32 L CA -0.388 54.466 54.840 0.023 0.000 0.824 32 L CB 1.192 43.059 42.059 -0.319 0.000 1.221 32 L HN 0.751 nan 8.230 nan 0.000 0.418 33 L N 5.891 127.134 121.223 0.034 0.000 2.276 33 L HA 0.498 4.841 4.340 0.005 0.000 0.286 33 L C -0.675 176.186 176.870 -0.016 0.000 1.061 33 L CA 0.023 54.885 54.840 0.038 0.000 0.807 33 L CB 1.212 43.309 42.059 0.062 0.000 1.177 33 L HN 0.506 nan 8.230 nan 0.000 0.429 34 L N 4.339 125.555 121.223 -0.012 0.000 2.386 34 L HA 0.706 5.049 4.340 0.005 0.000 0.271 34 L C -0.189 176.667 176.870 -0.023 0.000 0.993 34 L CA -0.252 54.565 54.840 -0.038 0.000 0.819 34 L CB 2.047 44.077 42.059 -0.049 0.000 1.294 34 L HN 0.353 nan 8.230 nan 0.000 0.414 38 G N 0.300 109.079 108.800 -0.035 0.000 2.304 38 G HA2 -0.308 3.655 3.960 0.005 0.000 0.252 38 G HA3 -0.308 3.655 3.960 0.005 0.000 0.252 38 G C 0.412 175.282 174.900 -0.051 0.000 1.014 38 G CA 0.210 45.287 45.100 -0.039 0.000 0.619 38 G HN 0.664 nan 8.290 nan 0.000 0.525 39 A N 0.306 123.094 122.820 -0.053 0.000 2.322 39 A HA 0.668 4.991 4.320 0.005 0.000 0.269 39 A C 0.607 178.148 177.584 -0.070 0.000 1.094 39 A CA 0.684 52.685 52.037 -0.059 0.000 0.807 39 A CB 0.454 19.422 19.000 -0.053 0.000 1.047 39 A HN 0.721 nan 8.150 nan 0.000 0.487 40 Q N 0.685 120.438 119.800 -0.079 0.000 2.289 40 Q HA 0.232 4.575 4.340 0.005 0.000 0.273 40 Q C -0.092 175.868 176.000 -0.066 0.000 1.029 40 Q CA -0.055 55.694 55.803 -0.089 0.000 0.896 40 Q CB 0.521 29.202 28.738 -0.095 0.000 1.182 40 Q HN 0.743 nan 8.270 nan 0.000 0.385 41 L N 4.127 125.310 121.223 -0.067 0.000 2.738 41 L HA 0.383 4.726 4.340 0.005 0.000 0.178 41 L C -0.335 176.495 176.870 -0.068 0.000 1.281 41 L CA 0.698 55.489 54.840 -0.081 0.000 0.864 41 L CB 0.833 42.824 42.059 -0.114 0.000 1.224 41 L HN 0.764 nan 8.230 nan 0.000 0.520 42 c N -1.614 116.953 118.600 -0.055 0.000 3.318 42 c HA 0.785 5.358 4.570 0.005 0.000 0.329 42 c C 0.372 174.500 174.090 0.063 0.000 1.449 42 c CA -0.508 55.806 56.329 -0.024 0.000 1.397 42 c CB 1.034 43.466 42.510 -0.131 0.000 1.810 42 c HN 0.624 nan 8.230 nan 0.000 0.449 43 G N -0.485 108.379 108.800 0.106 0.000 2.531 43 G HA2 0.745 4.708 3.960 0.005 0.000 0.313 43 G HA3 0.745 4.708 3.960 0.005 0.000 0.313 43 G C -0.341 174.654 174.900 0.158 0.000 1.238 43 G CA 0.283 45.496 45.100 0.188 0.000 0.994 43 G HN 1.323 nan 8.290 nan 0.000 0.493 44 G N -2.175 106.744 108.800 0.199 0.000 2.663 44 G HA2 0.583 4.546 3.960 0.005 0.000 0.299 44 G HA3 0.583 4.546 3.960 0.005 0.000 0.299 44 G C -1.459 173.575 174.900 0.224 0.000 1.372 44 G CA -0.361 44.856 45.100 0.195 0.000 0.781 44 G HN 0.750 nan 8.290 nan 0.000 0.491 45 T N 1.159 115.847 114.554 0.223 0.000 3.031 45 T HA 0.399 4.752 4.350 0.005 0.000 0.305 45 T C -0.340 174.505 174.700 0.242 0.000 0.985 45 T CA -0.406 61.844 62.100 0.250 0.000 1.008 45 T CB 1.368 70.362 68.868 0.211 0.000 1.005 45 T HN 0.455 nan 8.240 nan 0.000 0.444 46 L N 3.988 125.377 121.223 0.276 0.000 2.462 46 L HA 0.254 4.597 4.340 0.005 0.000 0.272 46 L C 0.319 177.326 176.870 0.229 0.000 1.166 46 L CA 0.094 55.083 54.840 0.248 0.000 0.880 46 L CB 0.589 42.799 42.059 0.251 0.000 1.142 46 L HN 0.692 nan 8.230 nan 0.000 0.473 47 I N 3.362 124.062 120.570 0.217 0.000 4.035 47 I HA 0.049 4.222 4.170 0.005 0.000 0.321 47 I C 0.367 176.594 176.117 0.184 0.000 1.289 47 I CA 0.246 61.655 61.300 0.181 0.000 1.236 47 I CB 0.027 38.128 38.000 0.170 0.000 1.076 47 I HN 0.830 nan 8.210 nan 0.000 0.418 48 N N -2.845 115.985 118.700 0.217 0.000 3.587 48 N HA 0.036 4.779 4.740 0.005 0.000 0.368 48 N C 0.581 176.195 175.510 0.174 0.000 1.440 48 N CA 0.231 53.401 53.050 0.200 0.000 0.808 48 N CB -0.192 38.443 38.487 0.246 0.000 2.556 48 N HN -0.203 nan 8.380 nan 0.000 0.490 49 T N -2.616 112.021 114.554 0.138 0.000 3.051 49 T HA 0.328 4.681 4.350 0.005 0.000 0.255 49 T C 1.192 175.901 174.700 0.015 0.000 1.085 49 T CA 0.712 62.856 62.100 0.074 0.000 1.109 49 T CB -0.297 68.595 68.868 0.041 0.000 0.921 49 T HN 0.357 nan 8.240 nan 0.000 0.488 50 I N -1.224 119.330 120.570 -0.027 0.000 4.035 50 I HA 0.358 4.531 4.170 0.005 0.000 0.321 50 I C 0.194 176.121 176.117 -0.317 0.000 1.289 50 I CA -0.309 60.826 61.300 -0.276 0.000 1.236 50 I CB 0.548 38.188 38.000 -0.600 0.000 1.076 50 I HN 0.245 nan 8.210 nan 0.000 0.418 51 W N 0.963 122.295 121.300 0.053 0.000 2.689 51 W HA 0.703 5.366 4.660 0.006 0.000 0.340 51 W C -0.769 175.798 176.519 0.080 0.000 1.060 51 W CA -0.913 56.466 57.345 0.056 0.000 1.218 51 W CB 1.875 31.361 29.460 0.042 0.000 1.410 51 W HN -0.461 nan 8.180 nan 0.000 0.528 52 V N 1.975 122.100 119.914 0.352 0.000 2.760 52 V HA 0.673 4.796 4.120 0.005 0.000 0.309 52 V C -1.449 174.788 176.094 0.237 0.000 1.077 52 V CA -0.707 61.747 62.300 0.257 0.000 0.910 52 V CB 1.667 33.616 31.823 0.210 0.000 1.008 52 V HN 0.208 nan 8.190 nan 0.000 0.424 53 V N 4.939 124.975 119.914 0.204 0.000 2.481 53 V HA 0.802 4.925 4.120 0.005 0.000 0.286 53 V C 0.433 176.628 176.094 0.168 0.000 1.042 53 V CA 0.394 62.799 62.300 0.174 0.000 0.928 53 V CB 1.120 33.036 31.823 0.154 0.000 0.986 53 V HN 1.182 nan 8.190 nan 0.000 0.462 54 S N 2.235 118.029 115.700 0.158 0.000 2.903 54 S HA 0.892 5.365 4.470 0.005 0.000 0.314 54 S C -0.697 173.947 174.600 0.073 0.000 1.177 54 S CA 0.050 58.337 58.200 0.146 0.000 0.859 54 S CB 1.810 65.157 63.200 0.246 0.000 1.265 54 S HN 1.123 nan 8.310 nan 0.000 0.584 55 A N 0.448 123.262 122.820 -0.010 0.000 2.312 55 A HA 0.778 5.101 4.320 0.005 0.000 0.326 55 A C 0.969 178.485 177.584 -0.112 0.000 1.172 55 A CA 0.076 52.017 52.037 -0.159 0.000 0.821 55 A CB 0.761 19.531 19.000 -0.382 0.000 1.166 55 A HN 1.235 nan 8.150 nan 0.000 0.493 56 A N 0.920 123.618 122.820 -0.203 0.000 1.972 56 A HA -0.148 4.175 4.320 0.005 0.000 0.219 56 A C 1.745 179.261 177.584 -0.113 0.000 1.169 56 A CA 1.772 53.683 52.037 -0.211 0.000 0.635 56 A CB -1.077 17.400 19.000 -0.872 0.000 0.810 56 A HN 1.110 nan 8.150 nan 0.000 0.446 57 H N -1.734 117.252 119.070 -0.140 0.000 2.545 57 H HA -0.081 4.478 4.556 0.005 0.000 0.282 57 H C 1.567 176.851 175.328 -0.073 0.000 1.020 57 H CA 1.186 57.258 56.048 0.040 0.000 1.243 57 H CB -0.522 29.303 29.762 0.105 0.000 1.377 57 H HN 0.447 nan 8.280 nan 0.000 0.581 58 c N 0.636 119.002 118.600 -0.390 0.000 2.448 58 c HA 0.103 4.676 4.570 0.005 0.000 0.280 58 c C 0.745 174.435 174.090 -0.666 0.000 1.398 58 c CA -0.184 55.799 56.329 -0.577 0.000 1.774 58 c CB -1.267 40.679 42.510 -0.940 0.000 1.888 58 c HN 0.315 nan 8.230 nan 0.000 0.519 59 F N 0.920 120.897 119.950 0.044 0.000 2.397 59 F HA 0.275 4.805 4.527 0.005 0.000 0.331 59 F C 0.847 176.715 175.800 0.113 0.000 1.090 59 F CA -0.824 57.205 58.000 0.047 0.000 1.065 59 F CB -0.008 39.126 39.000 0.223 0.000 1.184 59 F HN 0.002 nan 8.300 nan 0.000 0.499 60 N N 2.192 120.781 118.700 -0.185 0.000 2.913 60 N HA -0.247 4.497 4.740 0.005 0.000 0.305 60 N C 0.426 175.858 175.510 -0.129 0.000 1.084 60 N CA 0.687 53.677 53.050 -0.099 0.000 0.811 60 N CB -0.177 38.267 38.487 -0.072 0.000 0.984 60 N HN 0.751 nan 8.380 nan 0.000 