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 2wmc_1_D DATA FIRST_RESID 52 DATA SEQUENCE PHLLENSWTF WFDTPXXXXX XXAWGSSMRP IYTFSTVEEF WSIYNNIHHP DATA SEQUENCE GKLXXXADFY CFKHKIEPKW EDPICANGGK WTANYPKGKS DTSWLYTLLA DATA SEQUENCE MIGEQFDHGD EICGAVVNVR GRAEKISIWT KNASNEAAQV SIGKQWKEFL DATA SEQUENCE DYNETMGFIF HDDARKXXXX AKNKYVV 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 52 P HA 0.000 nan 4.420 nan 0.000 0.216 52 P C 0.000 177.358 177.300 0.097 0.000 1.155 52 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 52 P CB 0.000 31.721 31.700 0.035 0.000 0.726 53 H N 0.762 119.880 119.070 0.080 0.000 2.820 53 H HA 0.319 4.875 4.556 -0.001 0.000 0.278 53 H C 0.152 175.529 175.328 0.082 0.000 1.142 53 H CA -0.159 55.934 56.048 0.074 0.000 1.346 53 H CB -0.177 29.633 29.762 0.079 0.000 1.438 53 H HN 0.210 nan 8.280 nan 0.000 0.473 54 L N 4.151 125.482 121.223 0.179 0.000 2.455 54 L HA 0.071 4.411 4.340 -0.001 0.000 0.272 54 L C 0.602 177.549 176.870 0.128 0.000 1.174 54 L CA -0.140 54.779 54.840 0.132 0.000 0.869 54 L CB 0.497 42.610 42.059 0.091 0.000 1.130 54 L HN 0.332 nan 8.230 nan 0.000 0.474 55 L N 3.020 124.328 121.223 0.141 0.000 2.439 55 L HA 0.145 4.485 4.340 -0.001 0.000 0.261 55 L C 1.470 178.406 176.870 0.110 0.000 1.153 55 L CA -0.382 54.545 54.840 0.146 0.000 0.808 55 L CB 0.511 42.709 42.059 0.230 0.000 1.126 55 L HN 0.644 nan 8.230 nan 0.000 0.460 56 E N 0.496 120.761 120.200 0.109 0.000 2.106 56 E HA -0.055 4.295 4.350 -0.001 0.000 0.192 56 E C -0.009 176.605 176.600 0.023 0.000 0.984 56 E CA 0.923 57.361 56.400 0.064 0.000 0.806 56 E CB 0.169 29.910 29.700 0.069 0.000 0.750 56 E HN 0.503 nan 8.360 nan 0.000 0.458 57 N N -0.042 118.679 118.700 0.036 0.000 2.292 57 N HA 0.205 4.945 4.740 -0.001 0.000 0.303 57 N C -1.158 174.241 175.510 -0.185 0.000 1.140 57 N CA -0.241 52.706 53.050 -0.172 0.000 0.788 57 N CB 2.219 40.430 38.487 -0.461 0.000 1.361 57 N HN -0.179 nan 8.380 nan 0.000 0.489 58 S N 0.630 116.144 115.700 -0.309 0.000 2.554 58 S HA 0.517 4.986 4.470 -0.001 0.000 0.278 58 S C -0.927 173.321 174.600 -0.586 0.000 1.242 58 S CA -0.472 57.533 58.200 -0.324 0.000 1.051 58 S CB 0.580 63.582 63.200 -0.330 0.000 0.986 58 S HN 0.351 nan 8.310 nan 0.000 0.502 59 W N 0.526 121.449 121.300 -0.627 0.000 2.936 59 W HA 0.493 5.154 4.660 0.001 0.000 0.338 59 W C -0.432 175.632 176.519 -0.759 0.000 1.121 59 W CA -0.640 56.291 57.345 -0.689 0.000 1.209 59 W CB 1.259 30.165 29.460 -0.922 0.000 1.420 59 W HN 0.328 nan 8.180 nan 0.000 0.516 60 T N 2.627 117.147 114.554 -0.057 0.000 2.807 60 T HA 0.470 4.820 