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 3ipy_1_B DATA FIRST_RESID 20 DATA SEQUENCE RIKKISIEGN IAAGKSTFVN ILKQLCEDWE VVPEPVARWC NXXXXXXXXX DATA SEQUENCE XXXXXXXNGG NVLQMMYEKP ERWSFTFQTY ACLSRIRAQL ASLNGKLKDA DATA SEQUENCE EKPVLFFERS VYSDRYIFAS NLYESECMNE TEWTIYQDWH DWMNNQFGQS DATA SEQUENCE LELDGIIYLQ ATPETCLHRI YLRGRNEEQG IPLEYLEKLH YKHESWLLHR DATA SEQUENCE TLKTNFDYLQ EVPILTLDVN EDFKDKYESL VEKVKEFLST L 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 20 R HA 0.000 nan 4.340 nan 0.000 0.208 20 R C 0.000 176.274 176.300 -0.044 0.000 0.893 20 R CA 0.000 56.082 56.100 -0.031 0.000 0.921 20 R CB 0.000 30.279 30.300 -0.034 0.000 0.687 21 I N 4.449 124.988 120.570 -0.051 0.000 2.396 21 I HA 0.229 4.399 4.170 0.001 0.000 0.289 21 I C 0.604 176.644 176.117 -0.128 0.000 1.056 21 I CA -0.285 60.967 61.300 -0.080 0.000 1.365 21 I CB 0.899 38.857 38.000 -0.070 0.000 1.407 21 I HN 0.269 nan 8.210 nan 0.000 0.509 22 K N 5.996 126.295 120.400 -0.169 0.000 2.416 22 K HA 0.152 4.473 4.320 0.001 0.000 0.283 22 K C -0.389 175.999 176.600 -0.353 0.000 1.037 22 K CA -0.242 55.906 56.287 -0.231 0.000 0.995 22 K CB 0.632 32.984 32.500 -0.248 0.000 0.938 22 K HN 0.345 nan 8.250 nan 0.000 0.475 23 K N 3.406 123.605 120.400 -0.336 0.000 2.240 23 K HA 0.375 4.696 4.320 0.001 0.000 0.271 23 K C -0.392 175.952 176.600 -0.427 0.000 1.018 23 K CA -0.299 55.675 56.287 -0.522 0.000 0.874 23 K CB 0.865 33.127 32.500 -0.397 0.000 1.098 23 K HN 0.336 nan 8.250 nan 0.000 0.458 24 I N 2.271 122.514 120.570 -0.544 0.000 2.466 24 I HA 0.242 4.413 4.170 0.001 0.000 0.289 24 I C 0.080 176.189 176.117 -0.013 0.000 1.026 24 I CA -0.744 60.427 61.300 -0.216 0.000 1.078 24 I CB 1.426 39.288 38.000 -0.230 0.000 1.249 24 I HN 0.620 nan 8.210 nan 0.000 0.429 25 S N 6.540 122.347 115.700 0.178 0.000 2.585 25 S HA 0.739 5.210 4.470 0.001 0.000 0.277 25 S C -0.515 174.270 174.600 0.309 0.000 1.241 25 S CA -0.576 57.817 58.200 0.321 0.000 1.041 25 S CB 1.543 64.985 63.200 0.404 0.000 0.987 25 S HN 0.345 nan 8.310 nan 0.000 0.512 26 I N 2.997 123.767 120.570 0.334 0.000 2.321 26 I HA 0.427 4.597 4.170 0.001 0.000 0.291 26 I C 0.107 176.392 176.117 0.280 0.000 0.998 26 I CA -0.046 61.428 61.300 0.289 0.000 1.227 26 I CB 1.210 39.402 38.000 0.319 0.000 1.368 26 I HN 0.631 nan 8.210 nan 0.000 0.466 27 E N 4.439 124.797 120.200 0.263 0.000 2.277 27 E HA 0.894 5.245 4.350 0.001 0.000 0.266 27 E C -0.187 176.646 176.600 0.389 0.000 0.901 27 E CA -0.846 55.770 56.400 0.360 0.000 0.782 27 E CB 2.483 32.375 29.700 0.320 0.000 1.228 27 E HN 0.737 nan 8.360 nan 0.000 0.424 28 G N 1.212 110.270 108.800 0.430 0.000 2.316 28 G HA2 0.070 4.031 3.960 0.001 0.000 0.296 28 G HA3 0.070 4.031 3.960 0.001 0.000 0.296 28 G C -0.923 173.954 174.900 -0.039 0.000 1.399 28 G CA -0.855 44.341 45.100 0.160 0.000 0.833 28 G HN 0.299 nan 8.290 nan 0.000 0.565 29 N N -1.032 117.551 118.700 -0.196 0.000 2.327 29 N HA 0.439 5.180 4.740 0.001 0.000 0.257 29 N C 0.580 176.156 175.510 0.110 0.000 1.281 29 N CA -0.623 52.368 53.050 -0.099 0.000 0.942 29 N CB 0.506 38.931 38.487 -0.102 0.000 1.199 29 N HN 0.432 nan 8.380 nan 0.000 0.532 30 I N 1.500 122.170 120.570 0.166 0.000 2.668 30 I HA -0.006 4.165 4.170 0.001 0.000 0.285 30 I C 1.224 177.429 176.117 0.146 0.000 1.168 30 I CA 0.577 62.000 61.300 0.206 0.000 1.424 30 I CB 0.158 38.315 38.000 0.261 0.000 1.377 30 I HN 0.670 nan 8.210 nan 0.000 0.560 31 A N 4.743 127.648 122.820 0.141 0.000 2.816 31 A HA -0.286 4.035 4.320 0.001 0.000 0.270 31 A C 1.849 179.507 177.584 0.124 0.000 1.413 31 A CA 1.035 53.145 52.037 0.120 0.000 0.866 31 A CB -1.937 17.134 19.000 0.118 0.000 1.032 31 A HN 1.052 nan 8.150 nan 0.000 0.642 32 A N -1.356 121.536 122.820 0.120 0.000 1.972 32 A HA 0.390 4.711 4.320 0.001 0.000 0.219 32 A C 2.526 180.248 177.584 0.229 0.000 1.169 32 A CA 2.197 54.307 52.037 0.122 0.000 0.635 32 A CB -0.450 18.593 19.000 0.071 0.000 0.810 32 A HN 2.732 nan 8.150 nan 0.000 0.446 33 G N -1.738 107.172 108.800 0.183 0.000 2.161 33 G HA2 -0.114 3.847 3.960 0.001 0.000 0.140 33 G HA3 -0.114 3.847 3.960 0.001 0.000 0.140 33 G C 0.624 175.531 174.900 0.012 0.000 1.040 33 G CA 0.459 45.616 45.100 0.095 0.000 0.735 33 G HN 0.362 nan 8.290 nan 0.000 0.496 34 K N 0.488 120.944 120.400 0.094 0.000 2.020 34 K HA -0.094 4.227 4.320 0.001 0.000 0.212 34 K C 2.646 179.303 176.600 0.095 0.000 1.050 34 K CA 1.922 58.290 56.287 0.135 0.000 0.929 34 K CB -0.202 32.388 32.500 0.150 0.000 0.714 34 K HN 0.284 nan 8.250 nan 0.000 0.443 35 S N 0.112 115.826 115.700 0.024 0.000 2.356 35 S HA -0.126 4.345 4.470 0.001 0.000 0.223 35 S C 1.989 176.538 174.600 -0.086 0.000 1.032 35 S CA 1.763 59.955 58.200 -0.014 0.000 1.005 35 S CB -0.362 62.829 63.200 -0.015 0.000 0.867 35 S HN 0.374 nan 8.310 nan 0.000 0.449 36 T N 1.792 116.231 114.554 -0.192 0.000 2.635 36 T HA -0.151 4.199 4.350 0.001 0.000 0.267 36 T C 1.452 175.988 174.700 -0.275 0.000 1.040 36 T CA 1.570 63.466 62.100 -0.341 0.000 1.156 36 T CB -0.557 67.879 68.868 -0.720 0.000 0.863 36 T HN 0.384 nan 8.240 nan 0.000 0.430 37 F N 1.677 121.400 119.950 -0.379 0.000 2.102 37 F HA -0.108 4.420 4.527 0.001 0.000 0.298 37 F C 2.353 178.078 175.800 -0.126 0.000 1.105 37 F CA 0.622 58.523 58.000 -0.165 0.000 1.239 37 F CB -0.716 38.271 39.000 -0.022 0.000 0.991 37 F HN -0.092 nan 8.300 nan 0.000 0.474 38 V N 0.792 120.642 119.914 -0.107 0.000 2.332 38 V HA -0.373 3.748 4.120 0.001 0.000 0.248 38 V C 1.969 177.959 176.094 -0.173 0.000 1.055 38 V CA 2.446 64.648 62.300 -0.164 0.000 1.038 38 V CB -0.945 30.868 31.823 -0.017 0.000 0.651 38 V HN 0.422 nan 8.190 nan 0.000 0.450 39 N N 0.060 118.673 118.700 -0.144 0.000 2.166 39 N HA -0.188 4.553 4.740 0.001 0.000 0.186 39 N C 1.870 177.283 175.510 -0.161 0.000 1.019 39 N CA 1.603 54.574 53.050 -0.132 0.000 0.856 39 N CB -0.280 38.129 38.487 -0.130 0.000 0.993 39 N HN 0.700 nan 8.380 nan 0.000 0.426 40 I N -0.400 120.040 120.570 -0.217 0.000 2.233 40 I HA -0.144 4.027 4.170 0.001 0.000 0.243 40 I C 1.792 177.802 176.117 -0.179 0.000 1.093 40 I CA 1.268 62.448 61.300 -0.199 0.000 1.380 40 I CB -0.248 37.657 38.000 -0.159 0.000 1.067 40 I HN 0.038 nan 8.210 nan 0.000 0.413 41 L N 1.375 122.403 121.223 -0.326 0.000 2.046 41 L HA -0.174 4.167 4.340 0.001 0.000 0.208 41 L C 2.648 179.512 176.870 -0.011 0.000 1.077 41 L CA 2.070 56.757 54.840 -0.255 0.000 0.747 41 L CB -0.875 40.760 42.059 -0.706 0.000 0.896 41 L HN 0.449 nan 8.230 nan 0.000 0.432 42 K N -0.460 119.912 120.400 -0.047 0.000 2.555 42 K HA -0.173 4.148 4.320 0.001 0.000 0.193 42 K C 1.813 178.436 176.600 0.038 0.000 1.032 42 K CA 0.844 57.157 56.287 0.042 0.000 1.004 42 K CB 0.097 32.610 32.500 0.022 0.000 0.804 42 K HN 0.155 nan 8.250 nan 0.000 0.496 43 Q N 0.667 120.471 119.800 0.006 0.000 2.339 43 Q HA 0.217 4.558 4.340 0.001 0.000 0.205 43 Q C 1.673 177.667 176.000 -0.011 0.000 0.925 43 Q CA 0.516 56.312 55.803 -0.011 0.000 0.898 43 Q CB 0.153 28.867 28.738 -0.040 0.000 1.013 43 Q HN 0.342 nan 8.270 nan 0.000 0.504 44 L N -0.767 120.454 121.223 -0.003 0.000 1.973 44 L HA -0.041 4.299 4.340 0.001 0.000 0.208 44 L C 0.956 177.740 176.870 -0.143 0.000 1.073 44 L CA 0.889 55.678 54.840 -0.084 0.000 0.746 44 L CB -0.231 41.739 42.059 -0.148 0.000 0.891 44 L HN 0.332 nan 8.230 nan 0.000 0.433 45 C N -4.346 114.859 119.300 -0.158 0.000 3.241 45 C HA 0.312 4.773 4.460 0.001 0.000 0.312 45 C C 1.412 176.368 174.990 -0.057 0.000 1.350 45 C CA -1.128 57.785 59.018 -0.175 0.000 1.415 45 C CB 1.614 29.134 27.740 -0.366 0.000 1.770 45 C HN 0.407 nan 8.230 nan 0.000 0.466 46 E N 0.392 120.564 120.200 -0.046 0.000 2.086 46 E HA -0.256 4.095 4.350 0.001 0.000 0.200 46 E C 0.891 177.526 176.600 0.058 0.000 1.012 46 E CA 2.429 58.833 56.400 0.007 0.000 0.812 46 E CB -0.012 29.684 