0.605 61 W N 0.713 122.033 121.300 0.034 0.000 2.402 61 W HA -0.068 4.596 4.660 0.007 0.000 0.286 61 W C 2.018 178.543 176.519 0.011 0.000 1.221 61 W CA 0.397 57.759 57.345 0.029 0.000 1.257 61 W CB 0.101 29.571 29.460 0.016 0.000 1.120 61 W HN 0.337 nan 8.180 nan 0.000 0.551 62 R N -0.127 120.496 120.500 0.206 0.000 2.334 62 R HA 0.096 4.440 4.340 0.005 0.000 0.220 62 R C 0.294 176.631 176.300 0.062 0.000 0.917 62 R CA 0.244 56.411 56.100 0.111 0.000 1.073 62 R CB -0.438 29.902 30.300 0.067 0.000 1.056 62 R HN 0.254 nan 8.270 nan 0.000 0.506 63 N N 0.970 119.701 118.700 0.050 0.000 2.458 63 N HA 0.166 4.909 4.740 0.005 0.000 0.274 63 N C -0.927 174.592 175.510 0.016 0.000 1.242 63 N CA -0.044 53.016 53.050 0.017 0.000 0.904 63 N CB 0.659 39.141 38.487 -0.007 0.000 1.206 63 N HN -0.011 nan 8.380 nan 0.000 0.510 64 L N 1.896 123.150 121.223 0.051 0.000 2.294 64 L HA 0.487 4.830 4.340 0.005 0.000 0.283 64 L C -0.460 176.452 176.870 0.069 0.000 1.015 64 L CA -0.398 54.484 54.840 0.070 0.000 0.831 64 L CB 1.406 43.547 42.059 0.137 0.000 1.217 64 L HN -0.010 nan 8.230 nan 0.000 0.420 65 I N 2.728 123.328 120.570 0.049 0.000 2.460 65 I HA 0.550 4.724 4.170 0.005 0.000 0.298 65 I C 0.233 176.381 176.117 0.051 0.000 0.989 65 I CA -0.448 60.878 61.300 0.044 0.000 1.173 65 I CB 2.059 40.071 38.000 0.019 0.000 1.338 65 I HN 0.546 nan 8.210 nan 0.000 0.456 66 A N 6.526 129.381 122.820 0.058 0.000 2.304 66 A HA 0.697 5.020 4.320 0.005 0.000 0.314 66 A C -0.793 176.818 177.584 0.046 0.000 1.187 66 A CA -0.472 51.604 52.037 0.066 0.000 0.810 66 A CB 1.047 20.100 19.000 0.088 0.000 1.183 66 A HN 0.398 nan 8.150 nan 0.000 0.487 67 V N 4.029 123.960 119.914 0.029 0.000 2.417 67 V HA 0.503 4.626 4.120 0.005 0.000 0.291 67 V C -0.247 175.876 176.094 0.047 0.000 1.024 67 V CA -0.249 62.058 62.300 0.011 0.000 0.861 67 V CB 1.019 32.810 31.823 -0.053 0.000 0.985 67 V HN 0.820 nan 8.190 nan 0.000 0.436 68 L N 2.661 123.918 121.223 0.056 0.000 2.286 68 L HA 0.857 5.200 4.340 0.005 0.000 0.265 68 L C 1.280 178.190 176.870 0.066 0.000 1.012 68 L CA 0.322 55.213 54.840 0.086 0.000 0.818 68 L CB 1.558 43.669 42.059 0.087 0.000 1.337 68 L HN 0.813 nan 8.230 nan 0.000 0.438 69 G N 0.171 109.020 108.800 0.083 0.000 2.175 69 G HA2 -0.297 3.667 3.960 0.005 0.000 0.265 69 G HA3 -0.297 3.667 3.960 0.005 0.000 0.265 69 G C 0.183 175.119 174.900 0.060 0.000 0.979 69 G CA 0.526 45.664 45.100 0.063 0.000 0.663 69 G HN 0.592 nan 8.290 nan 0.000 0.533 70 E N -0.557 119.720 120.200 0.128 0.000 2.366 70 E HA 0.595 4.948 4.350 0.005 0.000 0.266 70 E C 0.809 177.679 176.600 0.451 0.000 1.051 70 E CA 0.011 56.516 56.400 0.176 0.000 0.884 70 E CB 0.667 30.384 29.700 0.028 0.000 1.006 70 E HN 0.527 nan 8.360 nan 0.000 0.417 71 H N 1.465 120.716 119.070 0.302 0.000 1.775 71 H HA 0.250 4.807 4.556 0.001 0.000 0.164 71 H C -0.873 174.701 175.328 0.409 0.000 0.968 71 H CA 0.139 56.388 56.048 0.334 0.000 1.007 71 H CB 0.267 30.075 29.762 0.077 0.000 0.967 71 H HN 0.461 nan 8.280 nan 0.000 0.327 72 D N 0.916 121.366 120.400 0.083 0.000 2.392 72 D HA 0.165 4.808 4.640 0.005 0.000 0.228 72 D C 0.388 176.675 176.300 -0.021 0.000 1.074 72 D CA -0.375 53.613 54.000 -0.020 0.000 0.838 72 D CB 1.268 42.079 40.800 0.019 0.000 1.067 72 D HN 0.233 nan 8.370 nan 0.000 0.511 73 L N 2.431 123.615 121.223 -0.065 0.000 2.456 73 L HA 0.019 4.362 4.340 0.005 0.000 0.224 73 L C 1.737 178.558 176.870 -0.082 0.000 1.148 73 L CA 1.074 55.819 54.840 -0.158 0.000 0.825 73 L CB -0.471 41.446 42.059 -0.237 0.000 0.937 73 L HN 0.342 nan 8.230 nan 0.000 0.450 74 S N -1.218 114.459 115.700 -0.038 0.000 2.597 74 S HA 0.233 4.707 4.470 0.005 0.000 0.224 74 S C 0.299 174.899 174.600 0.001 0.000 0.955 74 S CA -0.186 58.003 58.200 -0.018 0.000 0.933 74 S CB -0.034 63.161 63.200 -0.008 0.000 0.788 74 S HN 0.440 nan 8.310 nan 0.000 0.488 75 E N 0.766 120.970 120.200 0.007 0.000 2.388 75 E HA 0.204 4.558 4.350 0.005 0.000 0.280 75 E C -1.615 175.018 176.600 0.055 0.000 1.019 75 E CA -0.715 55.706 56.400 0.036 0.000 0.806 75 E CB 0.643 30.363 29.700 0.033 0.000 1.246 75 E HN 0.106 nan 8.360 nan 0.000 0.443 76 H N 3.267 122.328 119.070 -0.016 0.000 2.725 76 H HA 0.296 4.848 4.556 -0.007 0.000 0.283 76 H C -0.925 174.395 175.328 -0.014 0.000 1.110 76 H CA -0.334 55.703 56.048 -0.018 0.000 1.289 76 H CB 0.612 30.361 29.762 -0.021 0.000 1.400 76 H HN 0.632 nan 8.280 nan 0.000 0.493 77 D N 2.280 122.591 120.400 -0.148 0.000 2.370 77 D HA 0.141 4.784 4.640 0.005 0.000 0.230 77 D C 1.559 177.776 176.300 -0.138 0.000 1.143 77 D CA 0.215 54.164 54.000 -0.084 0.000 0.834 77 D CB 0.087 40.838 40.800 -0.082 0.000 0.944 77 D HN 0.714 nan 8.370 nan 0.000 0.504 78 G N 0.494 109.111 108.800 -0.305 0.000 2.180 78 G HA2 -0.341 3.622 3.960 0.005 0.000 0.263 78 G HA3 -0.341 3.622 3.960 0.005 0.000 0.263 78 G C 0.746 175.560 174.900 -0.142 0.000 0.989 78 G CA 0.551 45.570 45.100 -0.135 0.000 0.692 78 G HN 0.395 nan 8.290 nan 0.000 0.526 79 D N 0.367 120.635 120.400 -0.220 0.000 2.392 79 D HA 0.088 4.732 4.640 0.005 0.000 0.206 79 D C 1.292 177.526 176.300 -0.109 0.000 1.046 79 D CA 0.637 54.553 54.000 -0.140 0.000 0.865 79 D CB 0.221 40.862 40.800 -0.266 0.000 0.969 79 D HN 0.758 nan 8.370 nan 0.000 0.509 80 E N 1.215 121.300 120.200 -0.192 0.000 2.331 80 E HA 0.231 4.584 4.350 0.005 0.000 0.272 80 E C -0.383 176.187 176.600 -0.050 0.000 1.036 80 E CA -0.130 56.200 56.400 -0.116 0.000 0.864 80 E CB 1.336 30.947 29.700 -0.149 0.000 1.035 80 E HN 0.081 nan 8.360 nan 0.000 0.408 81 Q N 1.248 121.048 119.800 -0.000 0.000 2.356 81 Q HA 0.449 4.793 4.340 0.005 0.000 0.270 81 Q C -1.072 174.946 176.000 0.030 0.000 1.058 81 Q CA -0.892 54.926 55.803 0.025 0.000 0.802 81 Q CB 2.325 31.082 28.738 0.031 0.000 1.303 81 Q HN 0.729 nan 8.270 nan 0.000 0.444 82 S N 1.918 117.639 115.700 0.035 0.000 2.542 82 S HA 0.795 5.268 4.470 0.005 0.000 0.293 82 S C -0.668 173.954 174.600 0.037 0.000 1.089 82 S CA -1.093 57.127 58.200 0.034 0.000 0.961 82 S CB 2.130 65.347 63.200 0.028 0.000 1.062 82 S HN 0.441 nan 8.310 nan 0.000 0.483 83 R N 0.745 121.270 120.500 0.042 0.000 2.808 83 R HA 0.510 4.853 4.340 0.005 0.000 0.272 83 R C -0.716 175.623 176.300 0.065 0.000 0.995 83 R CA -0.797 55.333 56.100 0.050 0.000 0.917 83 R CB 1.887 32.208 30.300 0.036 0.000 1.217 83 R HN 0.790 nan 8.270 nan 0.000 0.471 84 R N 0.917 121.471 120.500 0.090 0.000 2.500 84 R HA 0.338 4.681 4.340 0.005 0.000 0.275 84 R C -0.266 176.085 176.300 0.085 0.000 1.051 84 R CA -0.466 55.681 56.100 0.078 0.000 1.088 84 R CB 1.164 31.502 30.300 0.063 0.000 1.063 84 R HN 0.455 nan 8.270 nan 0.000 0.511 85 V N 1.790 121.750 119.914 0.077 0.000 2.432 85 V HA 0.453 4.576 4.120 0.005 0.000 0.275 85 V C 0.605 176.729 176.094 0.049 0.000 1.043 85 V CA 0.246 62.590 62.300 0.074 0.000 0.925 85 V CB 1.052 32.935 31.823 0.100 0.000 0.985 85 V HN 0.938 nan 8.190 nan 0.000 0.466 86 A N 3.932 126.766 122.820 0.023 0.000 1.975 86 A HA 0.278 4.601 4.320 0.005 0.000 0.215 86 A C 1.063 178.635 177.584 -0.019 0.000 1.170 