4.350 -0.001 0.000 0.279 60 T C -1.016 173.769 174.700 0.142 0.000 0.993 60 T CA -0.563 61.513 62.100 -0.040 0.000 0.970 60 T CB 0.582 69.389 68.868 -0.102 0.000 0.950 60 T HN -0.008 nan 8.240 nan 0.000 0.441 61 F N 2.453 122.539 119.950 0.226 0.000 2.427 61 F HA 0.509 5.036 4.527 -0.000 0.000 0.352 61 F C -0.296 175.464 175.800 -0.066 0.000 1.100 61 F CA -0.489 57.675 58.000 0.274 0.000 1.191 61 F CB 0.669 39.804 39.000 0.225 0.000 1.128 61 F HN 0.514 nan 8.300 nan 0.000 0.533 62 W N 3.780 125.227 121.300 0.246 0.000 2.781 62 W HA 0.622 5.281 4.660 -0.002 0.000 0.345 62 W C -1.324 175.321 176.519 0.209 0.000 1.085 62 W CA -0.771 56.602 57.345 0.046 0.000 1.198 62 W CB 0.923 30.359 29.460 -0.040 0.000 1.423 62 W HN 0.065 nan 8.180 nan 0.000 0.532 63 F N 1.639 121.736 119.950 0.244 0.000 2.522 63 F HA 0.466 4.993 4.527 -0.000 0.000 0.324 63 F C -0.329 175.559 175.800 0.147 0.000 1.077 63 F CA -1.872 56.216 58.000 0.147 0.000 0.944 63 F CB 1.857 40.854 39.000 -0.005 0.000 1.175 63 F HN 0.144 nan 8.300 nan 0.000 0.468 64 D N -0.205 120.409 120.400 0.356 0.000 2.970 64 D HA 0.370 5.010 4.640 -0.001 0.000 0.230 64 D C -1.373 174.968 176.300 0.068 0.000 1.276 64 D CA -0.208 53.861 54.000 0.115 0.000 0.910 64 D CB 1.713 42.511 40.800 -0.003 0.000 1.590 64 D HN 0.382 nan 8.370 nan 0.000 0.551 65 T N 5.318 119.866 114.554 -0.010 0.000 3.253 65 T HA 0.437 4.786 4.350 -0.001 0.000 0.391 65 T C -2.170 172.490 174.700 -0.067 0.000 1.527 65 T CA -0.960 61.127 62.100 -0.022 0.000 1.268 65 T CB 0.884 69.743 68.868 -0.014 0.000 1.126 65 T HN 0.282 nan 8.240 nan 0.000 0.620 75 W N 2.038 123.303 121.300 -0.059 0.000 2.253 75 W HA 0.444 5.103 4.660 -0.002 0.000 0.322 75 W C 1.311 177.765 176.519 -0.108 0.000 1.342 75 W CA 2.086 59.375 57.345 -0.094 0.000 1.218 75 W CB 0.905 30.278 29.460 -0.145 0.000 1.205 75 W HN 2.240 nan 8.180 nan 0.000 0.551 76 G N 2.927 111.166 108.800 -0.935 0.000 2.153 76 G HA2 -0.392 3.568 3.960 -0.001 0.000 0.252 76 G HA3 -0.392 3.568 3.960 -0.001 0.000 0.252 76 G C 1.117 175.806 174.900 -0.351 0.000 0.994 76 G CA 0.751 45.384 45.100 -0.779 0.000 0.698 76 G HN 1.032 nan 8.290 nan 0.000 0.521 77 S N -0.531 115.019 115.700 -0.250 0.000 2.507 77 S HA 0.071 4.541 4.470 -0.001 0.000 0.235 77 S C 2.096 176.624 174.600 -0.121 0.000 0.988 77 S CA 1.605 59.725 58.200 -0.132 0.000 0.944 77 S CB -0.171 62.977 63.200 -0.087 0.000 0.762 77 S HN 1.262 nan 8.310 nan 0.000 0.526 78 S N 0.196 115.792 115.700 -0.175 0.000 2.524 78 S HA 0.368 4.837 4.470 -0.001 0.000 0.215 78 S C 0.365 174.913 174.600 -0.086 0.000 0.986 78 S CA -0.529 57.599 