29.700 -0.007 0.000 0.743 46 E HN 0.766 nan 8.360 nan 0.000 0.453 47 D N -1.387 119.041 120.400 0.047 0.000 2.363 47 D HA -0.055 4.585 4.640 0.001 0.000 0.220 47 D C -0.512 176.035 176.300 0.412 0.000 0.994 47 D CA 0.476 54.569 54.000 0.154 0.000 0.890 47 D CB 0.061 40.928 40.800 0.111 0.000 0.906 47 D HN 0.141 nan 8.370 nan 0.000 0.530 48 W N 1.164 122.503 121.300 0.065 0.000 2.475 48 W HA 0.561 5.222 4.660 0.001 0.000 0.317 48 W C 0.129 176.727 176.519 0.131 0.000 1.046 48 W CA -1.104 56.321 57.345 0.134 0.000 1.215 48 W CB 0.782 30.373 29.460 0.218 0.000 1.335 48 W HN -0.322 nan 8.180 nan 0.000 0.471 49 E N 1.368 121.767 120.200 0.331 0.000 2.314 49 E HA 0.669 5.020 4.350 0.001 0.000 0.272 49 E C -1.782 174.962 176.600 0.240 0.000 0.884 49 E CA -0.598 55.937 56.400 0.224 0.000 0.753 49 E CB 2.099 31.886 29.700 0.145 0.000 1.213 49 E HN 0.089 nan 8.360 nan 0.000 0.432 50 V N 3.447 123.483 119.914 0.203 0.000 2.547 50 V HA 0.449 4.570 4.120 0.001 0.000 0.299 50 V C -0.527 175.681 176.094 0.190 0.000 1.040 50 V CA -0.898 61.532 62.300 0.216 0.000 0.913 50 V CB 1.806 33.716 31.823 0.146 0.000 0.992 50 V HN 0.581 nan 8.190 nan 0.000 0.449 51 V N 6.504 126.571 119.914 0.255 0.000 2.277 51 V HA 0.305 4.426 4.120 0.001 0.000 0.269 51 V C -1.954 174.225 176.094 0.142 0.000 1.036 51 V CA -1.617 60.806 62.300 0.205 0.000 0.821 51 V CB 0.874 32.868 31.823 0.285 0.000 1.052 51 V HN 0.751 nan 8.190 nan 0.000 0.462 52 P HA 0.122 nan 4.420 nan 0.000 0.270 52 P C -0.214 177.097 177.300 0.020 0.000 1.223 52 P CA -0.160 62.974 63.100 0.056 0.000 0.785 52 P CB 1.267 32.988 31.700 0.035 0.000 0.923 53 E N 1.899 122.110 120.200 0.018 0.000 2.259 53 E HA 0.127 4.478 4.350 0.001 0.000 0.281 53 E C -1.571 175.002 176.600 -0.046 0.000 1.027 53 E CA -2.213 54.177 56.400 -0.017 0.000 0.838 53 E CB 0.748 30.453 29.700 0.007 0.000 1.066 53 E HN 0.251 nan 8.360 nan 0.000 0.401 54 P HA -0.235 nan 4.420 nan 0.000 0.214 54 P C 1.193 178.446 177.300 -0.079 0.000 1.169 54 P CA 1.005 64.035 63.100 -0.117 0.000 0.908 54 P CB 0.178 31.756 31.700 -0.202 0.000 0.791 55 V N -0.482 119.378 119.914 -0.089 0.000 2.626 55 V HA -0.219 3.902 4.120 0.001 0.000 0.252 55 V C 2.420 178.531 176.094 0.029 0.000 1.067 55 V CA 1.894 64.183 62.300 -0.018 0.000 1.081 55 V CB -1.770 30.040 31.823 -0.021 0.000 0.686 55 V HN 0.112 nan 8.190 nan 0.000 0.468 56 A N 0.445 123.272 122.820 0.011 0.000 1.877 56 A HA -0.213 4.108 4.320 0.001 0.000 0.216 56 A C 2.423 180.025 177.584 0.031 0.000 1.186 56 A CA 1.763 53.819 52.037 0.031 0.000 0.620 56 A CB -0.435 18.584 19.000 0.031 0.000 0.822 56 A HN 0.507 nan 8.150 nan 0.000 0.443 57 R N -1.884 118.625 120.500 0.015 0.000 2.073 57 R HA -0.214 4.127 4.340 0.001 0.000 0.234 57 R C 2.528 178.846 176.300 0.030 0.000 1.134 57 R CA 1.916 58.026 56.100 0.016 0.000 0.952 57 R CB -1.002 29.298 30.300 0.000 0.000 0.850 57 R HN 0.758 nan 8.270 nan 0.000 0.433 58 W N 1.574 122.896 121.300 0.037 0.000 2.317 58 W HA -0.161 4.500 4.660 0.001 0.000 0.318 58 W C 1.457 178.019 176.519 0.073 0.000 1.227 58 W CA 0.637 58.017 57.345 0.058 0.000 1.269 58 W CB -1.517 27.991 29.460 0.081 0.000 1.155 58 W HN 0.130 nan 8.180 nan 0.000 0.484 59 C N 2.289 121.642 119.300 0.089 0.000 2.523 59 C HA 0.334 4.795 4.460 0.001 0.000 0.406 59 C C 0.303 175.339 174.990 0.077 0.000 1.449 59 C CA 0.193 59.277 59.018 0.110 0.000 1.588 59 C CB -1.904 25.907 27.740 0.117 0.000 2.514 59 C HN 0.578 nan 8.230 nan 0.000 0.606 78 G N 0.713 109.517 108.800 0.007 0.000 2.547 78 G HA2 0.014 3.975 3.960 0.001 0.000 0.221 78 G HA3 0.014 3.975 3.960 0.001 0.000 0.221 78 G C 1.874 176.774 174.900 -0.000 0.000 1.140 78 G CA 2.013 47.078 45.100 -0.058 0.000 0.760 78 G HN 1.458 nan 8.290 nan 0.000 0.583 79 G N 0.460 109.341 108.800 0.134 0.000 2.621 79 G HA2 -0.277 3.684 3.960 0.001 0.000 0.215 79 G HA3 -0.277 3.684 3.960 0.001 0.000 0.215 79 G C 1.514 176.432 174.900 0.030 0.000 1.127 79 G CA 0.797 45.968 45.100 0.118 0.000 0.747 79 G HN 0.453 nan 8.290 nan 0.000 0.561 80 N N 0.349 119.026 118.700 -0.038 0.000 2.443 80 N HA -0.111 4.630 4.740 0.001 0.000 0.184 80 N C 2.300 177.697 175.510 -0.187 0.000 1.037 80 N CA 1.162 54.148 53.050 -0.107 0.000 0.896 80 N CB 0.019 38.427 38.487 -0.133 0.000 0.959 80 N HN 0.275 nan 8.380 nan 0.000 0.442 81 V N 0.676 120.502 119.914 -0.146 0.000 2.594 81 V HA -0.192 3.928 4.120 0.001 0.000 0.253 81 V C 2.458 178.452 176.094 -0.165 0.000 1.069 81 V CA 0.880 63.082 62.300 -0.164 0.000 1.082 81 V CB -0.698 31.178 31.823 0.090 0.000 0.680 81 V HN 0.184 nan 8.190 nan 0.000 0.469 82 L N 0.192 121.352 121.223 -0.105 0.000 2.012 82 L HA -0.224 4.117 4.340 0.001 0.000 0.210 82 L C 2.639 179.106 176.870 -0.672 0.000 1.073 82 L CA 2.279 56.895 54.840 -0.375 0.000 0.748 82 L CB -0.658 41.288 42.059 -0.188 0.000 0.891 82 L HN 0.352 nan 8.230 nan 0.000 0.431 83 Q N -1.128 118.479 119.800 -0.322 0.000 2.124 83 Q HA -0.237 4.104 4.340 0.001 0.000 0.202 83 Q C 2.153 178.043 176.000 -0.184 0.000 0.977 83 Q CA 2.145 57.876 55.803 -0.120 0.000 0.850 83 Q CB -0.092 28.621 28.738 -0.041 0.000 0.901 83 Q HN 0.592 nan 8.270 nan 0.000 0.429 84 M N -0.741 118.636 119.600 -0.372 0.000 2.175 84 M HA -0.159 4.322 4.480 0.001 0.000 0.264 84 M C 2.166 178.311 176.300 -0.259 0.000 1.063 84 M CA 0.953 55.944 55.300 -0.514 0.000 1.119 84 M CB -0.295 31.491 32.600 -1.358 0.000 1.377 84 M HN 0.257 nan 8.290 nan 0.000 0.415 85 M N -0.435 118.963 119.600 -0.337 0.000 2.213 85 M HA -0.171 4.310 4.480 0.001 0.000 0.263 85 M C 1.980 178.183 176.300 -0.162 0.000 1.062 85 M CA 1.838 56.969 55.300 -0.282 0.000 1.105 85 M CB -1.057 31.110 32.600 -0.721 0.000 1.385 85 M HN 0.340 nan 8.290 nan 0.000 0.417 86 Y N 0.172 120.396 120.300 -0.126 0.000 2.293 86 Y HA -0.207 4.344 4.550 0.002 0.000 0.291 86 Y C 2.266 178.141 175.900 -0.042 0.000 1.137 86 Y CA 0.676 58.723 58.100 -0.088 0.000 1.202 86 Y CB -0.072 38.339 38.460 -0.082 0.000 0.990 86 Y HN 0.390 nan 8.280 nan 0.000 0.537 87 E N 0.274 120.557 120.200 0.138 0.000 2.060 87 E HA -0.052 4.299 4.350 0.001 0.000 0.189 87 E C 0.664 177.337 176.600 0.120 0.000 0.974 87 E CA 0.697 57.165 56.400 0.112 0.000 0.808 87 E CB 0.262 30.025 29.700 0.105 0.000 0.768 87 E HN 0.010 nan 8.360 nan 0.000 0.453 88 K N 0.398 120.907 120.400 0.181 0.000 2.865 88 K HA 0.160 4.481 4.320 0.001 0.000 0.215 88 K C -2.476 174.234 176.600 0.183 0.000 1.120 88 K CA -1.423 54.966 56.287 0.170 0.000 1.037 88 K CB 1.376 33.984 32.500 0.180 0.000 1.233 88 K HN -0.186 nan 8.250 nan 0.000 0.577 89 P HA -0.149 nan 4.420 nan 0.000 0.218 89 P C 0.147 177.479 177.300 0.053 0.000 1.149 89 P CA 1.076 64.212 63.100 0.060 0.000 0.817 89 P CB 0.380 32.082 31.700 0.002 0.000 0.785 90 E N -0.552 119.658 120.200 0.017 0.000 2.204 90 E HA -0.182 4.169 4.350 0.001 0.000 0.195 90 E C 2.049 178.612 176.600 -0.063 0.000 0.990 90 E CA 0.909 57.303 56.400 -0.010 0.000 0.821 90 E CB -0.624 29.062 29.700 -0.024 0.000 0.750 90 E HN 0.116 nan 8.360 nan 0.000 0.477 91 R N -0.533 119.882 120.500 -0.141 0.000 2.100 91 R HA 0.008 4.349 4.340 0.001 0.000 0.220 91 R C 0.860 176.848 176.300 -0.521 0.000 1.091 91 R CA 1.120 56.964 56.100 -0.426 0.000 0.986 91 R CB -0.290 29.623 30.300 -0.646 0.000 0.888 91 R HN 0.295 nan 8.270 nan 0.000 0.444 92 W N -0.610 120.717 121.300 0.045 0.000 3.103 92 W HA 0.375 5.036 4.660 0.001 0.000 0.325 92 W C 1.862 178.459 176.519 0.131 0.000 1.170 92 W CA -0.207 57.179 57.345 0.070 0.000 1.712 92 W CB 0.352 29.819 29.460 0.010 0.000 1.068 92 W HN -0.049 nan 8.180 nan 0.000 0.592 93 S N 1.116 116.982 115.700 0.277 0.000 2.359 93 S HA -0.284 4.187 4.470 0.001 0.000 0.223 93 S C 1.566 176.358 174.600 0.320 0.000 1.039 93 S CA 1.860 60.225 58.200 0.275 0.000 1.042 93 S CB -0.691 62.624 63.200 0.191 0.000 0.915 93 S HN 0.386 nan 8.310 nan 0.000 