86 A CA 0.637 52.664 52.037 -0.016 0.000 0.656 86 A CB -0.061 18.937 19.000 -0.004 0.000 0.821 86 A HN 0.895 nan 8.150 nan 0.000 0.449 87 Q N -0.762 119.032 119.800 -0.010 0.000 2.295 87 Q HA 0.456 4.799 4.340 0.005 0.000 0.268 87 Q C -1.851 174.124 176.000 -0.043 0.000 1.010 87 Q CA -0.429 55.352 55.803 -0.038 0.000 0.856 87 Q CB 2.666 31.390 28.738 -0.025 0.000 1.349 87 Q HN 0.326 nan 8.270 nan 0.000 0.412 88 V N 3.253 123.088 119.914 -0.131 0.000 2.409 88 V HA 0.674 4.797 4.120 0.005 0.000 0.291 88 V C -1.082 174.905 176.094 -0.178 0.000 1.020 88 V CA -0.365 61.811 62.300 -0.207 0.000 0.848 88 V CB 1.084 32.610 31.823 -0.496 0.000 0.990 88 V HN 0.695 nan 8.190 nan 0.000 0.430 89 I N 7.873 128.398 120.570 -0.076 0.000 2.362 89 I HA 0.561 4.734 4.170 0.005 0.000 0.289 89 I C -0.050 176.149 176.117 0.137 0.000 0.994 89 I CA -0.611 60.688 61.300 -0.001 0.000 1.158 89 I CB 1.659 39.632 38.000 -0.045 0.000 1.315 89 I HN 0.772 nan 8.210 nan 0.000 0.451 90 I N 4.203 124.871 120.570 0.163 0.000 2.740 90 I HA 0.711 4.884 4.170 0.005 0.000 0.303 90 I C -2.827 173.442 176.117 0.254 0.000 1.044 90 I CA -2.818 58.587 61.300 0.175 0.000 1.064 90 I CB 2.080 40.112 38.000 0.053 0.000 1.249 90 I HN 0.186 nan 8.210 nan 0.000 0.433 91 P HA 0.109 nan 4.420 nan 0.000 0.271 91 P C 0.554 177.903 177.300 0.081 0.000 1.216 91 P CA -0.193 62.903 63.100 -0.007 0.000 0.776 91 P CB 0.999 32.407 31.700 -0.487 0.000 0.881 92 S N 0.600 116.368 115.700 0.114 0.000 2.419 92 S HA -0.151 4.322 4.470 0.005 0.000 0.233 92 S C 1.454 176.080 174.600 0.043 0.000 1.016 92 S CA 1.757 60.010 58.200 0.089 0.000 0.974 92 S CB -1.601 61.651 63.200 0.086 0.000 0.786 92 S HN 0.549 nan 8.310 nan 0.000 0.492 93 T N -1.410 113.124 114.554 -0.033 0.000 3.072 93 T HA 0.028 4.381 4.350 0.005 0.000 0.266 93 T C 0.498 175.208 174.700 0.017 0.000 1.127 93 T CA 0.185 62.236 62.100 -0.081 0.000 1.107 93 T CB -0.775 67.906 68.868 -0.312 0.000 0.910 93 T HN 0.532 nan 8.240 nan 0.000 0.513 94 Y N 2.243 122.505 120.300 -0.064 0.000 2.425 94 Y HA 0.419 4.972 4.550 0.006 0.000 0.331 94 Y C -0.633 175.282 175.900 0.025 0.000 1.157 94 Y CA -1.352 56.756 58.100 0.014 0.000 1.372 94 Y CB 0.633 39.097 38.460 0.006 0.000 1.253 94 Y HN -0.111 nan 8.280 nan 0.000 0.536 95 V N 9.365 128.867 119.914 -0.686 0.000 2.350 95 V HA 0.301 4.424 4.120 0.005 0.000 0.285 95 V C -2.196 173.399 176.094 -0.831 0.000 1.014 95 V CA -2.228 59.743 62.300 -0.548 0.000 0.831 95 V CB 1.192 32.852 31.823 -0.272 0.000 1.000 95 V HN 0.767 nan 8.190 nan 0.000 0.433 96 P HA 0.103 nan 4.420 nan 0.000 0.264 96 P C 1.118 178.300 177.300 -0.196 0.000 1.173 96 P CA 1.780 64.706 63.100 -0.290 0.000 0.761 96 P CB 0.520 32.207 31.700 -0.022 0.000 0.794 97 G N 1.073 109.818 108.800 -0.092 0.000 2.267 97 G HA2 -0.253 3.710 3.960 0.005 0.000 0.257 97 G HA3 -0.253 3.710 3.960 0.005 0.000 0.257 97 G C 0.531 175.337 174.900 -0.157 0.000 0.998 97 G CA 0.631 45.672 45.100 -0.098 0.000 0.620 97 G HN 0.841 nan 8.290 nan 0.000 0.529 98 T N -3.653 110.768 114.554 -0.222 0.000 2.888 98 T HA 0.684 5.038 4.350 0.005 0.000 0.283 98 T C 1.188 175.764 174.700 -0.206 0.000 1.013 98 T CA 1.094 63.052 62.100 -0.236 0.000 0.938 98 T CB 1.702 70.428 68.868 -0.237 0.000 1.298 98 T HN 0.125 nan 8.240 nan 0.000 0.580 99 T N 0.121 114.510 114.554 -0.275 0.000 3.046 99 T HA 0.246 4.599 4.350 0.005 0.000 0.242 99 T C 0.920 175.580 174.700 -0.067 0.000 1.018 99 T CA -0.114 61.775 62.100 -0.352 0.000 1.131 99 T CB -0.383 67.999 68.868 -0.810 0.000 0.904 99 T HN 0.551 nan 8.240 nan 0.000 0.459 100 N N 1.123 119.799 118.700 -0.039 0.000 2.479 100 N HA 0.042 4.785 4.740 0.005 0.000 0.257 100 N C -0.455 175.115 175.510 0.100 0.000 1.232 100 N CA 0.571 53.606 53.050 -0.025 0.000 0.920 100 N CB -0.009 38.412 38.487 -0.110 0.000 1.105 100 N HN 0.405 nan 8.380 nan 0.000 0.444 101 H N -1.166 117.939 119.070 0.057 0.000 2.692 101 H HA -0.196 4.363 4.556 0.005 0.000 0.316 101 H C -0.829 174.409 175.328 -0.150 0.000 1.176 101 H CA 0.593 56.589 56.048 -0.086 0.000 1.142 101 H CB -0.983 28.668 29.762 -0.186 0.000 1.475 101 H HN 0.453 nan 8.280 nan 0.000 0.423 102 D N 1.094 121.479 120.400 -0.025 0.000 2.619 102 D HA 0.366 5.009 4.640 0.005 0.000 0.224 102 D C -0.093 176.052 176.300 -0.258 0.000 1.133 102 D CA -0.132 53.786 54.000 -0.138 0.000 1.017 102 D CB 0.002 40.861 40.800 0.098 0.000 1.077 102 D HN 0.517 nan 8.370 nan 0.000 0.503 103 I N 0.686 121.019 120.570 -0.395 0.000 2.769 103 I HA 0.743 4.916 4.170 0.005 0.000 0.298 103 I C -1.690 174.318 176.117 -0.181 0.000 1.128 103 I CA -0.715 60.377 61.300 -0.346 0.000 1.031 103 I CB 1.836 39.430 38.000 -0.676 0.000 1.235 103 I HN 0.211 nan 8.210 nan 0.000 0.423 104 A N 7.091 129.911 122.820 0.001 0.000 2.549 104 A HA 0.733 5.056 4.320 0.005 0.000 0.297 104 A C -2.146 175.524 177.584 0.144 0.000 1.061 104 A CA -0.567 51.532 52.037 0.103 0.000 0.690 104 A CB 1.801 20.904 19.000 0.171 0.000 1.287 104 A HN 0.704 nan 8.150 nan 0.000 0.402 105 L N 2.545 123.844 121.223 0.127 0.000 2.356 105 L HA 0.627 4.970 4.340 0.005 0.000 0.277 105 L C -1.498 175.455 176.870 0.139 0.000 0.996 105 L CA -0.728 54.191 54.840 0.131 0.000 0.822 105 L CB 1.371 43.448 42.059 0.031 0.000 1.256 105 L HN 0.724 nan 8.230 nan 0.000 0.413 106 L N 4.756 126.107 121.223 0.213 0.000 2.322 106 L HA 0.575 4.919 4.340 0.005 0.000 0.281 106 L C -0.133 176.853 176.870 0.194 0.000 1.014 106 L CA -0.683 54.254 54.840 0.162 0.000 0.815 106 L CB 1.848 43.989 42.059 0.136 0.000 1.247 106 L HN 0.571 nan 8.230 nan 0.000 0.421 107 R N 3.776 124.315 120.500 0.065 0.000 2.204 107 R HA 0.456 4.799 4.340 0.005 0.000 0.341 107 R C -0.706 175.500 176.300 -0.158 0.000 1.035 107 R CA -0.581 55.397 56.100 -0.204 0.000 0.887 107 R CB 0.581 30.796 30.300 -0.142 0.000 1.114 107 R HN 0.646 nan 8.270 nan 0.000 0.473 108 L N 4.338 125.445 121.223 -0.194 0.000 2.453 108 L HA -0.014 4.329 4.340 0.005 0.000 0.272 108 L C 1.956 178.786 176.870 -0.067 0.000 1.182 108 L CA 0.098 54.891 54.840 -0.080 0.000 0.858 108 L CB 0.716 42.734 42.059 -0.069 0.000 1.120 108 L HN 0.759 nan 8.230 nan 0.000 0.474 109 H N 2.119 121.135 119.070 -0.089 0.000 2.387 109 H HA -0.037 4.522 4.556 0.004 0.000 0.299 109 H C 0.082 175.359 175.328 -0.085 0.000 1.090 109 H CA 0.952 56.953 56.048 -0.079 0.000 1.332 109 H CB 0.648 30.386 29.762 -0.040 0.000 1.386 109 H HN 0.534 nan 8.280 nan 0.000 0.516 110 Q N 0.554 120.245 119.800 -0.181 0.000 2.372 110 Q HA 0.325 4.668 4.340 0.005 0.000 0.273 110 Q C -2.650 173.274 176.000 -0.126 0.000 1.078 110 Q CA -2.234 53.438 55.803 -0.218 0.000 0.806 110 Q CB 2.524 31.138 28.738 -0.208 0.000 1.332 110 Q HN 0.296 nan 8.270 nan 0.000 0.435 111 P HA 0.055 nan 4.420 nan 0.000 0.276 111 P C 0.211 177.489 177.300 -0.037 0.000 1.235 111 P CA -0.167 62.887 63.100 -0.077 0.000 0.772 111 P CB 0.755 32.411 31.700 -0.073 0.000 0.871 112 V N 2.456 122.365 119.914 -0.009 0.000 3.546 112 V HA 0.291 4.414 4.120 0.005 0.000 0.296 112 V C 0.239 176.343 176.094 0.016 0.000 1.082 112 V CA -0.390 61.917 