58.200 -0.120 0.000 0.911 78 S CB -0.343 62.770 63.200 -0.144 0.000 0.805 78 S HN 0.587 nan 8.310 nan 0.000 0.501 79 M N 3.249 122.766 119.600 -0.138 0.000 2.162 79 M HA 0.327 4.807 4.480 -0.001 0.000 0.356 79 M C -1.010 175.332 176.300 0.069 0.000 1.303 79 M CA -0.021 55.231 55.300 -0.080 0.000 1.116 79 M CB 0.401 32.839 32.600 -0.270 0.000 1.632 79 M HN -0.017 nan 8.290 nan 0.000 0.469 80 R N 5.906 126.501 120.500 0.158 0.000 2.564 80 R HA 0.549 4.889 4.340 -0.001 0.000 0.284 80 R C -2.907 173.348 176.300 -0.075 0.000 1.031 80 R CA -1.823 54.319 56.100 0.069 0.000 0.904 80 R CB 1.506 31.797 30.300 -0.015 0.000 1.199 80 R HN 0.472 nan 8.270 nan 0.000 0.443 81 P HA 0.206 nan 4.420 nan 0.000 0.275 81 P C 0.128 177.089 177.300 -0.565 0.000 1.227 81 P CA -0.338 62.100 63.100 -1.103 0.000 0.781 81 P CB 1.167 31.983 31.700 -1.474 0.000 0.906 82 I N 1.579 121.856 120.570 -0.489 0.000 3.565 82 I HA 0.210 4.379 4.170 -0.001 0.000 0.287 82 I C 0.280 176.337 176.117 -0.100 0.000 1.193 82 I CA 0.615 61.699 61.300 -0.360 0.000 1.402 82 I CB -0.468 37.129 38.000 -0.672 0.000 1.284 82 I HN 0.366 nan 8.210 nan 0.000 0.454 83 Y N -0.120 120.082 120.300 -0.164 0.000 2.465 83 Y HA 0.356 4.906 4.550 0.000 0.000 0.323 83 Y C -1.079 174.864 175.900 0.071 0.000 1.191 83 Y CA -0.826 57.266 58.100 -0.013 0.000 1.082 83 Y CB 1.270 39.771 38.460 0.070 0.000 1.334 83 Y HN -0.230 nan 8.280 nan 0.000 0.449 84 T N 7.493 121.672 114.554 -0.625 0.000 2.770 84 T HA 0.570 4.920 4.350 -0.001 0.000 0.283 84 T C -1.116 173.249 174.700 -0.559 0.000 0.988 84 T CA -0.353 61.447 62.100 -0.501 0.000 0.957 84 T CB -0.114 68.463 68.868 -0.485 0.000 0.930 84 T HN 0.416 nan 8.240 nan 0.000 0.443 85 F N 0.483 120.334 119.950 -0.165 0.000 2.522 85 F HA 0.814 5.342 4.527 0.001 0.000 0.324 85 F C 0.582 176.429 175.800 0.078 0.000 1.077 85 F CA -1.095 56.925 58.000 0.034 0.000 0.944 85 F CB 1.509 40.739 39.000 0.383 0.000 1.175 85 F HN 0.374 nan 8.300 nan 0.000 0.468 86 S N -0.493 115.363 115.700 0.261 0.000 2.728 86 S HA 0.160 4.630 4.470 -0.001 0.000 0.257 86 S C 0.137 174.864 174.600 0.211 0.000 1.060 86 S CA 0.384 58.670 58.200 0.143 0.000 1.126 86 S CB 0.383 63.596 63.200 0.020 0.000 1.099 86 S HN 0.992 nan 8.310 nan 0.000 0.617 87 T N -1.663 113.061 114.554 0.284 0.000 2.901 87 T HA 0.619 4.969 4.350 -0.001 0.000 0.293 87 T C 1.062 175.920 174.700 0.263 0.000 1.084 87 T CA -0.606 61.634 62.100 0.233 0.000 1.008 87 T CB 1.286 70.253 68.868 0.164 0.000 1.170 87 T HN -0.228 nan 8.240 nan 0.000 0.509 88 V N 1.349 121.390 119.914 0.211 0.000 2.261 88 V HA -0.118 4.002 