0.439 94 F N 2.298 122.347 119.950 0.164 0.000 2.134 94 F HA -0.157 4.371 4.527 0.001 0.000 0.299 94 F C 2.399 178.301 175.800 0.169 0.000 1.097 94 F CA 1.697 59.786 58.000 0.149 0.000 1.264 94 F CB -0.823 38.242 39.000 0.107 0.000 1.001 94 F HN 0.116 nan 8.300 nan 0.000 0.479 95 T N 0.677 115.429 114.554 0.330 0.000 2.777 95 T HA -0.198 4.153 4.350 0.001 0.000 0.266 95 T C 1.633 176.442 174.700 0.181 0.000 1.040 95 T CA 1.562 63.807 62.100 0.242 0.000 1.141 95 T CB -0.767 68.381 68.868 0.466 0.000 0.868 95 T HN 0.384 nan 8.240 nan 0.000 0.444 96 F N 2.157 122.180 119.950 0.121 0.000 2.075 96 F HA -0.110 4.418 4.527 0.001 0.000 0.297 96 F C 2.529 178.363 175.800 0.057 0.000 1.113 96 F CA 1.280 59.331 58.000 0.085 0.000 1.218 96 F CB -0.354 38.689 39.000 0.072 0.000 0.984 96 F HN -0.029 nan 8.300 nan 0.000 0.472 97 Q N -0.216 119.596 119.800 0.019 0.000 2.119 97 Q HA -0.134 4.206 4.340 0.001 0.000 0.201 97 Q C 2.273 178.287 176.000 0.023 0.000 0.972 97 Q CA 1.990 57.758 55.803 -0.059 0.000 0.847 97 Q CB -1.049 27.651 28.738 -0.064 0.000 0.903 97 Q HN 0.404 nan 8.270 nan 0.000 0.433 98 T N 0.624 115.102 114.554 -0.127 0.000 2.708 98 T HA -0.165 4.185 4.350 0.001 0.000 0.266 98 T C 1.593 176.192 174.700 -0.168 0.000 1.037 98 T CA 1.288 63.179 62.100 -0.349 0.000 1.146 98 T CB -0.371 68.021 68.868 -0.792 0.000 0.865 98 T HN 0.269 nan 8.240 nan 0.000 0.435 99 Y N 1.898 122.058 120.300 -0.232 0.000 2.163 99 Y HA 0.096 4.647 4.550 0.001 0.000 0.288 99 Y C 2.509 178.313 175.900 -0.160 0.000 1.136 99 Y CA 0.562 58.562 58.100 -0.167 0.000 1.147 99 Y CB -0.978 37.398 38.460 -0.140 0.000 0.987 99 Y HN 0.176 nan 8.280 nan 0.000 0.509 100 A N -0.734 121.904 122.820 -0.304 0.000 1.873 100 A HA -0.324 3.997 4.320 0.001 0.000 0.218 100 A C 2.552 180.000 177.584 -0.226 0.000 1.193 100 A CA 2.051 53.856 52.037 -0.387 0.000 0.629 100 A CB -1.779 16.899 19.000 -0.538 0.000 0.826 100 A HN 0.667 nan 8.150 nan 0.000 0.447 101 C N -1.299 117.976 119.300 -0.042 0.000 2.429 101 C HA -0.009 4.452 4.460 0.001 0.000 0.277 101 C C 2.565 177.574 174.990 0.032 0.000 1.262 101 C CA 1.155 60.216 59.018 0.072 0.000 1.733 101 C CB -1.483 26.460 27.740 0.338 0.000 2.010 101 C HN 0.641 nan 8.230 nan 0.000 0.483 102 L N 0.983 122.285 121.223 0.133 0.000 2.046 102 L HA -0.059 4.282 4.340 0.001 0.000 0.208 102 L C 2.575 179.350 176.870 -0.159 0.000 1.077 102 L CA 2.459 57.343 54.840 0.073 0.000 0.747 102 L CB -0.649 41.514 42.059 0.173 0.000 0.896 102 L HN 0.296 nan 8.230 nan 0.000 0.432 103 S N -0.352 115.154 115.700 -0.322 0.000 2.356 103 S HA -0.224 4.247 4.470 0.001 0.000 0.223 103 S C 2.042 176.485 174.600 -0.262 0.000 1.032 103 S CA 1.490 59.472 58.200 -0.364 0.000 1.005 103 S CB -0.472 62.414 63.200 -0.522 0.000 0.867 103 S HN 0.480 nan 8.310 nan 0.000 0.449 104 R N 1.000 121.355 120.500 -0.242 0.000 2.080 104 R HA -0.083 4.258 4.340 0.001 0.000 0.236 104 R C 2.209 178.337 176.300 -0.288 0.000 1.137 104 R CA 1.612 57.567 56.100 -0.242 0.000 0.943 104 R CB -0.485 29.688 30.300 -0.211 0.000 0.846 104 R HN 0.376 nan 8.270 nan 0.000 0.431 105 I N 0.427 120.832 120.570 -0.275 0.000 2.208 105 I HA -0.299 3.871 4.170 0.001 0.000 0.245 105 I C 2.638 178.554 176.117 -0.335 0.000 1.097 105 I CA 1.510 62.612 61.300 -0.331 0.000 1.363 105 I CB -0.226 37.568 38.000 -0.343 0.000 1.051 105 I HN 0.249 nan 8.210 nan 0.000 0.413 106 R N 0.561 120.895 120.500 -0.277 0.000 2.066 106 R HA -0.094 4.247 4.340 0.001 0.000 0.232 106 R C 2.476 178.657 176.300 -0.199 0.000 1.131 106 R CA 1.436 57.392 56.100 -0.239 0.000 0.955 106 R CB -0.524 29.668 30.300 -0.180 0.000 0.851 106 R HN 0.344 nan 8.270 nan 0.000 0.432 107 A N 1.210 123.916 122.820 -0.191 0.000 1.940 107 A HA -0.230 4.091 4.320 0.001 0.000 0.219 107 A C 2.061 179.547 177.584 -0.163 0.000 1.176 107 A CA 1.344 53.290 52.037 -0.152 0.000 0.631 107 A CB -0.387 18.527 19.000 -0.143 0.000 0.814 107 A HN 0.344 nan 8.150 nan 0.000 0.446 108 Q N -0.613 119.022 119.800 -0.275 0.000 2.079 108 Q HA -0.033 4.308 4.340 0.001 0.000 0.200 108 Q C 2.127 178.035 176.000 -0.154 0.000 0.974 108 Q CA 1.212 56.803 55.803 -0.354 0.000 0.840 108 Q CB -0.261 28.003 28.738 -0.789 0.000 0.898 108 Q HN 0.678 nan 8.270 nan 0.000 0.430 109 L N 0.185 121.296 121.223 -0.186 0.000 1.976 109 L HA -0.217 4.123 4.340 0.001 0.000 0.209 109 L C 2.582 179.407 176.870 -0.075 0.000 1.071 109 L CA 1.013 55.774 54.840 -0.132 0.000 0.746 109 L CB -0.811 41.112 42.059 -0.226 0.000 0.890 109 L HN 0.234 nan 8.230 nan 0.000 0.432 110 A N 0.612 123.378 122.820 -0.089 0.000 1.894 110 A HA -0.359 3.962 4.320 0.001 0.000 0.220 110 A C 2.489 180.064 177.584 -0.014 0.000 1.237 110 A CA 3.049 55.055 52.037 -0.051 0.000 0.660 110 A CB -1.185 17.780 19.000 -0.059 0.000 0.835 110 A HN 0.588 nan 8.150 nan 0.000 0.461 111 S N -0.339 115.363 115.700 0.004 0.000 2.419 111 S HA -0.024 4.447 4.470 0.001 0.000 0.233 111 S C 1.723 176.362 174.600 0.064 0.000 1.016 111 S CA 1.287 59.518 58.200 0.051 0.000 0.974 111 S CB -0.630 62.632 63.200 0.104 0.000 0.786 111 S HN 0.444 nan 8.310 nan 0.000 0.492 112 L N 1.272 122.533 121.223 0.063 0.000 2.450 112 L HA 0.057 4.398 4.340 0.001 0.000 0.224 112 L C 0.597 177.483 176.870 0.027 0.000 1.149 112 L CA 0.799 55.672 54.840 0.054 0.000 0.816 112 L CB -0.666 41.425 42.059 0.053 0.000 0.932 112 L HN 0.421 nan 8.230 nan 0.000 0.449 113 N N 0.732 119.444 118.700 0.020 0.000 2.671 113 N HA 0.154 4.895 4.740 0.001 0.000 0.303 113 N C 0.568 176.086 175.510 0.014 0.000 1.351 113 N CA 0.053 53.110 53.050 0.012 0.000 0.991 113 N CB 0.846 39.336 38.487 0.004 0.000 1.307 113 N HN 0.090 nan 8.380 nan 0.000 0.512 114 G N 0.744 109.555 108.800 0.019 0.000 2.653 114 G HA2 0.115 4.076 3.960 0.001 0.000 0.265 114 G HA3 0.115 4.076 3.960 0.001 0.000 0.265 114 G C 0.364 175.272 174.900 0.015 0.000 1.237 114 G CA -0.485 44.627 45.100 0.019 0.000 0.946 114 G HN 0.483 nan 8.290 nan 0.000 0.522 115 K N -1.863 118.545 120.400 0.014 0.000 3.100 115 K HA -0.222 4.099 4.320 0.001 0.000 0.261 115 K C 0.201 176.815 176.600 0.024 0.000 0.920 115 K CA 1.601 57.898 56.287 0.017 0.000 0.683 115 K CB -1.228 31.282 32.500 0.016 0.000 1.349 115 K HN 0.808 nan 8.250 nan 0.000 0.473 116 L N -1.871 119.366 121.223 0.024 0.000 4.993 116 L HA 0.094 4.434 4.340 0.001 0.000 0.513 116 L C 1.024 177.908 176.870 0.023 0.000 0.786 116 L CA 0.442 55.301 54.840 0.031 0.000 2.129 116 L CB -0.017 42.066 42.059 0.040 0.000 2.129 116 L HN 0.186 nan 8.230 nan 0.000 0.597 117 K N 1.276 121.685 120.400 0.016 0.000 2.678 117 K HA -0.069 4.252 4.320 0.001 0.000 0.194 117 K C -0.853 175.752 176.600 0.008 0.000 1.031 117 K CA 1.334 57.626 56.287 0.008 0.000 0.961 117 K CB -0.696 31.808 32.500 0.006 0.000 0.793 117 K HN 0.719 nan 8.250 nan 0.000 0.492 118 D N -2.248 118.160 120.400 0.013 0.000 2.654 118 D HA 0.421 5.062 4.640 0.001 0.000 0.231 118 D C -1.621 174.692 176.300 0.020 0.000 1.239 118 D CA -0.976 53.031 54.000 0.013 0.000 0.790 118 D CB 1.405 42.211 40.800 0.009 0.000 1.480 118 D HN -0.034 nan 8.370 nan 0.000 0.442 119 A N 1.178 124.010 122.820 0.019 0.000 2.330 119 A HA 0.660 4.981 4.320 0.001 0.000 0.313 119 A C 0.245 177.838 177.584 0.014 0.000 1.124 119 A CA -0.552 51.493 52.037 0.012 0.000 0.774 119 A CB 0.870 19.874 19.000 0.007 0.000 1.198 119 A HN 0.686 nan 8.150 nan 0.000 0.465 120 E N -0.063 120.143 120.200 0.009 0.000 3.811 120 E HA -0.282 4.069 4.350 0.001 0.000 0.301 120 E C 0.429 177.037 176.600 0.013 0.000 0.657 120 E CA 2.471 58.875 56.400 0.007 0.000 1.066 120 E CB -1.134 28.569 29.700 0.004 0.000 1.589 120 E HN 0.878 nan 8.360 nan 0.000 0.431 121 K N -1.524 118.893 120.400 0.030 0.000 3.301 121 K HA 0.334 4.655 4.320 0.001 0.000 0.170 121 K C -2.954 173.702 176.600 0.093 0.000 1.061 121 K CA -1.350 54.969 56.287 0.053 0.000 0.807 