62.300 0.012 0.000 1.086 112 V CB 0.230 32.074 31.823 0.035 0.000 1.174 112 V HN 0.269 nan 8.190 nan 0.000 0.464 113 V N 2.210 122.138 119.914 0.024 0.000 2.357 113 V HA 0.330 4.453 4.120 0.005 0.000 0.284 113 V C -0.188 175.926 176.094 0.034 0.000 1.018 113 V CA -0.626 61.689 62.300 0.025 0.000 0.841 113 V CB 1.011 32.845 31.823 0.019 0.000 0.991 113 V HN 0.688 nan 8.190 nan 0.000 0.437 114 L N 6.205 127.451 121.223 0.038 0.000 2.534 114 L HA 0.367 4.710 4.340 0.005 0.000 0.271 114 L C 0.857 177.742 176.870 0.026 0.000 1.178 114 L CA 1.030 55.895 54.840 0.043 0.000 0.907 114 L CB 0.220 42.309 42.059 0.050 0.000 1.164 114 L HN 0.997 nan 8.230 nan 0.000 0.482 115 T N -1.703 112.862 114.554 0.018 0.000 2.669 115 T HA 0.374 4.728 4.350 0.005 0.000 0.283 115 T C 0.604 175.269 174.700 -0.059 0.000 1.019 115 T CA -0.655 61.442 62.100 -0.005 0.000 1.039 115 T CB 0.761 69.642 68.868 0.022 0.000 1.374 115 T HN 0.299 nan 8.240 nan 0.000 0.523 116 D N -0.244 120.073 120.400 -0.138 0.000 2.218 116 D HA 0.011 4.654 4.640 0.005 0.000 0.204 116 D C 1.156 177.173 176.300 -0.472 0.000 0.976 116 D CA 1.406 55.217 54.000 -0.315 0.000 0.853 116 D CB -0.186 40.356 40.800 -0.430 0.000 0.939 116 D HN 0.699 nan 8.370 nan 0.000 0.481 117 H N -1.859 117.176 119.070 -0.058 0.000 2.594 117 H HA 0.377 4.940 4.556 0.012 0.000 0.279 117 H C -0.607 174.679 175.328 -0.069 0.000 1.042 117 H CA -0.187 55.811 56.048 -0.082 0.000 1.177 117 H CB 1.025 30.744 29.762 -0.071 0.000 1.524 117 H HN -0.172 nan 8.280 nan 0.000 0.537 118 V N 1.772 121.699 119.914 0.022 0.000 2.462 118 V HA 0.352 4.475 4.120 0.005 0.000 0.288 118 V C -0.961 175.161 176.094 0.047 0.000 1.020 118 V CA -0.725 61.599 62.300 0.040 0.000 0.857 118 V CB 1.828 33.687 31.823 0.060 0.000 1.013 118 V HN -0.053 nan 8.190 nan 0.000 0.431 119 V N 6.442 126.403 119.914 0.078 0.000 2.851 119 V HA 0.570 4.693 4.120 0.005 0.000 0.307 119 V C -2.568 173.729 176.094 0.339 0.000 1.129 119 V CA -1.570 60.830 62.300 0.167 0.000 0.932 119 V CB 3.143 35.057 31.823 0.153 0.000 1.024 119 V HN 0.633 nan 8.190 nan 0.000 0.426 120 P HA 0.388 nan 4.420 nan 0.000 0.281 120 P C -1.022 176.430 177.300 0.253 0.000 1.249 120 P CA -0.461 62.827 63.100 0.314 0.000 0.810 120 P CB 1.919 33.737 31.700 0.197 0.000 1.008 121 L N 2.772 124.019 121.223 0.041 0.000 2.350 121 L HA 0.269 4.613 4.340 0.005 0.000 0.275 121 L C -0.375 176.393 176.870 -0.169 0.000 1.099 121 L CA -0.347 54.223 54.840 -0.451 0.000 0.808 121 L CB 0.368 42.016 42.059 -0.686 0.000 1.149 121 L HN 0.441 nan 8.230 nan 0.000 0.442 122 C N 4.958 124.139 119.300 -0.199 0.000 2.585 122 C HA 0.341 4.804 4.460 0.005 0.000 0.406 122 C C 0.246 175.314 174.990 0.130 0.000 1.312 122 C CA -0.856 58.145 59.018 -0.028 0.000 1.924 122 C CB -0.250 27.424 27.740 -0.111 0.000 2.578 122 C HN 0.657 nan 8.230 nan 0.000 0.580 123 L N 8.035 129.349 121.223 0.153 0.000 2.261 123 L HA 0.487 4.831 4.340 0.005 0.000 0.289 123 L C -1.493 175.510 176.870 0.222 0.000 1.059 123 L CA -1.048 53.897 54.840 0.175 0.000 0.816 123 L CB 0.326 42.459 42.059 0.123 0.000 1.191 123 L HN 0.544 nan 8.230 nan 0.000 0.431 124 P HA 0.212 nan 4.420 nan 0.000 0.289 124 P C -1.337 176.054 177.300 0.153 0.000 1.299 124 P CA -0.544 62.700 63.100 0.240 0.000 0.766 124 P CB 0.631 32.458 31.700 0.211 0.000 1.226 125 E N -0.762 119.517 120.200 0.132 0.000 2.231 125 E HA 0.259 4.612 4.350 0.005 0.000 0.277 125 E C 1.087 177.736 176.600 0.082 0.000 0.999 125 E CA -0.904 55.550 56.400 0.090 0.000 0.827 125 E CB 1.541 31.273 29.700 0.054 0.000 1.101 125 E HN 0.287 nan 8.360 nan 0.000 0.393 126 R N 1.246 121.785 120.500 0.065 0.000 2.189 126 R HA -0.288 4.055 4.340 0.005 0.000 0.252 126 R C 2.105 178.407 176.300 0.004 0.000 1.134 126 R CA 3.069 59.192 56.100 0.039 0.000 0.954 126 R CB -0.819 29.506 30.300 0.041 0.000 0.890 126 R HN 0.867 nan 8.270 nan 0.000 0.443 127 T N -1.775 112.787 114.554 0.013 0.000 2.857 127 T HA -0.129 4.225 4.350 0.005 0.000 0.266 127 T C 0.889 175.580 174.700 -0.014 0.000 1.048 127 T CA 0.348 62.443 62.100 -0.008 0.000 1.139 127 T CB -0.391 68.477 68.868 0.001 0.000 0.874 127 T HN 0.209 nan 8.240 nan 0.000 0.455 128 F N 4.031 123.889 119.950 -0.154 0.000 2.553 128 F HA 0.445 4.975 4.527 0.005 0.000 0.356 128 F C 0.272 175.903 175.800 -0.281 0.000 1.142 128 F CA 0.013 57.868 58.000 -0.241 0.000 1.322 128 F CB 0.578 39.411 39.000 -0.278 0.000 1.126 128 F HN 0.553 nan 8.300 nan 0.000 0.599 135 F N 1.760 121.695 119.950 -0.024 0.000 2.385 135 F HA 0.652 5.182 4.527 0.005 0.000 0.336 135 F C -0.061 175.726 175.800 -0.021 0.000 1.100 135 F CA 0.078 58.070 58.000 -0.013 0.000 1.116 135 F CB 2.045 41.060 39.000 0.024 0.000 1.166 135 F HN 0.015 nan 8.300 nan 0.000 0.511 136 S N 2.411 118.171 115.700 0.100 0.000 2.588 136 S HA 0.615 5.088 4.470 0.005 0.000 0.275 136 S C -1.330 173.242 174.600 -0.046 0.000 1.130 136 S CA -0.725 57.443 58.200 -0.054 0.000 0.855 136 S CB 1.917 64.806 63.200 -0.518 0.000 1.116 136 S HN 0.232 nan 8.310 nan 0.000 0.472 137 L N 1.720 122.978 121.223 0.058 0.000 2.375 137 L HA 0.635 4.978 4.340 0.005 0.000 0.271 137 L C -0.360 176.518 176.870 0.013 0.000 1.107 137 L CA -0.082 54.806 54.840 0.080 0.000 0.806 137 L CB 1.191 43.332 42.059 0.138 0.000 1.146 137 L HN 0.505 nan 8.230 nan 0.000 0.447 138 V N 2.251 122.213 119.914 0.081 0.000 2.638 138 V HA 0.806 4.929 4.120 0.005 0.000 0.306 138 V C -0.557 175.601 176.094 0.107 0.000 1.052 138 V CA -0.182 62.208 62.300 0.149 0.000 0.885 138 V CB 2.245 34.210 31.823 0.237 0.000 0.999 138 V HN 0.971 nan 8.190 nan 0.000 0.424 139 S N 3.460 119.217 115.700 0.094 0.000 2.638 139 S HA 1.043 5.516 4.470 0.005 0.000 0.274 139 S C -0.411 174.168 174.600 -0.035 0.000 1.157 139 S CA -0.082 58.112 58.200 -0.009 0.000 0.826 139 S CB 2.180 65.333 63.200 -0.078 0.000 1.139 139 S HN 1.990 nan 8.310 nan 0.000 0.474 140 G N -0.560 108.128 108.800 -0.187 0.000 2.341 140 G HA2 0.303 4.266 3.960 0.005 0.000 0.293 140 G HA3 0.303 4.266 3.960 0.005 0.000 0.293 140 G C -1.762 172.999 174.900 -0.232 0.000 1.298 140 G CA -0.746 44.259 45.100 -0.159 0.000 0.868 140 G HN 0.695 nan 8.290 nan 0.000 0.540 141 W N 1.684 122.992 121.300 0.014 0.000 2.410 141 W HA 0.488 5.151 4.660 0.006 0.000 0.400 141 W C 0.786 177.306 176.519 0.001 0.000 0.777 141 W CA -0.161 57.180 57.345 -0.006 0.000 2.632 141 W CB 0.971 30.418 29.460 -0.021 0.000 1.504 141 W HN 0.830 nan 8.180 nan 0.000 0.757 142 G N 0.760 109.661 108.800 0.168 0.000 2.525 142 G HA2 0.254 4.217 3.960 0.005 0.000 0.287 142 G HA3 0.254 4.217 3.960 0.005 0.000 0.287 142 G C -0.154 174.797 174.900 0.084 0.000 1.350 142 G CA -0.542 44.630 45.100 0.119 0.000 1.039 142 G HN 0.064 nan 8.290 nan 0.000 0.513 143 Q N -0.629 119.209 119.800 0.064 0.000 2.349 143 Q HA 0.042 4.385 4.340 0.005 0.000 0.287 143 Q C 0.766 176.791 176.000 0.041 0.000 1.044 143 Q CA -0.485 55.346 55.803 0.047 0.000 0.918 143 Q CB 0.881 29.642 28.738 0.038 0.000 1.242 143 Q HN 0.173 nan 8.270 nan 0.000 0.405 144 L N 2.714 123.957 121.223 0.033 0.000 2.554 144 L