4.120 -0.001 0.000 0.246 88 V C 2.676 178.913 176.094 0.239 0.000 1.047 88 V CA 2.193 64.616 62.300 0.205 0.000 1.015 88 V CB -1.093 30.899 31.823 0.281 0.000 0.642 88 V HN 0.936 nan 8.190 nan 0.000 0.446 89 E N 0.447 120.757 120.200 0.184 0.000 2.086 89 E HA -0.280 4.069 4.350 -0.001 0.000 0.205 89 E C 2.140 178.841 176.600 0.168 0.000 1.027 89 E CA 2.066 58.563 56.400 0.161 0.000 0.830 89 E CB -0.406 29.337 29.700 0.071 0.000 0.751 89 E HN 0.692 nan 8.360 nan 0.000 0.456 90 E N -0.769 119.543 120.200 0.187 0.000 2.072 90 E HA -0.148 4.202 4.350 -0.001 0.000 0.191 90 E C 1.909 178.581 176.600 0.120 0.000 0.985 90 E CA 0.775 57.316 56.400 0.234 0.000 0.801 90 E CB -0.255 29.685 29.700 0.401 0.000 0.750 90 E HN 0.248 nan 8.360 nan 0.000 0.452 91 F N 0.192 120.043 119.950 -0.164 0.000 2.095 91 F HA -0.212 4.315 4.527 -0.001 0.000 0.298 91 F C 1.607 177.172 175.800 -0.392 0.000 1.104 91 F CA 1.619 59.213 58.000 -0.677 0.000 1.232 91 F CB -0.543 37.939 39.000 -0.863 0.000 0.987 91 F HN 0.032 nan 8.300 nan 0.000 0.475 92 W N -0.218 120.851 121.300 -0.384 0.000 2.425 92 W HA -0.090 4.570 4.660 0.000 0.000 0.277 92 W C 2.966 179.301 176.519 -0.306 0.000 1.231 92 W CA 0.967 58.060 57.345 -0.420 0.000 1.248 92 W CB -0.605 28.764 29.460 -0.151 0.000 1.117 92 W HN 0.019 nan 8.180 nan 0.000 0.568 93 S N 0.393 116.079 115.700 -0.024 0.000 2.338 93 S HA -0.186 4.283 4.470 -0.001 0.000 0.218 93 S C 1.784 176.263 174.600 -0.202 0.000 1.032 93 S CA 1.427 59.578 58.200 -0.081 0.000 0.999 93 S CB -0.500 62.653 63.200 -0.078 0.000 0.905 93 S HN 0.136 nan 8.310 nan 0.000 0.439 94 I N 0.724 121.108 120.570 -0.311 0.000 2.179 94 I HA -0.120 4.050 4.170 -0.001 0.000 0.242 94 I C 1.944 177.858 176.117 -0.338 0.000 1.088 94 I CA 1.520 62.591 61.300 -0.382 0.000 1.357 94 I CB -0.676 37.103 38.000 -0.368 0.000 1.051 94 I HN 0.500 nan 8.210 nan 0.000 0.409 95 Y N 1.311 121.302 120.300 -0.514 0.000 2.151 95 Y HA -0.356 4.193 4.550 -0.001 0.000 0.284 95 Y C 2.259 178.039 175.900 -0.201 0.000 1.166 95 Y CA 2.399 60.234 58.100 -0.441 0.000 1.163 95 Y CB -0.510 37.352 38.460 -0.997 0.000 0.974 95 Y HN 0.282 nan 8.280 nan 0.000 0.511 96 N N 0.041 118.610 118.700 -0.218 0.000 2.331 96 N HA -0.128 4.612 4.740 -0.001 0.000 0.180 96 N C 1.086 176.389 175.510 -0.345 0.000 1.019 96 N CA 1.173 53.957 53.050 -0.443 0.000 0.881 96 N CB -0.258 38.111 38.487 -0.198 0.000 0.972 96 N HN 0.360 nan 8.380 nan 0.000 0.435 97 N N 0.170 118.733 118.700 -0.228 0.000 2.373 97 N HA 0.100 4.840 4.740 -0.001 0.000 0.181 97 N C 1.246 176.672 175.510 -0.140 0.000 1.082 97 N CA 0.265 53.224 