121 K CB 1.500 34.044 32.500 0.073 0.000 0.889 121 K HN -0.076 nan 8.250 nan 0.000 0.564 122 P HA 0.161 nan 4.420 nan 0.000 0.280 122 P C -0.448 176.850 177.300 -0.003 0.000 1.244 122 P CA -0.405 62.735 63.100 0.068 0.000 0.784 122 P CB 1.736 33.453 31.700 0.029 0.000 0.913 123 V N 4.398 124.307 119.914 -0.009 0.000 2.588 123 V HA 0.317 4.438 4.120 0.001 0.000 0.304 123 V C -0.217 175.647 176.094 -0.384 0.000 1.042 123 V CA -0.728 61.370 62.300 -0.336 0.000 0.877 123 V CB 1.960 33.365 31.823 -0.696 0.000 0.996 123 V HN 0.375 nan 8.190 nan 0.000 0.425 124 L N 5.147 126.063 121.223 -0.513 0.000 2.305 124 L HA 0.621 4.962 4.340 0.001 0.000 0.284 124 L C -0.933 175.541 176.870 -0.660 0.000 1.013 124 L CA -0.107 54.484 54.840 -0.415 0.000 0.819 124 L CB 1.053 42.928 42.059 -0.307 0.000 1.227 124 L HN 0.469 nan 8.230 nan 0.000 0.417 125 F N 5.114 124.940 119.950 -0.205 0.000 2.391 125 F HA 0.412 4.940 4.527 0.001 0.000 0.359 125 F C -0.011 175.835 175.800 0.077 0.000 1.122 125 F CA -0.163 57.755 58.000 -0.137 0.000 1.120 125 F CB 0.674 39.627 39.000 -0.078 0.000 1.142 125 F HN 0.273 nan 8.300 nan 0.000 0.483 126 F N 2.384 122.455 119.950 0.201 0.000 2.411 126 F HA 0.195 4.723 4.527 0.002 0.000 0.350 126 F C 0.768 176.676 175.800 0.181 0.000 1.114 126 F CA -0.969 57.120 58.000 0.148 0.000 1.135 126 F CB 0.814 39.879 39.000 0.108 0.000 1.120 126 F HN 0.417 nan 8.300 nan 0.000 0.495 127 E N 5.911 126.311 120.200 0.333 0.000 2.081 127 E HA 0.107 4.457 4.350 0.001 0.000 0.270 127 E C -0.004 176.728 176.600 0.220 0.000 1.180 127 E CA 0.084 56.628 56.400 0.240 0.000 0.926 127 E CB 0.341 30.136 29.700 0.159 0.000 1.035 127 E HN 0.639 nan 8.360 nan 0.000 0.418 128 R N 0.427 121.091 120.500 0.273 0.000 3.724 128 R HA -0.205 4.136 4.340 0.001 0.000 0.538 128 R C -0.373 176.085 176.300 0.262 0.000 0.241 128 R CA 1.115 57.389 56.100 0.291 0.000 1.673 128 R CB -1.187 29.265 30.300 0.253 0.000 1.001 128 R HN 0.721 nan 8.270 nan 0.000 0.567 129 S N -1.727 114.122 115.700 0.248 0.000 2.720 129 S HA 0.497 4.968 4.470 0.001 0.000 0.287 129 S C 0.904 175.480 174.600 -0.041 0.000 1.168 129 S CA -0.448 57.827 58.200 0.125 0.000 0.832 129 S CB 1.684 65.071 63.200 0.311 0.000 1.166 129 S HN 0.876 nan 8.310 nan 0.000 0.493 130 V N -1.065 118.645 119.914 -0.339 0.000 2.759 130 V HA -0.059 4.062 4.120 0.001 0.000 0.256 130 V C 1.753 177.746 176.094 -0.168 0.000 1.080 130 V CA 1.277 63.395 62.300 -0.304 0.000 1.101 130 V CB -1.863 29.660 31.823 -0.500 0.000 0.698 130 V HN 0.845 nan 8.190 nan 0.000 0.477 131 Y N 2.750 123.120 120.300 0.116 0.000 2.184 131 Y HA -0.095 4.456 4.550 0.002 0.000 0.290 131 Y C 3.107 178.987 175.900 -0.032 0.000 1.129 131 Y CA 1.454 59.576 58.100 0.037 0.000 1.144 131 Y CB -0.873 37.543 38.460 -0.074 0.000 0.995 131 Y HN 0.367 nan 8.280 nan 0.000 0.513 132 S N -0.095 115.724 115.700 0.199 0.000 2.382 132 S HA -0.211 4.260 4.470 0.001 0.000 0.228 132 S C 1.435 176.251 174.600 0.361 0.000 1.027 132 S CA 1.383 59.726 58.200 0.238 0.000 0.991 132 S CB -0.572 62.913 63.200 0.474 0.000 0.823 132 S HN 0.350 nan 8.310 nan 0.000 0.469 133 D N 1.672 122.251 120.400 0.298 0.000 2.133 133 D HA -0.158 4.483 4.640 0.001 0.000 0.192 133 D C 2.067 178.515 176.300 0.247 0.000 1.001 133 D CA 1.599 55.765 54.000 0.277 0.000 0.844 133 D CB -0.230 40.690 40.800 0.200 0.000 0.944 133 D HN 0.559 nan 8.370 nan 0.000 0.447 134 R N -1.265 119.277 120.500 0.071 0.000 2.074 134 R HA -0.006 4.335 4.340 0.001 0.000 0.218 134 R C 2.085 178.298 176.300 -0.146 0.000 1.137 134 R CA 0.453 56.494 56.100 -0.098 0.000 0.998 134 R CB -0.185 29.686 30.300 -0.716 0.000 0.895 134 R HN 0.197 nan 8.270 nan 0.000 0.442 135 Y N 0.049 120.342 120.300 -0.011 0.000 2.519 135 Y HA 0.063 4.614 4.550 0.002 0.000 0.287 135 Y C 1.812 177.612 175.900 -0.167 0.000 1.128 135 Y CA 0.029 58.068 58.100 -0.101 0.000 1.282 135 Y CB 0.449 38.710 38.460 -0.332 0.000 1.027 135 Y HN 0.096 nan 8.280 nan 0.000 0.551 136 I N -2.150 118.370 120.570 -0.084 0.000 2.900 136 I HA -0.052 4.119 4.170 0.001 0.000 0.251 136 I C 1.527 177.455 176.117 -0.316 0.000 1.102 136 I CA 1.013 62.127 61.300 -0.309 0.000 1.457 136 I CB -1.225 36.417 38.000 -0.597 0.000 1.285 136 I HN 0.076 nan 8.210 nan 0.000 0.459 137 F N 1.620 121.604 119.950 0.057 0.000 2.164 137 F HA 0.171 4.699 4.527 0.001 0.000 0.287 137 F C 2.745 178.569 175.800 0.039 0.000 1.086 137 F CA 1.191 59.245 58.000 0.090 0.000 1.249 137 F CB -1.001 38.087 39.000 0.145 0.000 1.059 137 F HN -0.056 nan 8.300 nan 0.000 0.490 138 A N -0.632 122.293 122.820 0.175 0.000 1.908 138 A HA -0.229 4.092 4.320 0.001 0.000 0.218 138 A C 2.321 179.827 177.584 -0.130 0.000 1.181 138 A CA 2.147 54.175 52.037 -0.015 0.000 0.627 138 A CB -1.326 17.490 19.000 -0.307 0.000 0.818 138 A HN 0.337 nan 8.150 nan 0.000 0.445 139 S N 0.000 115.624 115.700 -0.127 0.000 2.374 139 S HA -0.234 4.237 4.470 0.001 0.000 0.227 139 S C 2.125 176.556 174.600 -0.282 0.000 1.037 139 S CA 1.729 59.706 58.200 -0.371 0.000 1.024 139 S CB -0.602 62.577 63.200 -0.034 0.000 0.861 139 S HN 0.779 nan 8.310 nan 0.000 0.456 140 N N 0.625 119.252 118.700 -0.121 0.000 2.188 140 N HA -0.041 4.700 4.740 0.001 0.000 0.184 140 N C 1.923 177.413 175.510 -0.033 0.000 1.018 140 N CA 1.094 54.106 53.050 -0.063 0.000 0.858 140 N CB -0.297 38.176 38.487 -0.023 0.000 0.989 140 N HN 0.440 nan 8.380 nan 0.000 0.426 141 L N 0.087 121.310 121.223 0.002 0.000 2.131 141 L HA -0.165 4.176 4.340 0.001 0.000 0.210 141 L C 2.465 179.319 176.870 -0.028 0.000 1.092 141 L CA 0.988 55.845 54.840 0.028 0.000 0.759 141 L CB -0.563 41.549 42.059 0.089 0.000 0.903 141 L HN 0.252 nan 8.230 nan 0.000 0.435 142 Y N 1.054 121.173 120.300 -0.301 0.000 2.220 142 Y HA -0.202 4.349 4.550 0.002 0.000 0.291 142 Y C 2.295 178.027 175.900 -0.279 0.000 1.129 142 Y CA 1.457 59.327 58.100 -0.382 0.000 1.161 142 Y CB -0.154 37.734 38.460 -0.953 0.000 0.997 142 Y HN 0.166 nan 8.280 nan 0.000 0.522 143 E N -0.617 119.305 120.200 -0.463 0.000 2.338 143 E HA -0.088 4.263 4.350 0.001 0.000 0.197 143 E C 1.564 178.006 176.600 -0.263 0.000 1.007 143 E CA 1.050 57.191 56.400 -0.432 0.000 0.849 143 E CB -0.006 29.554 29.700 -0.233 0.000 0.774 143 E HN 0.351 nan 8.360 nan 0.000 0.506 144 S N 0.260 115.857 115.700 -0.171 0.000 2.577 144 S HA 0.053 4.524 4.470 0.001 0.000 0.219 144 S C -0.196 174.349 174.600 -0.092 0.000 0.962 144 S CA -0.127 58.020 58.200 -0.089 0.000 0.921 144 S CB 0.198 63.389 63.200 -0.016 0.000 0.789 144 S HN 0.230 nan 8.310 nan 0.000 0.497 145 E N -0.668 119.444 120.200 -0.146 0.000 2.416 145 E HA -0.206 4.144 4.350 0.001 0.000 0.249 145 E C -0.108 176.474 176.600 -0.030 0.000 1.124 145 E CA 0.362 56.703 56.400 -0.098 0.000 0.732 145 E CB -2.267 27.381 29.700 -0.086 0.000 1.286 145 E HN 0.572 nan 8.360 nan 0.000 0.394 146 C N -0.274 119.024 119.300 -0.003 0.000 2.912 146 C HA 0.288 4.749 4.460 0.001 0.000 0.274 146 C C 0.864 175.902 174.990 0.080 0.000 1.248 146 C CA 0.024 59.061 59.018 0.032 0.000 1.694 146 C CB -0.142 27.620 27.740 0.037 0.000 2.024 146 C HN 0.382 nan 8.230 nan 0.000 0.605 147 M N 2.037 121.710 119.600 0.121 0.000 2.393 147 M HA 0.312 4.793 4.480 0.001 0.000 0.299 147 M C -0.867 175.587 176.300 0.257 0.000 1.103 147 M CA -0.201 55.223 55.300 0.207 0.000 0.910 147 M CB 1.995 34.775 32.600 0.300 0.000 1.659 147 M HN 0.245 nan 8.290 nan 0.000 0.445 148 N N 1.132 119.956 118.700 0.207 0.000 2.413 148 N HA 0.190 4.931 4.740 0.001 0.000 0.266 148 N C 0.426 176.131 175.510 0.326 0.000 1.238 148 N CA -0.384 52.802 53.050 0.227 0.000 0.972 148 N CB 0.494 39.045 38.487 0.107 0.000 1.210 148 N HN 0.489 nan 8.380 nan 0.000 0.547 149 E N -0.256 120.138 120.200 0.323 0.000 2.108 149 E HA -0.224 4.127 4.350 0.001 0.000 0.203 149 E C 1.510 178.204 176.600 0.157 0.000 1.022 149 E CA 2.312 