HA 0.104 4.448 4.340 0.005 0.000 0.226 144 L C 0.068 176.951 176.870 0.022 0.000 1.137 144 L CA 0.918 55.773 54.840 0.025 0.000 0.863 144 L CB -1.405 40.665 42.059 0.019 0.000 0.985 144 L HN 0.574 nan 8.230 nan 0.000 0.451 145 L N -5.600 115.637 121.223 0.023 0.000 3.002 145 L HA 0.417 4.760 4.340 0.005 0.000 0.267 145 L C -0.482 176.400 176.870 0.020 0.000 0.997 145 L CA -1.072 53.781 54.840 0.021 0.000 0.961 145 L CB 0.408 42.475 42.059 0.014 0.000 1.502 145 L HN -0.360 nan 8.230 nan 0.000 0.408 146 D N 2.315 122.726 120.400 0.019 0.000 2.661 146 D HA 0.172 4.815 4.640 0.005 0.000 0.244 146 D C 0.429 176.737 176.300 0.012 0.000 1.196 146 D CA 1.382 55.392 54.000 0.016 0.000 0.881 146 D CB 0.148 40.956 40.800 0.013 0.000 1.141 146 D HN 0.688 nan 8.370 nan 0.000 0.530 150 A N -0.805 122.025 122.820 0.016 0.000 2.296 150 A HA 0.770 5.093 4.320 0.005 0.000 0.264 150 A C 0.681 178.282 177.584 0.029 0.000 1.097 150 A CA 0.465 52.513 52.037 0.019 0.000 0.811 150 A CB 0.332 19.341 19.000 0.016 0.000 1.072 150 A HN 0.917 nan 8.150 nan 0.000 0.495 151 T N 0.065 114.640 114.554 0.035 0.000 2.902 151 T HA 0.573 4.926 4.350 0.005 0.000 0.280 151 T C 0.403 175.143 174.700 0.066 0.000 0.992 151 T CA 0.458 62.592 62.100 0.057 0.000 1.015 151 T CB 1.129 70.030 68.868 0.056 0.000 1.044 151 T HN 1.063 nan 8.240 nan 0.000 0.520 152 A N 1.426 124.308 122.820 0.104 0.000 2.295 152 A HA 0.662 4.985 4.320 0.005 0.000 0.318 152 A C 0.849 178.540 177.584 0.178 0.000 1.134 152 A CA -0.526 51.574 52.037 0.106 0.000 0.827 152 A CB 0.386 19.430 19.000 0.072 0.000 1.136 152 A HN 0.893 nan 8.150 nan 0.000 0.493 153 L N -0.224 121.075 121.223 0.127 0.000 2.357 153 L HA 0.160 4.504 4.340 0.005 0.000 0.211 153 L C 0.540 177.515 176.870 0.174 0.000 1.075 153 L CA 0.663 55.576 54.840 0.121 0.000 0.830 153 L CB 0.010 42.089 42.059 0.034 0.000 0.996 153 L HN 0.732 nan 8.230 nan 0.000 0.467 154 E N 0.921 121.147 120.200 0.044 0.000 2.191 154 E HA 0.279 4.632 4.350 0.005 0.000 0.274 154 E C -0.949 175.484 176.600 -0.279 0.000 0.948 154 E CA -1.011 55.270 56.400 -0.200 0.000 0.802 154 E CB 2.435 31.974 29.700 -0.268 0.000 1.137 154 E HN -0.146 nan 8.360 nan 0.000 0.397 155 L N 3.122 124.023 121.223 -0.537 0.000 2.559 155 L HA -0.003 4.340 4.340 0.005 0.000 0.282 155 L C -0.738 175.877 176.870 -0.426 0.000 1.232 155 L CA 1.069 55.383 54.840 -0.877 0.000 0.885 155 L CB 0.066 41.694 42.059 -0.717 0.000 1.131 155 L HN 0.537 nan 8.230 nan 0.000 0.498 156 M N 6.071 125.431 119.600 -0.399 0.000 2.456 156 M HA 0.548 5.031 4.480 0.005 0.000 0.324 156 M C -0.538 175.672 176.300 -0.150 0.000 1.124 156 M CA -0.691 54.495 55.300 -0.192 0.000 0.959 156 M CB 1.614 34.141 32.600 -0.123 0.000 1.692 156 M HN 0.404 nan 8.290 nan 0.000 0.444 157 V N 1.081 120.945 119.914 -0.083 0.000 3.046 157 V HA 0.824 4.947 4.120 0.005 0.000 0.316 157 V C -0.744 175.356 176.094 0.009 0.000 1.104 157 V CA -0.907 61.368 62.300 -0.041 0.000 1.006 157 V CB 2.943 34.738 31.823 -0.046 0.000 1.058 157 V HN 0.883 nan 8.190 nan 0.000 0.440 158 L N 1.579 122.834 121.223 0.054 0.000 2.513 158 L HA 0.549 4.892 4.340 0.005 0.000 0.261 158 L C -1.241 175.717 176.870 0.146 0.000 0.945 158 L CA -0.368 54.533 54.840 0.102 0.000 0.848 158 L CB 2.424 44.564 42.059 0.134 0.000 1.334 158 L HN 0.958 nan 8.230 nan 0.000 0.407 159 N N 2.243 121.055 118.700 0.187 0.000 2.425 159 N HA 0.611 5.354 4.740 0.005 0.000 0.268 159 N C -1.086 174.699 175.510 0.458 0.000 0.991 159 N CA -0.513 52.695 53.050 0.264 0.000 0.931 159 N CB 1.696 40.280 38.487 0.162 0.000 1.130 159 N HN 0.333 nan 8.380 nan 0.000 0.493 160 V N 1.691 121.833 119.914 0.379 0.000 2.656 160 V HA 0.698 4.821 4.120 0.005 0.000 0.307 160 V C -2.634 173.418 176.094 -0.070 0.000 1.051 160 V CA -2.395 60.047 62.300 0.237 0.000 0.893 160 V CB 1.878 33.805 31.823 0.173 0.000 0.999 160 V HN 0.513 nan 8.190 nan 0.000 0.426 161 P HA 0.344 nan 4.420 nan 0.000 0.287 161 P C -0.573 176.488 177.300 -0.400 0.000 1.281 161 P CA -0.341 62.267 63.100 -0.821 0.000 0.781 161 P CB 1.393 32.492 31.700 -1.002 0.000 0.903 162 R N 3.003 123.313 120.500 -0.317 0.000 2.641 162 R HA 0.469 4.812 4.340 0.005 0.000 0.269 162 R C -0.655 175.494 176.300 -0.252 0.000 1.074 162 R CA -0.210 55.756 56.100 -0.223 0.000 1.133 162 R CB 0.176 30.303 30.300 -0.287 0.000 1.029 162 R HN 0.403 nan 8.270 nan 0.000 0.488 163 L N 2.844 123.935 121.223 -0.220 0.000 2.409 163 L HA 0.407 4.751 4.340 0.005 0.000 0.262 163 L C -0.430 176.323 176.870 -0.196 0.000 0.992 163 L CA -0.543 54.142 54.840 -0.258 0.000 0.817 163 L CB 2.098 43.900 42.059 -0.428 0.000 1.350 163 L HN 0.595 nan 8.230 nan 0.000 0.411 164 M N 0.908 120.399 119.600 -0.180 0.000 2.238 164 M HA 0.122 4.605 4.480 0.005 0.000 0.347 164 M C 1.239 177.463 176.300 -0.127 0.000 1.173 164 M CA 0.149 55.369 55.300 -0.134 0.000 1.147 164 M CB 1.223 33.752 32.600 -0.118 0.000 1.547 164 M HN 0.754 nan 8.290 nan 0.000 0.455 165 T N 0.980 115.484 114.554 -0.082 0.000 2.737 165 T HA -0.225 4.129 4.350 0.005 0.000 0.269 165 T C 1.578 176.237 174.700 -0.069 0.000 1.040 165 T CA 1.660 63.719 62.100 -0.068 0.000 1.142 165 T CB -0.146 68.705 68.868 -0.027 0.000 0.861 165 T HN 0.678 nan 8.240 nan 0.000 0.456 166 Q N 0.443 120.206 119.800 -0.061 0.000 2.135 166 Q HA -0.199 4.144 4.340 0.005 0.000 0.204 166 Q C 1.753 177.718 176.000 -0.058 0.000 0.981 166 Q CA 1.639 57.413 55.803 -0.048 0.000 0.856 166 Q CB -0.060 28.652 28.738 -0.044 0.000 0.902 166 Q HN 0.467 nan 8.270 nan 0.000 0.425 167 D N -0.231 120.113 120.400 -0.093 0.000 2.103 167 D HA -0.142 4.501 4.640 0.005 0.000 0.199 167 D C 1.991 178.204 176.300 -0.145 0.000 0.978 167 D CA 1.078 55.013 54.000 -0.108 0.000 0.829 167 D CB -0.566 40.149 40.800 -0.142 0.000 0.981 167 D HN 0.354 nan 8.370 nan 0.000 0.464 168 c N 0.886 119.337 118.600 -0.249 0.000 2.403 168 c HA -0.113 4.461 4.570 0.005 0.000 0.277 168 c C 0.978 175.031 174.090 -0.062 0.000 1.248 168 c CA -0.046 56.074 56.329 -0.348 0.000 1.762 168 c CB -0.999 41.310 42.510 -0.335 0.000 2.014 168 c HN 0.039 nan 8.230 nan 0.000 0.486 169 L N 2.908 124.114 121.223 -0.028 0.000 2.397 169 L HA 0.358 4.701 4.340 0.005 0.000 0.271 169 L C -0.724 176.168 176.870 0.036 0.000 1.148 169 L CA -1.334 53.523 54.840 0.028 0.000 0.825 169 L CB -0.614 41.458 42.059 0.021 0.000 1.117 169 L HN 0.384 nan 8.230 nan 0.000 0.456 176 I N 1.371 122.066 120.570 0.208 0.000 2.322 176 I HA 0.178 4.351 4.170 0.005 0.000 0.292 176 I C 1.410 177.604 176.117 0.128 0.000 1.060 176 I CA -0.059 61.372 61.300 0.218 0.000 1.309 176 I CB 0.472 38.556 38.000 0.140 0.000 1.415 176 I HN 0.580 nan 8.210 nan 0.000 0.492 177 T N 1.609 116.245 114.554 0.136 0.000 2.770 177 T HA 0.215 4.568 4.350 0.005 0.000 0.281 177 T C 1.063 175.763 174.700 -0.000 0.000 0.981 177 T CA -0.425 61.724 62.100 0.082 0.000 0.955 177 T CB 0.688 69.647 68.868 0.152 0.000 1.060 177 T HN 0.719 nan 8.240 nan 0.000 0.531 178 E N -0.612 119.498 120.200 -0.151 0.000 2.516 178 E HA -0.066 4.287 4.350 0.005 0.000 0.199 178 E C 0.316 176.644 