53.050 -0.152 0.000 0.885 97 N CB 0.511 38.904 38.487 -0.156 0.000 0.977 97 N HN 0.495 nan 8.380 nan 0.000 0.462 98 I N -3.818 116.629 120.570 -0.205 0.000 4.139 98 I HA 0.277 4.447 4.170 -0.001 0.000 0.335 98 I C 0.631 176.625 176.117 -0.206 0.000 1.327 98 I CA 0.185 61.381 61.300 -0.172 0.000 1.112 98 I CB 0.143 38.009 38.000 -0.223 0.000 1.058 98 I HN -0.160 nan 8.210 nan 0.000 0.396 99 H N -0.301 118.657 119.070 -0.188 0.000 2.885 99 H HA 0.380 4.935 4.556 -0.001 0.000 0.260 99 H C -0.249 175.147 175.328 0.113 0.000 0.985 99 H CA 0.121 56.090 56.048 -0.132 0.000 1.210 99 H CB 0.401 29.836 29.762 -0.546 0.000 1.466 99 H HN 0.362 nan 8.280 nan 0.000 0.493 100 H N 0.388 119.459 119.070 0.001 0.000 2.469 100 H HA 0.125 4.681 4.556 -0.000 0.000 0.342 100 H C -1.446 173.877 175.328 -0.008 0.000 1.115 100 H CA -2.286 53.768 56.048 0.010 0.000 1.204 100 H CB 2.253 32.029 29.762 0.023 0.000 1.492 100 H HN 0.137 nan 8.280 nan 0.000 0.499 101 P HA 0.045 nan 4.420 nan 0.000 0.225 101 P C 0.566 177.877 177.300 0.017 0.000 1.156 101 P CA 0.443 63.551 63.100 0.014 0.000 0.787 101 P CB 0.718 32.409 31.700 -0.016 0.000 0.802 102 G N -0.787 108.029 108.800 0.027 0.000 2.730 102 G HA2 0.405 4.365 3.960 -0.001 0.000 0.289 102 G HA3 0.405 4.365 3.960 -0.001 0.000 0.289 102 G C -1.199 173.688 174.900 -0.021 0.000 1.341 102 G CA -0.814 44.286 45.100 0.001 0.000 0.932 102 G HN -0.180 nan 8.290 nan 0.000 0.481 103 K N 0.230 120.564 120.400 -0.110 0.000 2.491 103 K HA 0.030 4.349 4.320 -0.001 0.000 0.279 103 K C 0.368 176.922 176.600 -0.076 0.000 1.026 103 K CA -0.215 55.951 56.287 -0.201 0.000 1.070 103 K CB 0.703 32.847 32.500 -0.594 0.000 0.887 103 K HN 0.279 nan 8.250 nan 0.000 0.481 109 D N 1.518 121.992 120.400 0.125 0.000 2.345 109 D HA 0.547 5.187 4.640 -0.001 0.000 0.247 109 D C -0.664 175.884 176.300 0.413 0.000 1.108 109 D CA 0.689 54.760 54.000 0.118 0.000 0.894 109 D CB 0.579 41.401 40.800 0.037 0.000 1.203 109 D HN 0.233 nan 8.370 nan 0.000 0.430 110 F N 1.563 121.470 119.950 -0.072 0.000 2.427 110 F HA 0.299 4.825 4.527 -0.000 0.000 0.346 110 F C -0.235 175.683 175.800 0.197 0.000 1.120 110 F CA -0.889 57.257 58.000 0.243 0.000 1.033 110 F CB 0.581 39.694 39.000 0.188 0.000 1.126 110 F HN 0.143 nan 8.300 nan 0.000 0.462 111 Y N 1.616 122.311 120.300 0.659 0.000 2.377 111 Y HA 0.491 5.041 4.550 0.000 0.000 0.339 111 Y C -0.130 176.284 175.900 0.856 0.000 1.011 111 Y CA -0.934 57.550 58.100 0.641 0.000 1.093 111 Y CB 1.890 40.471 38.460 0.201 0.000 1.201 111 Y HN 0.548 nan 8.280 nan 0.000 0.455 112 C N 5.610 125.484 119.300 0.956 