58.874 56.400 0.269 0.000 0.823 149 E CB -1.020 28.801 29.700 0.202 0.000 0.744 149 E HN 0.767 nan 8.360 nan 0.000 0.456 150 T N 1.339 115.952 114.554 0.099 0.000 2.701 150 T HA -0.129 4.222 4.350 0.001 0.000 0.263 150 T C 1.855 176.568 174.700 0.021 0.000 1.040 150 T CA 1.395 63.513 62.100 0.031 0.000 1.147 150 T CB -0.249 68.609 68.868 -0.016 0.000 0.865 150 T HN 0.249 nan 8.240 nan 0.000 0.426 151 E N 0.098 120.311 120.200 0.022 0.000 2.097 151 E HA -0.171 4.180 4.350 0.001 0.000 0.196 151 E C 1.913 178.725 176.600 0.352 0.000 1.000 151 E CA 1.140 57.563 56.400 0.038 0.000 0.804 151 E CB -0.160 29.594 29.700 0.091 0.000 0.740 151 E HN 0.636 nan 8.360 nan 0.000 0.454 152 W N 1.134 122.474 121.300 0.066 0.000 2.381 152 W HA -0.154 4.508 4.660 0.002 0.000 0.301 152 W C 1.710 178.251 176.519 0.036 0.000 1.205 152 W CA 1.451 58.780 57.345 -0.026 0.000 1.285 152 W CB -0.006 29.152 29.460 -0.503 0.000 1.133 152 W HN 0.037 nan 8.180 nan 0.000 0.521 153 T N 1.782 116.267 114.554 -0.115 0.000 2.746 153 T HA -0.205 4.146 4.350 0.001 0.000 0.267 153 T C 1.798 176.462 174.700 -0.061 0.000 1.039 153 T CA 1.894 63.889 62.100 -0.175 0.000 1.142 153 T CB -0.431 68.397 68.868 -0.068 0.000 0.866 153 T HN 0.123 nan 8.240 nan 0.000 0.444 154 I N -0.097 120.515 120.570 0.070 0.000 2.179 154 I HA -0.178 3.993 4.170 0.001 0.000 0.242 154 I C 2.264 178.562 176.117 0.301 0.000 1.088 154 I CA 1.473 62.874 61.300 0.169 0.000 1.357 154 I CB -0.374 37.722 38.000 0.160 0.000 1.051 154 I HN 0.221 nan 8.210 nan 0.000 0.409 155 Y N 1.738 122.220 120.300 0.302 0.000 2.114 155 Y HA -0.359 4.192 4.550 0.002 0.000 0.282 155 Y C 2.636 178.614 175.900 0.130 0.000 1.165 155 Y CA 1.931 60.185 58.100 0.258 0.000 1.148 155 Y CB -0.324 38.276 38.460 0.233 0.000 0.972 155 Y HN 0.192 nan 8.280 nan 0.000 0.504 156 Q N -0.367 119.350 119.800 -0.138 0.000 2.020 156 Q HA -0.228 4.113 4.340 0.001 0.000 0.202 156 Q C 2.047 177.988 176.000 -0.098 0.000 0.982 156 Q CA 1.637 57.271 55.803 -0.282 0.000 0.838 156 Q CB -0.402 28.024 28.738 -0.520 0.000 0.899 156 Q HN 0.498 nan 8.270 nan 0.000 0.423 157 D N -0.025 120.349 120.400 -0.042 0.000 2.126 157 D HA -0.230 4.411 4.640 0.001 0.000 0.190 157 D C 1.474 177.841 176.300 0.112 0.000 1.001 157 D CA 1.450 55.468 54.000 0.030 0.000 0.841 157 D CB -0.310 40.508 40.800 0.030 0.000 0.949 157 D HN 0.365 nan 8.370 nan 0.000 0.446 158 W N 0.778 122.050 121.300 -0.045 0.000 2.355 158 W HA -0.159 4.501 4.660 0.000 0.000 0.309 158 W C 2.579 179.105 176.519 0.012 0.000 1.206 158 W CA 2.132 59.469 57.345 -0.013 0.000 1.284 158 W CB -0.862 28.565 29.460 -0.054 0.000 1.145 158 W HN 0.156 nan 8.180 nan 0.000 0.502 159 H N 0.162 119.046 119.070 -0.310 0.000 2.321 159 H HA -0.174 4.383 4.556 0.001 0.000 0.300 159 H C 1.707 176.910 175.328 -0.207 0.000 1.087 159 H CA 2.323 58.089 56.048 -0.470 0.000 1.319 159 H CB -0.476 29.008 29.762 -0.463 0.000 1.379 159 H HN 0.083 nan 8.280 nan 0.000 0.501 160 D N -0.011 120.421 120.400 0.054 0.000 2.106 160 D HA -0.202 4.439 4.640 0.001 0.000 0.191 160 D C 2.067 178.371 176.300 0.007 0.000 0.997 160 D CA 1.187 55.226 54.000 0.065 0.000 0.834 160 D CB -0.823 39.993 40.800 0.026 0.000 0.956 160 D HN 0.457 nan 8.370 nan 0.000 0.448 161 W N 1.459 122.654 121.300 -0.176 0.000 2.315 161 W HA -0.235 4.426 4.660 0.002 0.000 0.323 161 W C 2.443 178.812 176.519 -0.251 0.000 1.233 161 W CA 1.638 58.870 57.345 -0.187 0.000 1.267 161 W CB -0.357 29.009 29.460 -0.156 0.000 1.160 161 W HN -0.142 nan 8.180 nan 0.000 0.474 162 M N 0.315 119.764 119.600 -0.252 0.000 2.089 162 M HA -0.298 4.182 4.480 0.001 0.000 0.257 162 M C 1.477 177.592 176.300 -0.309 0.000 1.071 162 M CA 2.292 57.356 55.300 -0.394 0.000 1.096 162 M CB -1.899 30.303 32.600 -0.664 0.000 1.330 162 M HN 0.193 nan 8.290 nan 0.000 0.403 163 N N -0.240 118.299 118.700 -0.269 0.000 2.457 163 N HA -0.091 4.649 4.740 0.001 0.000 0.180 163 N C 1.291 176.764 175.510 -0.062 0.000 1.050 163 N CA 0.515 53.509 53.050 -0.092 0.000 0.906 163 N CB -0.199 38.341 38.487 0.088 0.000 0.968 163 N HN 0.384 nan 8.380 nan 0.000 0.445 164 N N 0.007 118.590 118.700 -0.195 0.000 2.463 164 N HA -0.038 4.703 4.740 0.001 0.000 0.181 164 N C 1.153 176.401 175.510 -0.436 0.000 1.078 164 N CA 0.637 53.541 53.050 -0.243 0.000 0.902 164 N CB 0.310 38.661 38.487 -0.226 0.000 0.970 164 N HN 0.107 nan 8.380 nan 0.000 0.451 165 Q N -1.213 118.175 119.800 -0.687 0.000 2.391 165 Q HA 0.130 4.471 4.340 0.001 0.000 0.211 165 Q C 0.107 175.390 176.000 -1.196 0.000 0.908 165 Q CA 0.661 55.817 55.803 -1.078 0.000 0.920 165 Q CB 0.423 28.191 28.738 -1.618 0.000 1.056 165 Q HN 0.494 nan 8.270 nan 0.000 0.523 166 F N -1.764 118.028 119.950 -0.263 0.000 2.974 166 F HA 0.316 4.843 4.527 0.001 0.000 0.357 166 F C 1.730 177.446 175.800 -0.140 0.000 1.114 166 F CA -0.179 57.705 58.000 -0.192 0.000 1.099 166 F CB 0.213 39.088 39.000 -0.208 0.000 1.205 166 F HN 0.007 nan 8.300 nan 0.000 0.535 167 G N 1.333 110.133 108.800 0.001 0.000 2.469 167 G HA2 -0.311 3.650 3.960 0.001 0.000 0.219 167 G HA3 -0.311 3.650 3.960 0.001 0.000 0.219 167 G C 1.731 176.625 174.900 -0.010 0.000 1.150 167 G CA 1.458 46.580 45.100 0.037 0.000 0.763 167 G HN 0.373 nan 8.290 nan 0.000 0.561 168 Q N 0.894 120.667 119.800 -0.044 0.000 2.096 168 Q HA -0.106 4.235 4.340 0.001 0.000 0.204 168 Q C 2.397 178.374 176.000 -0.038 0.000 0.982 168 Q CA 2.179 57.942 55.803 -0.067 0.000 0.850 168 Q CB -1.167 27.531 28.738 -0.068 0.000 0.901 168 Q HN 0.379 nan 8.270 nan 0.000 0.422 169 S N 0.309 116.014 115.700 0.008 0.000 2.368 169 S HA 0.064 4.535 4.470 0.001 0.000 0.224 169 S C 1.898 176.531 174.600 0.055 0.000 1.029 169 S CA 0.813 59.034 58.200 0.034 0.000 0.988 169 S CB -0.063 63.179 63.200 0.070 0.000 0.838 169 S HN 0.457 nan 8.310 nan 0.000 0.462 170 L N 1.093 122.356 121.223 0.066 0.000 2.607 170 L HA 0.266 4.607 4.340 0.001 0.000 0.228 170 L C 0.555 177.538 176.870 0.189 0.000 1.123 170 L CA -0.026 54.894 54.840 0.133 0.000 0.890 170 L CB -0.160 41.920 42.059 0.035 0.000 1.103 170 L HN 0.245 nan 8.230 nan 0.000 0.468 171 E N 1.588 121.826 120.200 0.065 0.000 2.608 171 E HA 0.010 4.361 4.350 0.001 0.000 0.259 171 E C -0.400 176.288 176.600 0.147 0.000 0.951 171 E CA 0.171 56.554 56.400 -0.028 0.000 0.945 171 E CB 0.678 30.158 29.700 -0.367 0.000 0.916 171 E HN 0.250 nan 8.360 nan 0.000 0.477 172 L N 3.858 125.324 121.223 0.406 0.000 2.326 172 L HA 0.083 4.424 4.340 0.001 0.000 0.278 172 L C 1.120 178.126 176.870 0.226 0.000 1.092 172 L CA -0.345 54.688 54.840 0.322 0.000 0.810 172 L CB 0.800 43.100 42.059 0.403 0.000 1.153 172 L HN 0.576 nan 8.230 nan 0.000 0.439 173 D N 1.788 122.226 120.400 0.064 0.000 2.271 173 D HA 0.121 4.762 4.640 0.001 0.000 0.206 173 D C 0.692 177.003 176.300 0.019 0.000 0.967 173 D CA 0.560 54.567 54.000 0.010 0.000 0.867 173 D CB 0.978 41.724 40.800 -0.089 0.000 0.960 173 D HN 0.682 nan 8.370 nan 0.000 0.509 174 G N 0.036 108.868 108.800 0.053 0.000 2.692 174 G HA2 0.599 4.560 3.960 0.001 0.000 0.291 174 G HA3 0.599 4.560 3.960 0.001 0.000 0.291 174 G C -1.594 173.426 174.900 0.200 0.000 1.423 174 G CA -0.612 44.592 45.100 0.173 0.000 0.843 174 G HN -0.022 nan 8.290 nan 0.000 0.486 175 I N 0.504 121.201 120.570 0.211 0.000 2.498 175 I HA 0.410 4.581 4.170 0.001 0.000 0.290 175 I C -0.602 175.543 176.117 0.046 0.000 1.032 175 I CA -0.675 60.684 61.300 0.099 0.000 1.073 175 I CB 2.350 40.300 38.000 -0.084 0.000 1.251 175 I HN 0.224 nan 8.210 nan 0.000 0.426 176 I N 6.246 126.872 120.570 0.093 0.000 2.321 176 I HA 0.190 4.361 4.170 0.001 0.000 0.291 176 I C -0.985 175.157 176.117 0.041 0.000 0.998 176 I CA -0.679 60.623 61.300 0.004 0.000 1.227 176 I CB 0.881 38.939 38.000 0.097 0.000 1.368 176 I HN 0.430 nan 8.210 nan 0.000 0.466 177 Y N 7.872 128.062 120.300 -0.183 0.000 