176.600 -0.453 0.000 1.069 178 E CA 0.563 56.774 56.400 -0.315 0.000 0.876 178 E CB -0.470 28.975 29.700 -0.425 0.000 0.843 178 E HN 0.777 nan 8.360 nan 0.000 0.530 179 Y N 1.566 121.868 120.300 0.003 0.000 2.468 179 Y HA 0.307 4.860 4.550 0.005 0.000 0.268 179 Y C 0.790 176.735 175.900 0.075 0.000 1.177 179 Y CA -0.225 57.887 58.100 0.020 0.000 1.265 179 Y CB 0.082 38.481 38.460 -0.102 0.000 1.103 179 Y HN 0.129 nan 8.280 nan 0.000 0.522 180 M N -0.727 118.950 119.600 0.128 0.000 2.622 180 M HA 0.620 5.103 4.480 0.005 0.000 0.276 180 M C -1.652 174.683 176.300 0.059 0.000 1.265 180 M CA -1.128 54.205 55.300 0.055 0.000 0.850 180 M CB 2.747 35.395 32.600 0.080 0.000 1.720 180 M HN -0.048 nan 8.290 nan 0.000 0.465 181 F N -0.737 119.213 119.950 -0.000 0.000 2.613 181 F HA 0.885 5.415 4.527 0.005 0.000 0.314 181 F C -1.451 174.320 175.800 -0.049 0.000 1.075 181 F CA -1.152 56.813 58.000 -0.059 0.000 0.945 181 F CB 0.904 39.842 39.000 -0.104 0.000 1.310 181 F HN 0.760 nan 8.300 nan 0.000 0.467 182 c N 1.832 120.523 118.600 0.152 0.000 2.351 182 c HA 0.962 5.535 4.570 0.005 0.000 0.359 182 c C 0.080 174.269 174.090 0.165 0.000 1.193 182 c CA -0.065 56.295 56.329 0.052 0.000 2.270 182 c CB 0.630 43.038 42.510 -0.170 0.000 2.369 182 c HN 1.156 nan 8.230 nan 0.000 0.553 183 A N 1.422 124.360 122.820 0.197 0.000 2.522 183 A HA 0.570 4.893 4.320 0.005 0.000 0.290 183 A C -1.352 176.385 177.584 0.255 0.000 1.047 183 A CA -0.479 51.642 52.037 0.140 0.000 0.935 183 A CB -0.093 18.969 19.000 0.104 0.000 1.451 183 A HN 0.743 nan 8.150 nan 0.000 0.398 184 Y N 0.839 121.247 120.300 0.181 0.000 2.301 184 Y HA 0.463 5.016 4.550 0.005 0.000 0.328 184 Y C 1.687 177.404 175.900 -0.305 0.000 1.242 184 Y CA 0.538 58.657 58.100 0.032 0.000 1.323 184 Y CB 1.806 40.295 38.460 0.049 0.000 1.266 184 Y HN 0.613 nan 8.280 nan 0.000 0.527 185 S N 0.099 115.601 115.700 -0.331 0.000 2.535 185 S HA -0.058 4.415 4.470 0.005 0.000 0.214 185 S C 0.822 175.294 174.600 -0.214 0.000 0.980 185 S CA 0.327 58.182 58.200 -0.576 0.000 0.907 185 S CB -0.313 62.462 63.200 -0.709 0.000 0.790 185 S HN 0.816 nan 8.310 nan 0.000 0.510 186 D N 0.661 121.023 120.400 -0.064 0.000 2.319 186 D HA 0.258 4.901 4.640 0.005 0.000 0.230 186 D C 0.927 177.213 176.300 -0.022 0.000 1.094 186 D CA 0.470 54.453 54.000 -0.028 0.000 0.856 186 D CB -0.760 40.045 40.800 0.008 0.000 0.915 186 D HN 0.278 nan 8.370 nan 0.000 0.517 187 G N 1.290 110.077 108.800 -0.021 0.000 2.415 187 G HA2 -0.318 3.645 3.960 0.005 0.000 0.283 187 G HA3 -0.318 3.645 3.960 0.005 0.000 0.283 187 G C -0.148 174.746 174.900 -0.009 0.000 1.014 187 G CA -0.212 44.885 45.100 -0.005 0.000 1.323 187 G HN 0.422 nan 8.290 nan 0.000 0.502 188 K N 0.654 121.032 120.400 -0.037 0.000 2.494 188 K HA 0.392 4.715 4.320 0.005 0.000 0.273 188 K C 0.280 177.005 176.600 0.209 0.000 0.970 188 K CA 0.721 57.034 56.287 0.044 0.000 0.963 188 K CB 0.511 32.957 32.500 -0.091 0.000 0.913 188 K HN 0.599 nan 8.250 nan 0.000 0.502 189 D N -0.650 119.867 120.400 0.195 0.000 2.997 189 D HA 0.009 4.652 4.640 0.005 0.000 0.276 189 D C -1.116 175.288 176.300 0.174 0.000 1.141 189 D CA -0.271 53.857 54.000 0.214 0.000 0.727 189 D CB 0.491 41.384 40.800 0.155 0.000 1.306 189 D HN 0.435 nan 8.370 nan 0.000 0.439 190 S N -0.010 115.805 115.700 0.191 0.000 2.617 190 S HA 0.673 5.146 4.470 0.005 0.000 0.259 190 S C 0.193 174.842 174.600 0.082 0.000 1.301 190 S CA -0.461 57.826 58.200 0.145 0.000 0.984 190 S CB 1.273 64.560 63.200 0.145 0.000 0.954 190 S HN 0.854 nan 8.310 nan 0.000 0.572 191 c N -0.102 118.538 118.600 0.067 0.000 3.288 191 c HA 0.511 5.085 4.570 0.005 0.000 0.318 191 c C -1.053 173.071 174.090 0.057 0.000 1.356 191 c CA -0.935 55.426 56.329 0.053 0.000 1.359 191 c CB 0.915 43.457 42.510 0.053 0.000 1.688 191 c HN 1.049 nan 8.230 nan 0.000 0.467 192 K N 1.697 122.127 120.400 0.050 0.000 2.550 192 K HA 0.360 4.683 4.320 0.005 0.000 0.280 192 K C 1.142 177.782 176.600 0.066 0.000 0.987 192 K CA 1.529 57.849 56.287 0.056 0.000 1.048 192 K CB -0.014 32.507 32.500 0.035 0.000 0.879 192 K HN 1.401 nan 8.250 nan 0.000 0.491 193 G N 2.344 111.191 108.800 0.078 0.000 2.232 193 G HA2 -0.214 3.749 3.960 0.005 0.000 0.226 193 G HA3 -0.214 3.749 3.960 0.005 0.000 0.226 193 G C 0.425 175.388 174.900 0.105 0.000 0.996 193 G CA 0.187 45.336 45.100 0.081 0.000 0.626 193 G HN 0.685 nan 8.290 nan 0.000 0.509 194 D N 0.945 121.407 120.400 0.102 0.000 2.366 194 D HA 0.231 4.874 4.640 0.005 0.000 0.205 194 D C 1.398 177.757 176.300 0.098 0.000 1.022 194 D CA 0.721 54.787 54.000 0.110 0.000 0.868 194 D CB 0.144 41.006 40.800 0.103 0.000 0.953 194 D HN 0.365 nan 8.370 nan 0.000 0.514 195 S N -0.213 115.540 115.700 0.088 0.000 2.593 195 S HA 0.207 4.680 4.470 0.005 0.000 0.303 195 S C 1.661 176.250 174.600 -0.018 0.000 1.267 195 S CA 0.995 59.223 58.200 0.047 0.000 1.047 195 S CB 0.623 63.873 63.200 0.084 0.000 0.777 195 S HN 0.502 nan 8.310 nan 0.000 0.498 196 G N 2.024 110.801 108.800 -0.040 0.000 2.396 196 G HA2 -0.236 3.728 3.960 0.005 0.000 0.242 196 G HA3 -0.236 3.728 3.960 0.005 0.000 0.242 196 G C 0.555 175.512 174.900 0.095 0.000 1.069 196 G CA 0.273 45.373 45.100 -0.000 0.000 0.633 196 G HN 1.267 nan 8.290 nan 0.000 0.517 197 G N 1.873 110.748 108.800 0.124 0.000 2.771 197 G HA2 0.437 4.400 3.960 0.005 0.000 0.242 197 G HA3 0.437 4.400 3.960 0.005 0.000 0.242 197 G C -1.569 173.458 174.900 0.211 0.000 1.233 197 G CA 0.382 45.585 45.100 0.172 0.000 0.858 197 G HN 0.558 nan 8.290 nan 0.000 0.591 198 P HA 0.164 nan 4.420 nan 0.000 0.284 198 P C -1.062 176.425 177.300 0.312 0.000 1.258 198 P CA -0.292 62.968 63.100 0.267 0.000 0.824 198 P CB 1.507 33.369 31.700 0.270 0.000 1.038 199 H N 1.788 120.985 119.070 0.213 0.000 2.887 199 H HA 0.561 5.120 4.556 0.005 0.000 0.300 199 H C -1.554 173.886 175.328 0.186 0.000 1.038 199 H CA -0.555 55.601 56.048 0.180 0.000 1.352 199 H CB 0.678 30.522 29.762 0.135 0.000 1.473 199 H HN 0.440 nan 8.280 nan 0.000 0.503 200 A N 4.213 127.127 122.820 0.157 0.000 2.317 200 A HA 0.539 4.862 4.320 0.005 0.000 0.327 200 A C -0.235 177.536 177.584 0.313 0.000 1.178 200 A CA -0.621 51.565 52.037 0.247 0.000 0.817 200 A CB 0.864 20.007 19.000 0.239 0.000 1.189 200 A HN 0.636 nan 8.150 nan 0.000 0.489 201 T N 2.604 117.336 114.554 0.296 0.000 2.794 201 T HA 0.327 4.680 4.350 0.005 0.000 0.280 201 T C -0.334 174.441 174.700 0.126 0.000 0.987 201 T CA -0.152 62.068 62.100 0.200 0.000 0.993 201 T CB 0.442 69.370 68.868 0.100 0.000 0.939 201 T HN 0.666 nan 8.240 nan 0.000 0.449 202 H N 2.824 121.730 119.070 -0.274 0.000 2.580 202 H HA 0.338 4.897 4.556 0.005 0.000 0.322 202 H C -1.627 173.585 175.328 -0.194 0.000 1.082 202 H CA -0.266 55.333 56.048 -0.749 0.000 1.383 202 H CB 0.514 29.455 29.762 -1.369 0.000 1.450 202 H HN 0.687 nan 8.280 nan 0.000 0.505 203 Y N 4.800 124.785 120.300 -0.525 0.000 2.323 203 Y HA 0.178 4.731 4.550 0.005 0.000 0.322 203 Y C 0.030 175.849 175.900 -0.134 0.000 1.133 203 Y CA -0.756 57.270 58.100 -0.124 0.000 1.093 203 Y