2.367 177 Y HA 0.445 4.996 4.550 0.002 0.000 0.342 177 Y C -0.726 175.070 175.900 -0.173 0.000 0.979 177 Y CA -1.348 56.664 58.100 -0.147 0.000 1.161 177 Y CB 0.762 39.118 38.460 -0.173 0.000 1.155 177 Y HN 0.353 nan 8.280 nan 0.000 0.503 178 L N 7.292 128.429 121.223 -0.143 0.000 2.268 178 L HA 0.314 4.655 4.340 0.001 0.000 0.289 178 L C 0.035 176.607 176.870 -0.496 0.000 1.064 178 L CA -0.199 54.449 54.840 -0.320 0.000 0.824 178 L CB 0.731 42.691 42.059 -0.164 0.000 1.202 178 L HN 0.570 nan 8.230 nan 0.000 0.433 179 Q N 3.289 122.686 119.800 -0.671 0.000 2.360 179 Q HA 0.621 4.962 4.340 0.001 0.000 0.254 179 Q C -0.904 174.923 176.000 -0.288 0.000 0.975 179 Q CA -0.379 55.019 55.803 -0.675 0.000 0.912 179 Q CB 1.494 29.782 28.738 -0.751 0.000 1.212 179 Q HN 0.768 nan 8.270 nan 0.000 0.452 180 A N 2.654 125.386 122.820 -0.145 0.000 2.479 180 A HA 0.692 5.012 4.320 0.001 0.000 0.296 180 A C -0.334 177.187 177.584 -0.104 0.000 1.121 180 A CA -0.657 51.320 52.037 -0.101 0.000 0.743 180 A CB 1.396 20.353 19.000 -0.072 0.000 1.323 180 A HN 0.763 nan 8.150 nan 0.000 0.415 181 T N -0.740 113.718 114.554 -0.161 0.000 2.899 181 T HA 0.406 4.757 4.350 0.001 0.000 0.295 181 T C -1.899 172.623 174.700 -0.297 0.000 1.033 181 T CA -1.079 60.846 62.100 -0.292 0.000 1.084 181 T CB 0.637 69.390 68.868 -0.192 0.000 0.979 181 T HN 0.264 nan 8.240 nan 0.000 0.532 182 P HA -0.134 nan 4.420 nan 0.000 0.216 182 P C 1.369 178.548 177.300 -0.202 0.000 1.154 182 P CA 1.299 64.251 63.100 -0.245 0.000 0.865 182 P CB 0.077 31.643 31.700 -0.223 0.000 0.789 183 E N -1.311 118.752 120.200 -0.228 0.000 2.106 183 E HA -0.111 4.239 4.350 0.001 0.000 0.192 183 E C 1.944 178.307 176.600 -0.396 0.000 0.984 183 E CA 1.362 57.554 56.400 -0.347 0.000 0.806 183 E CB -0.635 28.893 29.700 -0.287 0.000 0.750 183 E HN 0.233 nan 8.360 nan 0.000 0.458 184 T N 0.614 115.059 114.554 -0.181 0.000 2.635 184 T HA -0.225 4.126 4.350 0.001 0.000 0.267 184 T C 2.091 176.771 174.700 -0.032 0.000 1.040 184 T CA 1.332 63.396 62.100 -0.060 0.000 1.156 184 T CB -0.483 68.362 68.868 -0.039 0.000 0.863 184 T HN 0.314 nan 8.240 nan 0.000 0.430 185 C N 0.741 120.008 119.300 -0.055 0.000 2.429 185 C HA 0.036 4.497 4.460 0.001 0.000 0.277 185 C C 2.637 177.637 174.990 0.018 0.000 1.262 185 C CA 0.188 59.208 59.018 0.003 0.000 1.733 185 C CB -1.385 26.352 27.740 -0.006 0.000 2.010 185 C HN 0.489 nan 8.230 nan 0.000 0.483 186 L N 0.432 121.617 121.223 -0.064 0.000 2.017 186 L HA -0.170 4.171 4.340 0.001 0.000 0.208 186 L C 2.432 179.343 176.870 0.068 0.000 1.073 186 L CA 2.037 56.856 54.840 -0.034 0.000 0.745 186 L CB -0.930 41.047 42.059 -0.136 0.000 0.894 186 L HN 0.476 nan 8.230 nan 0.000 0.432 187 H N -1.207 117.896 119.070 0.056 0.000 2.353 187 H HA -0.085 4.472 4.556 0.001 0.000 0.300 187 H C 2.287 177.696 175.328 0.136 0.000 1.090 187 H CA 1.259 57.354 56.048 0.078 0.000 1.327 187 H CB 0.008 29.792 29.762 0.037 0.000 1.383 187 H HN 0.283 nan 8.280 nan 0.000 0.508 188 R N 0.337 120.968 120.500 0.218 0.000 2.115 188 R HA -0.085 4.256 4.340 0.001 0.000 0.230 188 R C 2.194 178.587 176.300 0.156 0.000 1.111 188 R CA 1.004 57.208 56.100 0.173 0.000 0.976 188 R CB -0.118 30.271 30.300 0.149 0.000 0.870 188 R HN 0.334 nan 8.270 nan 0.000 0.445 189 I N -0.473 120.193 120.570 0.160 0.000 2.179 189 I HA -0.342 3.829 4.170 0.001 0.000 0.242 189 I C 2.137 178.349 176.117 0.159 0.000 1.088 189 I CA 1.433 62.821 61.300 0.147 0.000 1.357 189 I CB -0.290 37.799 38.000 0.148 0.000 1.051 189 I HN 0.151 nan 8.210 nan 0.000 0.409 190 Y N 1.278 121.624 120.300 0.076 0.000 2.128 190 Y HA -0.264 4.286 4.550 0.001 0.000 0.284 190 Y C 2.368 178.296 175.900 0.047 0.000 1.154 190 Y CA 1.675 59.812 58.100 0.063 0.000 1.149 190 Y CB -0.061 38.450 38.460 0.085 0.000 0.976 190 Y HN 0.021 nan 8.280 nan 0.000 0.505 191 L N -0.246 121.067 121.223 0.149 0.000 2.046 191 L HA -0.223 4.118 4.340 0.001 0.000 0.208 191 L C 2.566 179.435 176.870 -0.003 0.000 1.077 191 L CA 1.766 56.641 54.840 0.059 0.000 0.747 191 L CB -0.594 41.531 42.059 0.109 0.000 0.896 191 L HN 0.153 nan 8.230 nan 0.000 0.432 192 R N 0.684 121.196 120.500 0.021 0.000 2.152 192 R HA -0.112 4.229 4.340 0.001 0.000 0.232 192 R C 1.473 177.753 176.300 -0.032 0.000 1.117 192 R CA 1.326 57.430 56.100 0.006 0.000 0.981 192 R CB -0.208 30.112 30.300 0.034 0.000 0.870 192 R HN 0.390 nan 8.270 nan 0.000 0.451 193 G N 0.262 109.018 108.800 -0.073 0.000 2.159 193 G HA2 -0.333 3.627 3.960 0.001 0.000 0.256 193 G HA3 -0.333 3.627 3.960 0.001 0.000 0.256 193 G C -0.385 174.458 174.900 -0.095 0.000 0.977 193 G CA 0.290 45.317 45.100 -0.123 0.000 0.652 193 G HN 0.391 nan 8.290 nan 0.000 0.531 194 R N 0.782 121.245 120.500 -0.061 0.000 2.404 194 R HA 0.194 4.534 4.340 0.001 0.000 0.315 194 R C 1.434 177.673 176.300 -0.102 0.000 1.032 194 R CA -0.012 56.047 56.100 -0.067 0.000 0.992 194 R CB 0.200 30.479 30.300 -0.036 0.000 0.959 194 R HN 0.309 nan 8.270 nan 0.000 0.428 195 N N 2.492 121.119 118.700 -0.121 0.000 2.205 195 N HA -0.171 4.570 4.740 0.001 0.000 0.186 195 N C 0.566 175.976 175.510 -0.168 0.000 1.015 195 N CA 1.134 54.108 53.050 -0.127 0.000 0.862 195 N CB 0.255 38.676 38.487 -0.111 0.000 0.986 195 N HN 0.568 nan 8.380 nan 0.000 0.429 196 E N 0.882 120.913 120.200 -0.281 0.000 2.482 196 E HA -0.052 4.299 4.350 0.001 0.000 0.196 196 E C 0.769 177.190 176.600 -0.298 0.000 1.047 196 E CA 0.454 56.582 56.400 -0.453 0.000 0.869 196 E CB 0.047 29.081 29.700 -1.109 0.000 0.836 196 E HN 0.517 nan 8.360 nan 0.000 0.520 197 E N 0.194 120.302 120.200 -0.154 0.000 2.481 197 E HA 0.005 4.356 4.350 0.001 0.000 0.198 197 E C 1.355 177.956 176.600 0.002 0.000 1.027 197 E CA -0.121 56.256 56.400 -0.038 0.000 0.900 197 E CB 0.398 30.110 29.700 0.020 0.000 0.993 197 E HN 0.043 nan 8.360 nan 0.000 0.482 198 Q N -0.610 119.180 119.800 -0.016 0.000 2.436 198 Q HA -0.008 4.332 4.340 0.001 0.000 0.209 198 Q C 1.713 177.742 176.000 0.049 0.000 0.965 198 Q CA 0.760 56.589 55.803 0.043 0.000 0.910 198 Q CB 0.158 28.911 28.738 0.025 0.000 0.980 198 Q HN 0.250 nan 8.270 nan 0.000 0.491 199 G N -0.091 108.714 108.800 0.008 0.000 3.088 199 G HA2 0.157 4.117 3.960 0.001 0.000 0.217 199 G HA3 0.157 4.117 3.960 0.001 0.000 0.217 199 G C 0.474 175.375 174.900 0.002 0.000 1.159 199 G CA -0.396 44.707 45.100 0.005 0.000 0.760 199 G HN 0.193 nan 8.290 nan 0.000 0.550 200 I N 3.257 123.837 120.570 0.017 0.000 2.664 200 I HA 0.103 4.274 4.170 0.001 0.000 0.284 200 I C -1.522 174.633 176.117 0.063 0.000 1.154 200 I CA -1.264 60.051 61.300 0.025 0.000 1.402 200 I CB 0.869 38.922 38.000 0.089 0.000 1.395 200 I HN 0.040 nan 8.210 nan 0.000 0.545 201 P HA 0.055 nan 4.420 nan 0.000 0.281 201 P C 0.432 177.795 177.300 0.105 0.000 1.249 201 P CA -0.602 62.540 63.100 0.070 0.000 0.810 201 P CB 1.380 33.114 31.700 0.057 0.000 1.008 202 L N 1.633 122.889 121.223 0.056 0.000 2.131 202 L HA -0.115 4.225 4.340 0.001 0.000 0.210 202 L C 2.226 179.111 176.870 0.026 0.000 1.092 202 L CA 1.809 56.664 54.840 0.026 0.000 0.759 202 L CB -1.292 40.761 42.059 -0.009 0.000 0.903 202 L HN 0.514 nan 8.230 nan 0.000 0.435 203 E N -1.651 118.579 120.200 0.050 0.000 2.118 203 E HA -0.309 4.042 4.350 0.001 0.000 0.195 203 E C 2.132 178.754 176.600 0.036 0.000 0.992 203 E CA 1.424 57.851 56.400 0.046 0.000 0.804 203 E CB -0.280 29.460 29.700 0.066 0.000 0.741 203 E HN 0.658 nan 8.360 nan 0.000 0.458 204 Y N 0.968 121.245 120.300 -0.039 0.000 2.200 204 Y HA -0.161 4.390 4.550 0.001 0.000 0.290 204 Y C 1.918 177.776 175.900 -0.070 0.000 1.137 204 Y CA 1.480 59.555 58.100 -0.041 0.000 1.163 204 Y CB -0.268 38.193 38.460 0.001 0.000 0.988 204 Y HN -0.010 nan 8.280 nan 0.000 0.518 205 L N 0.074 121.227 121.223 -0.117 0.000 2.093 205 L HA -0.188 4.153 4.340 0.001 0.000 0.208 205 L C 2.331 179.047 176.870 -0.256 0.000 1.085 205 L CA 1.649 56.366 54.840 -0.204 0.000 0.755 205 L CB -0.534 41.491 42.059 -0.056 0.000 0.904 205 L HN 0.269 nan 8.230 nan 0.000 0.435 206 E N 0.228 120.270 120.200 -0.264 0.000 2.077 206 E HA -0.239 4.112 4.350 0.001 0.000 0.193 206 E C 2.184 178.122 176.600 -1.103 0.000 0.989 206 E CA 1.218 57.352 56.400 -0.443 0.000 0.800 206 E CB 0.023 29.593 29.700 -0.217 0.000 0.746 206 E HN 0.409 nan 8.360 nan 0.000 0.452 207 K N 0.549 120.453 120.400 -0.826 0.000 2.026 207 K HA -0.111 4.209 4.320 0.001 0.000 0.208 207 K C 2.186 178.498 176.600 -0.480 0.000 1.048 207 K CA 1.057 56.903 56.287 -0.735 0.000 0.929 207 K CB -0.133 32.194 32.500 -0.289 0.000 0.713 207 K HN 0.093 nan 8.250 nan 0.000 0.439 208 L N -0.094 120.876 121.223 -0.422 0.000 2.131 208 L HA -0.201 4.140 4.340 0.001 0.000 0.210 208 L C 2.534 179.406 176.870 0.004 0.000 1.092 208 L CA 1.255 55.947 54.840 -0.247 0.000 0.759 208 L CB -0.614 41.233 42.059 -0.355 0.000 0.903 208 L HN 0.309 nan 8.230 nan 0.000 0.435 209 H N -0.091 118.863 119.070 -0.194 0.000 2.290 209 H HA -0.217 4.340 4.556 0.001 0.000 0.298 209 H C 2.193 177.596 175.328 0.125 0.000 1.087 209 H CA 2.171 58.192 56.048 -0.045 0.000 1.291 209 H CB -0.329 29.380 29.762 -0.089 0.000 1.369 209 H HN 0.301 nan 8.280 nan 0.000 0.492 210 Y N 0.647 120.992 120.300 0.075 0.000 2.114 210 Y HA -0.257 4.294 4.550 0.001 0.000 0.282 210 Y C 2.694 178.604 175.900 0.018 0.000 1.165 210 Y CA 1.045 59.165 58.100 0.033 0.000 1.148 210 Y CB -0.246 38.245 38.460 0.052 0.000 0.972 210 Y HN 0.131 nan 8.280 nan 0.000 0.504 211 K N -0.383 120.111 120.400 0.156 0.000 2.063 211 K HA -0.214 4.107 4.320 0.001 0.000 0.208 211 K C 1.714 178.349 176.600 0.059 0.000 1.048 211 K CA 2.010 58.343 56.287 0.076 0.000 0.928 211 K CB -0.360 32.125 32.500 -0.025 0.000 0.713 211 K HN 0.440 nan 8.250 nan 0.000 0.442 212 H N 0.615 119.669 119.070 -0.027 0.000 2.357 212 H HA -0.043 4.514 4.556 0.001 0.000 0.301 212 H C 2.080 177.241 175.328 -0.278 0.000 1.082 212 H CA 1.199 57.173 56.048 -0.123 0.000 1.342 212 H CB 0.151 29.839 29.762 -0.123 0.000 1.389 212 H HN 0.161 nan 8.280 nan 0.000 0.511 213 E N -0.101 120.072 120.200 -0.045 0.000 2.051 213 E HA -0.162 4.189 4.350 0.001 0.000 0.192 213 E C 2.424 179.047 176.600 0.037 0.000 0.991 213 E CA 1.121 57.491 56.400 -0.050 0.000 0.799 213 E CB -0.401 29.307 29.700 0.014 0.000 0.748 213 E HN 0.316 nan 8.360 nan 0.000 0.449 214 S N -0.024 115.762 115.700 0.144 0.000 2.382 214 S HA -0.151 4.320 4.470 0.001 0.000 0.228 214 S C 1.640 176.334 174.600 0.156 0.000 1.027 214 S CA 1.229 59.538 58.200 0.183 0.000 0.991 214 S CB -0.208 63.078 63.200 0.144 0.000 0.823 214 S HN 0.442 nan 8.310 nan 0.000 0.469 215 W N 1.295 122.522 121.300 -0.121 0.000 2.481 215 W HA 0.279 4.940 4.660 0.002 0.000 0.293 215 W C 1.563 177.961 176.519 -0.201 0.000 1.201 215 W CA 0.842 58.084 57.345 -0.170 0.000 1.328 215 W CB -0.476 28.856 29.460 -0.213 0.000 1.112 215 W HN 0.306 nan 8.180 nan 0.000 0.546 216 L N -0.459 120.514 121.223 -0.417 0.000 2.500 216 L HA 0.070 4.411 4.340 0.001 0.000 0.219 216 L C 2.024 178.656 176.870 -0.396 0.000 1.057 216 L CA 0.043 54.476 54.840 -0.679 0.000 0.854 216 L CB -0.559 40.865 42.059 -1.059 0.000 1.078 216 L HN -0.025 nan 8.230 nan 0.000 0.480 217 L N -1.057 119.978 121.223 -0.313 0.000 2.189 217 L HA 0.052 4.393 4.340 0.001 0.000 0.199 217 L C 2.526 179.213 176.870 -0.305 0.000 1.074 217 L CA 1.611 56.281 54.840 -0.284 0.000 0.783 217 L CB -0.399 41.456 42.059 -0.341 0.000 0.955 217 L HN 0.158 nan 8.230 nan 0.000 0.460 218 H N 0.441 119.490 119.070 -0.035 0.000 2.525 218 H HA 0.217 4.774 4.556 0.001 0.000 0.275 218 H C 0.327 175.642 175.328 -0.022 0.000 0.984 218 H CA 0.495 56.532 56.048 -0.018 0.000 1.264 218 H CB 0.136 29.895 29.762 -0.004 0.000 1.432 218 H HN 0.256 nan 8.280 nan 0.000 0.549 219 R N 0.359 120.892 120.500 0.056 0.000 3.525 219 R HA -0.148 4.193 4.340 0.001 0.000 0.276 219 R C 0.773 177.115 176.300 0.069 0.000 1.116 219 R CA 0.883 57.007 56.100 0.039 0.000 0.745 219 R CB -2.600 27.692 30.300 -0.012 0.000 1.185 219 R HN 0.497 nan 8.270 nan 0.000 0.454 220 T N -2.733 111.877 114.554 0.095 0.000 3.065 220 T HA 0.167 4.517 4.350 0.001 0.000 0.252 220 T C 0.826 175.554 174.700 0.047 0.000 1.099 220 T CA -0.155 61.981 62.100 0.061 0.000 1.063 220 T CB 0.418 69.314 68.868 0.047 0.000 0.948 220 T HN 0.311 nan 8.240 nan 0.000 0.506 221 L N 3.598 124.861 121.223 0.066 0.000 2.315 221 L HA 0.352 4.693 4.340 0.001 0.000 0.283 221 L C 0.173 177.010 176.870 -0.055 0.000 1.089 221 L CA -0.830 54.017 54.840 0.012 0.000 0.833 221 L CB 0.480 42.547 42.059 0.013 0.000 1.170 221 L HN 0.095 nan 8.230 nan 0.000 0.442 222 K N 3.662 124.017 120.400 -0.075 0.000 2.234 222 K HA 0.400 4.721 4.320 0.001 0.000 0.282 222 K C -0.464 175.995 176.600 -0.233 0.000 1.039 222 K CA -0.382 55.842 56.287 -0.105 0.000 0.928 222 K CB 1.323 33.799 32.500 -0.040 0.000 1.039 222 K HN 0.632 nan 8.250 nan 0.000 0.470 223 T N -0.903 113.472 114.554 -0.300 0.000 2.927 223 T HA 0.254 4.605 4.350 0.001 0.000 0.286 223 T C 0.509 175.149 174.700 -0.100 0.000 1.040 223 T CA -0.757 61.090 62.100 -0.422 0.000 1.010 223 T CB 1.063 69.537 68.868 -0.655 0.000 1.177 223 T HN 0.495 nan 8.240 nan 0.000 0.546 224 N N -0.868 117.833 118.700 0.002 0.000 2.515 224 N HA 0.238 4.979 4.740 0.001 0.000 0.191 224 N C -1.149 174.001 175.510 -0.599 0.000 1.182 224 N CA 0.019 52.877 53.050 -0.321 0.000 0.879 224 N CB -0.405 37.788 38.487 -0.490 0.000 0.984 224 N HN 0.529 nan 8.380 nan 0.000 0.453 225 F N -0.470 119.498 119.950 0.029 0.000 2.691 225 F HA 0.309 4.836 4.527 0.001 0.000 0.371 225 F C 0.504 176.266 175.800 -0.063 0.000 1.159 225 F CA -1.181 56.848 58.000 0.050 0.000 1.174 225 F CB 0.995 40.041 39.000 0.076 0.000 1.419 225 F HN -0.063 nan 8.300 nan 0.000 0.514 226 D N 0.901 121.369 120.400 0.113 0.000 2.310 226 D HA -0.231 4.410 4.640 0.001 0.000 0.212 226 D C 1.917 178.261 176.300 0.073 0.000 0.965 226 D CA 1.185 55.218 54.000 0.054 0.000 0.879 226 D CB -0.122 40.706 40.800 0.047 0.000 0.921 226 D HN 0.694 nan 8.370 nan 0.000 0.510 227 Y N 0.684 121.024 120.300 0.066 0.000 2.421 227 Y HA 0.016 4.566 4.550 0.001 0.000 0.292 227 Y C 1.926 177.843 175.900 0.028 0.000 1.136 227 Y CA 0.481 58.610 58.100 0.048 0.000 1.255 227 Y CB -0.633 37.866 38.460 0.065 0.000 0.991 227 Y HN -0.139 nan 8.280 nan 0.000 0.552 228 L N 0.639 121.434 121.223 -0.714 0.000 2.551 228 L HA -0.101 4.239 4.340 0.001 0.000 0.228 228 L C 2.212 178.955 176.870 -0.212 0.000 1.153 228 L CA 0.594 55.083 54.840 -0.584 0.000 0.851 228 L CB -0.419 41.308 42.059 -0.553 0.000 0.959 228 L HN 0.359 nan 8.230 nan 0.000 0.451 229 Q N -0.246 119.483 119.800 -0.119 0.000 2.311 229 Q HA -0.111 4.230 4.340 0.001 0.000 0.203 229 Q C 1.570 177.551 176.000 -0.033 0.000 0.954 229 Q CA 0.892 56.664 55.803 -0.051 0.000 0.885 229 Q CB 0.366 29.091 28.738 -0.021 0.000 0.963 229 Q HN 0.508 nan 8.270 nan 0.000 0.471 230 E N -0.020 120.168 120.200 -0.019 0.000 2.251 230 E HA 0.038 4.389 4.350 0.001 0.000 0.194 230 E C 0.481 177.089 176.600 0.013 0.000 0.964 230 E CA 0.058 56.466 56.400 0.013 0.000 0.868 230 E CB 0.428 30.157 29.700 0.049 0.000 0.828 230 E HN 0.030 nan 8.360 nan 0.000 0.481 231 V N 5.012 124.924 119.914 -0.005 0.000 2.583 231 V HA -0.059 4.062 4.120 0.001 0.000 0.302 231 V C -2.124 173.983 176.094 0.022 0.000 1.033 231 V CA -0.490 61.820 62.300 0.017 0.000 1.194 231 V CB -0.710 31.091 31.823 -0.037 0.000 0.879 231 V HN 0.021 nan 8.190 nan 0.000 0.482 232 P HA 0.378 nan 4.420 nan 0.000 0.269 232 P C -0.468 176.962 177.300 0.216 0.000 1.215 232 P CA -0.014 63.191 63.100 0.174 0.000 0.780 232 P CB 0.526 32.373 31.700 0.246 0.000 0.898 233 I N 2.127 122.753 120.570 0.093 0.000 2.500 233 I HA 0.229 4.400 