CB 0.648 39.158 38.460 0.084 0.000 1.203 203 Y HN 0.895 nan 8.280 nan 0.000 0.427 204 R N 4.324 124.474 120.500 -0.583 0.000 3.251 204 R HA -0.222 4.121 4.340 0.005 0.000 0.249 204 R C 0.954 177.129 176.300 -0.207 0.000 0.949 204 R CA 1.343 57.218 56.100 -0.375 0.000 0.645 204 R CB -1.531 28.523 30.300 -0.410 0.000 1.065 204 R HN 1.464 nan 8.270 nan 0.000 0.452 205 G N -1.422 107.219 108.800 -0.266 0.000 2.143 205 G HA2 -0.317 3.646 3.960 0.005 0.000 0.249 205 G HA3 -0.317 3.646 3.960 0.005 0.000 0.249 205 G C 0.054 174.794 174.900 -0.267 0.000 0.981 205 G CA 0.466 45.462 45.100 -0.173 0.000 0.665 205 G HN 0.479 nan 8.290 nan 0.000 0.528 206 T N -0.981 113.260 114.554 -0.521 0.000 2.923 206 T HA 0.541 4.894 4.350 0.005 0.000 0.311 206 T C -1.112 173.165 174.700 -0.705 0.000 1.183 206 T CA -0.623 61.220 62.100 -0.429 0.000 1.020 206 T CB 1.530 70.204 68.868 -0.322 0.000 1.165 206 T HN 0.337 nan 8.240 nan 0.000 0.482 207 W N 1.770 122.766 121.300 -0.506 0.000 2.433 207 W HA 0.670 5.335 4.660 0.009 0.000 0.315 207 W C -0.806 175.310 176.519 -0.672 0.000 1.087 207 W CA -0.572 56.504 57.345 -0.448 0.000 1.205 207 W CB 0.609 29.846 29.460 -0.372 0.000 1.288 207 W HN 0.584 nan 8.180 nan 0.000 0.504 208 Y N 2.130 122.472 120.300 0.070 0.000 2.562 208 Y HA 0.467 5.021 4.550 0.006 0.000 0.343 208 Y C 0.021 175.941 175.900 0.033 0.000 1.025 208 Y CA -1.499 56.623 58.100 0.036 0.000 1.082 208 Y CB 1.300 39.816 38.460 0.093 0.000 1.264 208 Y HN 0.123 nan 8.280 nan 0.000 0.478 209 L N 2.777 124.117 121.223 0.195 0.000 2.278 209 L HA 0.197 4.540 4.340 0.005 0.000 0.287 209 L C 0.512 177.514 176.870 0.219 0.000 1.072 209 L CA 0.308 55.249 54.840 0.169 0.000 0.819 209 L CB 0.835 42.973 42.059 0.132 0.000 1.176 209 L HN 1.068 nan 8.230 nan 0.000 0.435 210 T N 0.083 114.802 114.554 0.275 0.000 2.969 210 T HA 0.341 4.695 4.350 0.005 0.000 0.250 210 T C 0.578 175.495 174.700 0.363 0.000 1.021 210 T CA 0.226 62.481 62.100 0.258 0.000 1.003 210 T CB 0.768 69.751 68.868 0.191 0.000 1.040 210 T HN 0.624 nan 8.240 nan 0.000 0.492 211 G N 0.455 109.478 108.800 0.371 0.000 2.698 211 G HA2 0.637 4.600 3.960 0.005 0.000 0.293 211 G HA3 0.637 4.600 3.960 0.005 0.000 0.293 211 G C -1.886 173.170 174.900 0.261 0.000 1.437 211 G CA -0.990 44.270 45.100 0.268 0.000 0.852 211 G HN 0.325 nan 8.290 nan 0.000 0.499 212 I N 1.026 121.697 120.570 0.168 0.000 2.378 212 I HA 0.263 4.437 4.170 0.005 0.000 0.291 212 I C 0.257 176.449 176.117 0.125 0.000 0.992 212 I CA -1.046 60.343 61.300 0.147 0.000 1.154 212 I CB 2.145 40.176 38.000 0.050 0.000 1.315 212 I HN 0.148 nan 8.210 nan 0.000 0.448 213 V N 5.662 125.672 119.914 0.160 0.000 2.509 213 V HA -0.051 4.072 4.120 0.005 0.000 0.297 213 V C 0.842 176.890 176.094 -0.077 0.000 1.014 213 V CA 0.802 63.090 62.300 -0.020 0.000 1.127 213 V CB 0.653 32.527 31.823 0.086 0.000 0.925 213 V HN 0.982 nan 8.190 nan 0.000 0.480 214 S N 5.229 120.809 115.700 -0.199 0.000 3.334 214 S HA 0.348 4.821 4.470 0.005 0.000 0.224 214 S C 0.029 174.783 174.600 0.257 0.000 0.959 214 S CA 0.020 58.272 58.200 0.086 0.000 0.815 214 S CB 0.541 63.809 63.200 0.112 0.000 0.861 214 S HN 0.871 nan 8.310 nan 0.000 0.596 215 W N 0.188 121.403 121.300 -0.142 0.000 2.940 215 W HA 0.667 5.329 4.660 0.005 0.000 0.394 215 W C -0.476 175.967 176.519 -0.126 0.000 1.155 215 W CA -0.487 56.787 57.345 -0.118 0.000 1.165 215 W CB 0.380 29.781 29.460 -0.098 0.000 1.492 215 W HN 0.666 nan 8.180 nan 0.000 0.593 216 G N 0.307 109.215 108.800 0.180 0.000 2.338 216 G HA2 0.328 4.291 3.960 0.005 0.000 0.295 216 G HA3 0.328 4.291 3.960 0.005 0.000 0.295 216 G C -1.395 173.597 174.900 0.152 0.000 1.461 216 G CA -0.906 44.179 45.100 -0.026 0.000 0.817 216 G HN 0.441 nan 8.290 nan 0.000 0.556 220 c N 2.033 120.646 118.600 0.021 0.000 3.684 220 c HA 0.574 5.147 4.570 0.005 0.000 0.584 220 c C 0.817 174.930 174.090 0.037 0.000 1.130 220 c CA -0.065 56.284 56.329 0.032 0.000 1.194 220 c CB -2.729 39.802 42.510 0.035 0.000 1.457 220 c HN 0.730 nan 8.230 nan 0.000 0.647 221 T N -1.020 113.566 114.554 0.052 0.000 3.003 221 T HA 0.183 4.536 4.350 0.005 0.000 0.354 221 T C -0.571 174.164 174.700 0.060 0.000 1.651 221 T CA -0.594 61.551 62.100 0.075 0.000 1.103 221 T CB 1.076 70.011 68.868 0.112 0.000 1.450 221 T HN -0.017 nan 8.240 nan 0.000 0.484 222 V N 2.289 122.229 119.914 0.042 0.000 2.479 222 V HA 0.483 4.606 4.120 0.005 0.000 0.281 222 V C 1.415 177.461 176.094 -0.080 0.000 1.031 222 V CA 1.276 63.560 62.300 -0.025 0.000 1.038 222 V CB 0.292 32.105 31.823 -0.015 0.000 0.981 222 V HN 1.438 nan 8.190 nan 0.000 0.478 223 G N 3.801 112.466 108.800 -0.224 0.000 2.132 223 G HA2 -0.171 3.793 3.960 0.005 0.000 0.228 223 G HA3 -0.171 3.793 3.960 0.005 0.000 0.228 223 G C -0.106 174.363 174.900 -0.719 0.000 1.000 223 G CA -0.170 44.692 45.100 -0.396 0.000 0.693 223 G HN 0.804 nan 8.290 nan 0.000 0.515 224 H N -1.307 117.639 119.070 -0.208 0.000 2.966 224 H HA 0.489 5.049 4.556 0.005 0.000 0.347 224 H C -0.563 174.651 175.328 -0.189 0.000 1.048 224 H CA -0.738 55.251 56.048 -0.099 0.000 1.295 224 H CB 1.093 30.848 29.762 -0.012 0.000 1.744 224 H HN 0.114 nan 8.280 nan 0.000 0.513 225 F N 0.116 120.114 119.950 0.080 0.000 2.450 225 F HA 0.500 5.030 4.527 0.005 0.000 0.328 225 F C 1.456 177.230 175.800 -0.042 0.000 1.068 225 F CA -0.800 57.221 58.000 0.035 0.000 1.007 225 F CB 1.115 40.120 39.000 0.007 0.000 1.251 225 F HN 0.514 nan 8.300 nan 0.000 0.492 226 G N 0.348 109.258 108.800 0.183 0.000 2.415 226 G HA2 0.468 4.431 3.960 0.005 0.000 0.269 226 G HA3 0.468 4.431 3.960 0.005 0.000 0.269 226 G C -1.093 173.669 174.900 -0.230 0.000 1.209 226 G CA -0.504 44.553 45.100 -0.073 0.000 0.835 226 G HN 0.686 nan 8.290 nan 0.000 0.534 227 V N 1.601 121.079 119.914 -0.728 0.000 2.667 227 V HA 0.838 4.962 4.120 0.005 0.000 0.308 227 V C -1.343 174.179 176.094 -0.954 0.000 1.048 227 V CA -1.166 60.670 62.300 -0.773 0.000 0.928 227 V CB 1.280 32.460 31.823 -1.071 0.000 1.004 227 V HN 0.581 nan 8.190 nan 0.000 0.444 228 Y N 1.309 121.195 120.300 -0.689 0.000 2.524 228 Y HA 0.638 5.191 4.550 0.005 0.000 0.344 228 Y C 0.855 176.359 175.900 -0.660 0.000 1.012 228 Y CA -0.782 56.891 58.100 -0.712 0.000 1.068 228 Y CB 2.066 39.860 38.460 -1.110 0.000 1.249 228 Y HN 0.706 nan 8.280 nan 0.000 0.468 229 T N 2.461 116.886 114.554 -0.215 0.000 2.870 229 T HA 0.155 4.508 4.350 0.005 0.000 0.300 229 T C 0.280 174.976 174.700 -0.006 0.000 0.989 229 T CA -0.520 61.541 62.100 -0.064 0.000 1.139 229 T CB 0.131 68.977 68.868 -0.036 0.000 0.920 229 T HN 0.393 nan 8.240 nan 0.000 0.537 230 R N 3.598 124.197 120.500 0.166 0.000 2.612 230 R HA 0.187 4.530 4.340 0.005 0.000 0.273 230 R C 1.057 177.591 176.300 0.389 0.000 1.376 230 R CA -0.240 56.060 56.100 0.335 0.000 1.171 230 R CB -0.424 30.061 30.300 0.307 0.000 1.151 230 R HN 0.530 nan 8.270 nan 0.000 0.560 231 V N 2.031 122.149 119.914 0.340 0.000 2.546 231 V HA -0.322 3.802 4.120 0.005 0.000 0.254 231 V C 2.275 178.568 176.094 0.331 0.000 1.076 231 V CA 2.269 64.772 62.300 