4.170 0.001 0.000 0.286 233 I C -0.772 175.152 176.117 -0.322 0.000 1.063 233 I CA -0.932 60.300 61.300 -0.114 0.000 1.062 233 I CB 1.848 39.747 38.000 -0.168 0.000 1.223 233 I HN 0.125 nan 8.210 nan 0.000 0.435 234 L N 6.640 127.446 121.223 -0.696 0.000 2.257 234 L HA 0.488 4.829 4.340 0.001 0.000 0.290 234 L C -0.150 176.520 176.870 -0.333 0.000 1.044 234 L CA 0.502 54.922 54.840 -0.699 0.000 0.810 234 L CB 1.206 42.536 42.059 -1.215 0.000 1.193 234 L HN 0.503 nan 8.230 nan 0.000 0.425 235 T N 6.837 121.261 114.554 -0.218 0.000 2.744 235 T HA 0.525 4.875 4.350 0.001 0.000 0.291 235 T C -0.203 174.358 174.700 -0.230 0.000 0.957 235 T CA -0.197 61.799 62.100 -0.173 0.000 1.002 235 T CB 0.368 69.178 68.868 -0.097 0.000 0.919 235 T HN 0.407 nan 8.240 nan 0.000 0.468 236 L N 3.241 124.285 121.223 -0.299 0.000 2.333 236 L HA 0.416 4.757 4.340 0.001 0.000 0.280 236 L C 0.356 177.037 176.870 -0.315 0.000 1.004 236 L CA -0.999 53.675 54.840 -0.276 0.000 0.820 236 L CB 1.496 43.380 42.059 -0.291 0.000 1.247 236 L HN 0.568 nan 8.230 nan 0.000 0.416 237 D N 3.276 123.527 120.400 -0.248 0.000 2.338 237 D HA 0.103 4.744 4.640 0.001 0.000 0.255 237 D C 0.474 176.609 176.300 -0.275 0.000 1.237 237 D CA -0.107 53.749 54.000 -0.239 0.000 0.883 237 D CB 1.708 42.404 40.800 -0.173 0.000 1.087 237 D HN 0.375 nan 8.370 nan 0.000 0.485 238 V N 1.832 121.559 119.914 -0.312 0.000 3.121 238 V HA 0.211 4.332 4.120 0.001 0.000 0.344 238 V C 1.295 177.175 176.094 -0.357 0.000 1.390 238 V CA -0.549 61.477 62.300 -0.457 0.000 1.177 238 V CB -0.044 31.504 31.823 -0.458 0.000 1.163 238 V HN 0.366 nan 8.190 nan 0.000 0.484 239 N N 1.746 120.309 118.700 -0.228 0.000 2.188 239 N HA -0.056 4.685 4.740 0.001 0.000 0.184 239 N C 0.787 176.224 175.510 -0.123 0.000 1.018 239 N CA 0.949 53.915 53.050 -0.141 0.000 0.858 239 N CB 0.239 38.663 38.487 -0.105 0.000 0.989 239 N HN 0.726 nan 8.380 nan 0.000 0.426 240 E N 0.913 121.018 120.200 -0.159 0.000 2.369 240 E HA 0.019 4.369 4.350 0.001 0.000 0.255 240 E C -0.308 176.213 176.600 -0.130 0.000 1.172 240 E CA -0.565 55.766 56.400 -0.115 0.000 0.932 240 E CB 0.576 30.214 29.700 -0.104 0.000 1.040 240 E HN 0.022 nan 8.360 nan 0.000 0.454 241 D N 0.609 120.990 120.400 -0.031 0.000 2.487 241 D HA -0.080 4.561 4.640 0.001 0.000 0.243 241 D C 0.307 176.646 176.300 0.066 0.000 1.154 241 D CA 0.399 54.432 54.000 0.054 0.000 0.876 241 D CB 0.345 41.195 40.800 0.082 0.000 1.161 241 D HN 0.341 nan 8.370 nan 0.000 0.478 242 F N 2.936 122.940 119.950 0.090 0.000 2.192 242 F HA -0.240 4.288 4.527 0.001 0.000 0.301 242 F C 2.441 178.372 175.800 0.218 0.000 1.079 242 F CA 1.575 59.660 58.000 0.141 0.000 1.303 242 F CB -0.192 38.889 39.000 0.134 0.000 1.024 242 F HN 0.527 nan 8.300 nan 0.000 0.494 243 K N -0.169 120.444 120.400 0.355 0.000 2.209 243 K HA -0.172 4.149 4.320 0.001 0.000 0.204 243 K C 0.811 177.587 176.600 0.294 0.000 1.048 243 K CA 1.969 58.458 56.287 0.335 0.000 0.940 243 K CB -0.380 32.239 32.500 0.199 0.000 0.729 243 K HN 0.189 nan 8.250 nan 0.000 0.451 244 D N 0.233 120.732 120.400 0.164 0.000 2.339 244 D HA 0.031 4.672 4.640 0.001 0.000 0.217 244 D C 1.027 177.330 176.300 0.005 0.000 1.050 244 D CA 0.394 54.433 54.000 0.065 0.000 0.856 244 D CB 0.567 41.387 40.800 0.032 0.000 0.922 244 D HN 0.194 nan 8.370 nan 0.000 0.518 245 K N -0.159 120.268 120.400 0.046 0.000 2.511 245 K HA 0.036 4.357 4.320 0.001 0.000 0.209 245 K C 1.765 178.375 176.600 0.015 0.000 1.301 245 K CA -0.028 56.253 56.287 -0.010 0.000 0.967 245 K CB -0.055 32.415 32.500 -0.051 0.000 1.109 245 K HN 0.230 nan 8.250 nan 0.000 0.561 246 Y N 1.444 121.829 120.300 0.140 0.000 2.315 246 Y HA -0.040 4.511 4.550 0.001 0.000 0.288 246 Y C 1.638 177.619 175.900 0.135 0.000 1.154 246 Y CA 1.207 59.425 58.100 0.196 0.000 1.229 246 Y CB -0.495 38.086 38.460 0.202 0.000 0.980 246 Y HN -0.004 nan 8.280 nan 0.000 0.540 247 E N 0.894 120.750 120.200 -0.573 0.000 2.015 247 E HA -0.198 4.152 4.350 0.001 0.000 0.191 247 E C 2.520 179.066 176.600 -0.089 0.000 0.991 247 E CA 1.683 57.879 56.400 -0.339 0.000 0.802 247 E CB -0.272 29.166 29.700 -0.437 0.000 0.759 247 E HN 0.650 nan 8.360 nan 0.000 0.447 248 S N 1.107 116.758 115.700 -0.082 0.000 2.374 248 S HA -0.198 4.273 4.470 0.001 0.000 0.227 248 S C 2.055 176.684 174.600 0.048 0.000 1.037 248 S CA 0.953 59.144 58.200 -0.016 0.000 1.024 248 S CB -0.360 62.822 63.200 -0.030 0.000 0.861 248 S HN 0.045 nan 8.310 nan 0.000 0.456 249 L N 1.521 122.800 121.223 0.093 0.000 1.989 249 L HA -0.007 4.334 4.340 0.001 0.000 0.211 249 L C 2.883 179.903 176.870 0.250 0.000 1.071 249 L CA 1.292 56.252 54.840 0.200 0.000 0.749 249 L CB -1.388 40.881 42.059 0.351 0.000 0.890 249 L HN 0.271 nan 8.230 nan 0.000 0.431 250 V N -0.289 119.762 119.914 0.227 0.000 2.332 250 V HA -0.310 3.810 4.120 0.001 0.000 0.248 250 V C 2.599 178.819 176.094 0.210 0.000 1.055 250 V CA 1.826 64.258 62.300 0.221 0.000 1.038 250 V CB -0.565 31.373 31.823 0.192 0.000 0.651 250 V HN 0.600 nan 8.190 nan 0.000 0.450 251 E N 0.416 120.701 120.200 0.142 0.000 2.070 251 E HA -0.312 4.038 4.350 0.001 0.000 0.197 251 E C 2.228 178.914 176.600 0.144 0.000 1.004 251 E CA 1.861 58.332 56.400 0.117 0.000 0.805 251 E CB -0.098 29.640 29.700 0.064 0.000 0.744 251 E HN 0.599 nan 8.360 nan 0.000 0.451 252 K N -0.065 120.420 120.400 0.142 0.000 2.155 252 K HA -0.064 4.257 4.320 0.001 0.000 0.203 252 K C 2.196 178.928 176.600 0.219 0.000 1.052 252 K CA 1.044 57.417 56.287 0.142 0.000 0.948 252 K CB 0.128 32.680 32.500 0.088 0.000 0.728 252 K HN 0.033 nan 8.250 nan 0.000 0.448 253 V N 1.872 121.948 119.914 0.270 0.000 2.307 253 V HA -0.254 3.867 4.120 0.001 0.000 0.245 253 V C 2.030 178.355 176.094 0.384 0.000 1.045 253 V CA 1.683 64.195 62.300 0.354 0.000 1.024 253 V CB -0.342 31.682 31.823 0.335 0.000 0.651 253 V HN 0.278 nan 8.190 nan 0.000 0.449 254 K N 0.156 120.785 120.400 0.381 0.000 2.009 254 K HA -0.296 4.024 4.320 0.001 0.000 0.210 254 K C 2.173 178.924 176.600 0.250 0.000 1.049 254 K CA 2.099 58.608 56.287 0.369 0.000 0.929 254 K CB -0.324 32.359 32.500 0.305 0.000 0.714 254 K HN 0.613 nan 8.250 nan 0.000 0.440 255 E N 0.894 121.222 120.200 0.214 0.000 2.086 255 E HA -0.264 4.087 4.350 0.001 0.000 0.200 255 E C 1.804 178.525 176.600 0.202 0.000 1.012 255 E CA 1.749 58.254 56.400 0.174 0.000 0.812 255 E CB -0.423 29.369 29.700 0.153 0.000 0.743 255 E HN 0.377 nan 8.360 nan 0.000 0.453 256 F N 0.515 120.520 119.950 0.092 0.000 2.146 256 F HA -0.025 4.502 4.527 0.001 0.000 0.298 256 F C 1.888 177.725 175.800 0.062 0.000 1.096 256 F CA 1.125 59.167 58.000 0.070 0.000 1.275 256 F CB 0.004 39.049 39.000 0.074 0.000 1.008 256 F HN 0.029 nan 8.300 nan 0.000 0.480 257 L N 0.238 121.431 121.223 -0.049 0.000 2.083 257 L HA -0.222 4.119 4.340 0.001 0.000 0.209 257 L C 2.685 179.477 176.870 -0.130 0.000 1.083 257 L CA 1.568 56.308 54.840 -0.168 0.000 0.752 257 L CB -1.048 41.032 42.059 0.036 0.000 0.899 257 L HN 0.337 nan 8.230 nan 0.000 0.433 258 S N -1.508 114.181 115.700 -0.019 0.000 2.507 258 S HA -0.120 4.351 4.470 0.001 0.000 0.235 258 S C 1.692 176.263 174.600 -0.047 0.000 0.988 258 S CA 1.101 59.297 58.200 -0.006 0.000 0.944 258 S CB -0.681 62.545 63.200 0.043 0.000 0.762 258 S HN 0.574 nan 8.310 nan 0.000 0.526 259 T N -0.490 114.003 114.554 -0.101 0.000 3.122 259 T HA 0.453 4.804 4.350 0.001 0.000 0.250 259 T C 0.439 175.054 174.700 -0.141 0.000 1.067 259 T CA -0.546 61.499 62.100 -0.092 0.000 0.966 259 T CB -0.490 68.349 68.868 -0.048 0.000 1.002 259 T HN 0.325 nan 8.240 nan 0.000 0.542 260 L N 0.000 121.107 121.223 -0.193 0.000 2.949 260 L HA 0.000 4.341 4.340 0.001 0.000 0.249 260 L CA 0.000 54.727 54.840 -0.188 0.000 0.813 260 L CB 0.000 41.901 42.059 -0.263 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502