0.339 0.000 1.087 231 V CB -0.462 31.511 31.823 0.249 0.000 0.674 231 V HN 0.837 nan 8.190 nan 0.000 0.470 232 S N -0.287 115.554 115.700 0.235 0.000 2.419 232 S HA -0.254 4.219 4.470 0.005 0.000 0.235 232 S C 1.779 176.469 174.600 0.149 0.000 1.019 232 S CA 1.144 59.436 58.200 0.152 0.000 0.982 232 S CB -0.371 62.868 63.200 0.064 0.000 0.789 232 S HN 0.637 nan 8.310 nan 0.000 0.490 233 Q N -0.109 119.781 119.800 0.150 0.000 2.435 233 Q HA 0.089 4.433 4.340 0.005 0.000 0.207 233 Q C 0.482 176.471 176.000 -0.018 0.000 0.956 233 Q CA 0.870 56.687 55.803 0.025 0.000 0.917 233 Q CB -0.293 28.409 28.738 -0.062 0.000 0.997 233 Q HN 0.878 nan 8.270 nan 0.000 0.497 234 Y N -0.885 119.582 120.300 0.278 0.000 2.531 234 Y HA 0.126 4.679 4.550 0.006 0.000 0.249 234 Y C 1.758 177.879 175.900 0.367 0.000 1.168 234 Y CA -0.490 57.819 58.100 0.349 0.000 1.226 234 Y CB 0.367 38.935 38.460 0.179 0.000 1.177 234 Y HN -0.059 nan 8.280 nan 0.000 0.527 235 I N 0.601 121.385 120.570 0.357 0.000 2.069 235 I HA -0.308 3.866 4.170 0.005 0.000 0.237 235 I C 2.442 178.691 176.117 0.220 0.000 1.053 235 I CA 1.853 63.301 61.300 0.248 0.000 1.311 235 I CB -0.946 37.154 38.000 0.167 0.000 1.030 235 I HN 0.265 nan 8.210 nan 0.000 0.398 236 E N 0.010 120.334 120.200 0.207 0.000 2.204 236 E HA -0.261 4.092 4.350 0.005 0.000 0.194 236 E C 2.094 178.821 176.600 0.212 0.000 0.989 236 E CA 1.132 57.625 56.400 0.155 0.000 0.824 236 E CB -0.514 29.252 29.700 0.110 0.000 0.756 236 E HN 0.479 nan 8.360 nan 0.000 0.477 237 W N 0.349 121.742 121.300 0.155 0.000 2.409 237 W HA -0.045 4.618 4.660 0.005 0.000 0.299 237 W C 1.598 178.189 176.519 0.120 0.000 1.203 237 W CA 1.392 58.855 57.345 0.198 0.000 1.298 237 W CB -0.256 29.494 29.460 0.483 0.000 1.127 237 W HN 0.081 nan 8.180 nan 0.000 0.528 238 L N 0.377 121.780 121.223 0.300 0.000 2.017 238 L HA -0.267 4.076 4.340 0.005 0.000 0.208 238 L C 2.610 179.357 176.870 -0.204 0.000 1.073 238 L CA 1.747 56.580 54.840 -0.013 0.000 0.745 238 L CB -1.047 41.095 42.059 0.137 0.000 0.894 238 L HN 0.038 nan 8.230 nan 0.000 0.432 239 Q N 0.020 119.766 119.800 -0.090 0.000 2.050 239 Q HA -0.250 4.094 4.340 0.005 0.000 0.202 239 Q C 2.258 178.153 176.000 -0.176 0.000 0.980 239 Q CA 1.808 57.530 55.803 -0.136 0.000 0.840 239 Q CB -0.129 28.582 28.738 -0.045 0.000 0.898 239 Q HN 0.233 nan 8.270 nan 0.000 0.424 240 K N 0.303 120.621 120.400 -0.137 0.000 2.063 240 K HA -0.195 4.129 4.320 0.005 0.000 0.208 240 K C 1.847 178.315 176.600 -0.220 0.000 1.048 240 K CA 1.354 57.556 56.287 -0.142 0.000 0.928 240 K CB -0.206 32.234 32.500 -0.100 0.000 0.713 240 K HN 0.256 nan 8.250 nan 0.000 0.442 241 L N 0.362 121.370 121.223 -0.360 0.000 2.156 241 L HA -0.083 4.260 4.340 0.005 0.000 0.208 241 L C 2.551 179.222 176.870 -0.332 0.000 1.095 241 L CA 0.845 55.453 54.840 -0.387 0.000 0.770 241 L CB -0.190 41.500 42.059 -0.616 0.000 0.914 241 L HN 0.241 nan 8.230 nan 0.000 0.439 242 M N -0.984 118.312 119.600 -0.508 0.000 2.630 242 M HA -0.089 4.394 4.480 0.005 0.000 0.254 242 M C 1.781 177.909 176.300 -0.288 0.000 1.092 242 M CA 1.191 56.016 55.300 -0.792 0.000 1.087 242 M CB -0.068 31.795 32.600 -1.228 0.000 1.453 242 M HN 0.166 nan 8.290 nan 0.000 0.509 243 R N -1.022 119.382 120.500 -0.160 0.000 2.308 243 R HA 0.189 4.532 4.340 0.005 0.000 0.202 243 R C 0.307 176.606 176.300 -0.001 0.000 0.898 243 R CA -0.044 56.030 56.100 -0.044 0.000 1.046 243 R CB 0.439 30.704 30.300 -0.057 0.000 1.026 243 R HN 0.125 nan 8.270 nan 0.000 0.512 244 S N 1.889 117.579 115.700 -0.017 0.000 2.584 244 S HA 0.056 4.529 4.470 0.005 0.000 0.273 244 S C -0.157 174.471 174.600 0.047 0.000 1.311 244 S CA -0.625 57.574 58.200 -0.001 0.000 1.034 244 S CB 1.212 64.388 63.200 -0.040 0.000 0.939 244 S HN 0.184 nan 8.310 nan 0.000 0.513 245 E N 1.799 122.017 120.200 0.031 0.000 2.398 245 E HA 0.250 4.603 4.350 0.005 0.000 0.263 245 E C -2.774 173.845 176.600 0.033 0.000 1.046 245 E CA -1.606 54.816 56.400 0.036 0.000 0.908 245 E CB -0.658 29.054 29.700 0.020 0.000 0.963 245 E HN 0.159 nan 8.360 nan 0.000 0.431 246 P HA 0.036 nan 4.420 nan 0.000 0.258 246 P C -0.888 176.412 177.300 0.000 0.000 1.214 246 P CA -0.120 62.992 63.100 0.021 0.000 0.872 246 P CB 0.242 31.950 31.700 0.013 0.000 0.890 247 R N 6.719 127.214 120.500 -0.009 0.000 2.370 247 R HA 0.181 4.525 4.340 0.005 0.000 0.309 247 R C -2.000 174.279 176.300 -0.034 0.000 1.059 247 R CA -2.129 53.958 56.100 -0.022 0.000 0.981 247 R CB -0.556 29.728 30.300 -0.028 0.000 0.972 247 R HN 0.317 nan 8.270 nan 0.000 0.437 248 P HA 0.119 nan 4.420 nan 0.000 0.264 248 P C -0.281 176.980 177.300 -0.065 0.000 1.179 248 P CA 0.623 63.697 63.100 -0.042 0.000 0.763 248 P CB 0.467 32.148 31.700 -0.032 0.000 0.806 249 G N 0.829 109.582 108.800 -0.077 0.000 2.784 249 G HA2 -0.087 3.876 3.960 0.005 0.000 0.686 249 G HA3 -0.087 3.876 3.960 0.005 0.000 0.686 249 G C 0.368 175.176 174.900 -0.154 0.000 1.156 249 G CA -0.491 44.539 45.100 -0.117 0.000 0.757 249 G HN 0.290 nan 8.290 nan 0.000 0.642 250 V N 1.855 121.646 119.914 -0.204 0.000 2.283 250 V HA 0.071 4.194 4.120 0.005 0.000 0.243 250 V C 1.776 177.631 176.094 -0.398 0.000 1.039 250 V CA 1.963 64.130 62.300 -0.223 0.000 1.016 250 V CB -0.551 31.218 31.823 -0.089 0.000 0.650 250 V HN 0.907 nan 8.190 nan 0.000 0.449 251 L N 0.845 121.643 121.223 -0.708 0.000 2.397 251 L HA 0.526 4.869 4.340 0.005 0.000 0.271 251 L C -0.670 175.985 176.870 -0.358 0.000 1.148 251 L CA 0.028 54.432 54.840 -0.727 0.000 0.825 251 L CB 1.069 42.499 42.059 -1.048 0.000 1.117 251 L HN 0.203 nan 8.230 nan 0.000 0.456 252 L N 5.184 126.270 121.223 -0.230 0.000 2.528 252 L HA 0.487 4.830 4.340 0.005 0.000 0.267 252 L C -0.770 176.081 176.870 -0.030 0.000 0.961 252 L CA -0.241 54.532 54.840 -0.112 0.000 0.866 252 L CB 1.319 43.326 42.059 -0.086 0.000 1.248 252 L HN 0.606 nan 8.230 nan 0.000 0.404 253 R N 4.352 124.855 120.500 0.005 0.000 2.825 253 R HA 0.636 4.979 4.340 0.005 0.000 0.261 253 R C -0.072 176.299 176.300 0.119 0.000 1.341 253 R CA -0.307 55.840 56.100 0.078 0.000 1.353 253 R CB 0.787 31.127 30.300 0.067 0.000 1.191 253 R HN 0.711 nan 8.270 nan 0.000 0.590 254 A N 3.932 126.868 122.820 0.194 0.000 2.407 254 A HA 0.352 4.675 4.320 0.005 0.000 0.248 254 A C -2.134 175.659 177.584 0.347 0.000 1.082 254 A CA -1.448 50.729 52.037 0.233 0.000 0.785 254 A CB 0.154 19.272 19.000 0.197 0.000 1.020 254 A HN 0.310 nan 8.150 nan 0.000 0.489 255 P HA 0.196 nan 4.420 nan 0.000 0.271 255 P C -0.972 176.554 177.300 0.377 0.000 1.216 255 P CA 0.375 63.614 63.100 0.232 0.000 0.771 255 P CB 0.217 31.995 31.700 0.131 0.000 0.864 256 F N 5.629 125.605 119.950 0.044 0.000 2.403 256 F HA 0.473 5.004 4.527 0.006 0.000 0.355 256 F C -2.024 173.719 175.800 -0.095 0.000 1.119 256 F CA -2.412 55.523 58.000 -0.108 0.000 1.007 256 F CB 0.692 39.402 39.000 -0.483 0.000 1.194 256 F HN 0.253 nan 8.300 nan 0.000 0.443 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.839 63.100 -0.436 0.000 0.800 257 P CB 0.000 31.376 31.700 -0.540 0.000 0.726