0.000 2.344 112 C HA 0.743 5.203 4.460 -0.001 0.000 0.326 112 C C -1.426 173.925 174.990 0.603 0.000 1.201 112 C CA -0.842 58.491 59.018 0.524 0.000 1.410 112 C CB -1.644 26.131 27.740 0.059 0.000 2.070 112 C HN 0.672 nan 8.230 nan 0.000 0.445 113 F N 3.860 124.071 119.950 0.435 0.000 2.578 113 F HA 0.481 5.008 4.527 -0.001 0.000 0.311 113 F C 0.433 176.399 175.800 0.277 0.000 1.094 113 F CA -0.730 57.510 58.000 0.399 0.000 0.923 113 F CB 1.544 40.694 39.000 0.249 0.000 1.230 113 F HN 0.424 nan 8.300 nan 0.000 0.450 114 K N 1.748 122.175 120.400 0.045 0.000 2.561 114 K HA -0.079 4.240 4.320 -0.001 0.000 0.280 114 K C 0.231 176.797 176.600 -0.058 0.000 0.975 114 K CA 0.163 56.181 56.287 -0.447 0.000 1.024 114 K CB 0.153 32.313 32.500 -0.567 0.000 0.883 114 K HN 0.702 nan 8.250 nan 0.000 0.496 115 H N 4.013 122.921 119.070 -0.270 0.000 3.125 115 H HA -0.102 4.455 4.556 0.001 0.000 0.310 115 H C 0.058 175.351 175.328 -0.059 0.000 0.980 115 H CA 0.823 56.786 56.048 -0.141 0.000 1.422 115 H CB 0.303 29.940 29.762 -0.209 0.000 1.432 115 H HN 0.571 nan 8.280 nan 0.000 0.577 116 K N 2.922 123.200 120.400 -0.203 0.000 3.548 116 K HA -0.171 4.149 4.320 -0.001 0.000 0.296 116 K C -0.244 176.350 176.600 -0.010 0.000 1.324 116 K CA 0.808 56.981 56.287 -0.191 0.000 0.976 116 K CB -1.586 30.703 32.500 -0.351 0.000 1.294 116 K HN 0.605 nan 8.250 nan 0.000 0.464 117 I N 2.202 122.824 120.570 0.087 0.000 2.325 117 I HA 0.146 4.316 4.170 -0.001 0.000 0.291 117 I C 0.791 176.965 176.117 0.095 0.000 1.019 117 I CA -0.383 60.996 61.300 0.131 0.000 1.302 117 I CB 1.142 39.282 38.000 0.233 0.000 1.401 117 I HN 0.041 nan 8.210 nan 0.000 0.485 118 E N 9.091 129.254 120.200 -0.062 0.000 2.259 118 E HA 0.245 4.595 4.350 -0.001 0.000 0.281 118 E C -2.183 174.042 176.600 -0.624 0.000 1.027 118 E CA -1.895 54.257 56.400 -0.414 0.000 0.838 118 E CB 1.079 30.634 29.700 -0.242 0.000 1.066 118 E HN 0.291 nan 8.360 nan 0.000 0.401 119 P HA 0.175 nan 4.420 nan 0.000 0.232 119 P C -1.475 175.374 177.300 -0.753 0.000 1.814 119 P CA -0.044 62.214 63.100 -1.404 0.000 1.085 119 P CB 0.009 30.185 31.700 -2.540 0.000 1.901 120 K N 0.702 120.996 120.400 -0.175 0.000 2.477 120 K HA 0.280 4.599 4.320 -0.001 0.000 0.255 120 K C 0.260 176.961 176.600 0.169 0.000 0.952 120 K CA -0.768 55.533 56.287 0.023 0.000 0.826 120 K CB 1.290 33.766 32.500 -0.040 0.000 1.331 120 K HN 0.000 nan 8.250 nan 0.000 0.437 121 W N 1.266 122.516 121.300 -0.083 0.000 2.392 121 W HA -0.084 4.575 4.660 -0.002 0.000 0.279 121 W C 1.059 177.494 176.519 -0.140 0.000 1.225 121 W CA 1.041 58.189 57.345 -0.328 0.000 1.233 121 W CB -0.345 28.910 29.460 -0.341 0.000 1.122 121 W HN 0.750 nan 8.180 nan 0.000 0.561 122 E N -0.399 119.880 120.200 0.133 0.000 2.371 122 E HA -0.077 4.273 4.350 -0.001 0.000 0.194 122 E C 0.283 176.920 176.600 0.062 0.000 1.012 122 E CA 0.260 56.712 56.400 0.086 0.000 0.860 122 E CB -0.243 29.493 29.700 0.060 0.000 0.811 122 E HN 0.066 nan 8.360 nan 0.000 0.502 123 D N 0.254 120.694 120.400 0.066 0.000 2.423 123 D HA -0.039 4.601 4.640 -0.001 0.000 0.238 123 D C -1.471 174.869 176.300 0.067 0.000 1.142 123 D CA -1.238 52.793 54.000 0.052 0.000 0.884 123 D CB 1.017 41.849 40.800 0.054 0.000 1.199 123 D HN -0.135 nan 8.370 nan 0.000 0.438 124 P HA -0.018 nan 4.420 nan 0.000 0.229 124 P C 1.155 178.486 177.300 0.052 0.000 1.160 124 P CA 0.838 63.964 63.100 0.042 0.000 0.777 124 P CB 0.204 31.919 31.700 0.025 0.000 0.814 125 I N -1.051 119.562 120.570 0.071 0.000 2.480 125 I HA -0.104 4.065 4.170 -0.001 0.000 0.251 125 I C 2.156 178.350 176.117 0.127 0.000 1.124 125 I CA 0.919 62.268 61.300 0.083 0.000 1.444 125 I CB -0.472 37.578 38.000 0.083 0.000 1.098 125 I HN -0.038 nan 8.210 nan 0.000 0.428 126 C N 0.728 120.137 119.300 0.182 0.000 2.495 126 C HA 0.162 4.622 4.460 -0.001 0.000 0.275 126 C C 3.097 178.218 174.990 0.217 0.000 1.392 126 C CA 0.394 59.577 59.018 0.274 0.000 1.766 126 C CB -0.954 27.021 27.740 0.392 0.000 1.933 126 C HN 0.541 nan 8.230 nan 0.000 0.519 127 A N 2.776 125.671 122.820 0.125 0.000 1.948 127 A HA -0.220 4.099 4.320 -0.001 0.000 0.220 127 A C 1.755 179.357 177.584 0.030 0.000 1.177 127 A CA 2.341 54.425 52.037 0.078 0.000 0.636 127 A CB -0.548 18.481 19.000 0.048 0.000 0.815 127 A HN 0.738 nan 8.150 nan 0.000 0.449 128 N N -0.377 118.324 118.700 0.002 0.000 2.251 128 N HA 0.268 5.007 4.740 -0.001 0.000 0.217 128 N C 0.533 175.941 175.510 -0.170 0.000 1.124 128 N CA 0.680 53.681 53.050 -0.082 0.000 0.843 128 N CB -0.316 38.136 38.487 -0.058 0.000 1.024 128 N HN 0.290 nan 8.380 nan 0.000 0.501 129 G N -1.498 107.220 108.800 -0.136 0.000 2.857 129 G HA2 0.745 4.705 3.960 -0.001 0.000 0.217 129 G HA3 0.745 4.705 3.960 -0.001 0.000 0.217 129 G C -0.364 174.110 174.900 -0.709 0.000 1.357 129 G CA -0.337 44.613 45.100 -0.249 0.000 1.033 129 G HN 0.442 nan 8.290 nan 0.000 0.571 130 G N -1.467 106.750 108.800 -0.972 0.000 2.561 130 G HA2 0.591 4.551 3.960 -0.001 0.000 0.310 130 G HA3 0.591 4.551 3.960 -0.001 0.000 0.310 130 G C -1.634 172.311 174.900 -1.592 0.000 1.292 130 G CA -0.516 43.497 45.100 -1.811 0.000 0.811 130 G HN 0.860 nan 8.290 nan 0.000 0.482 131 K N -0.857 118.593 120.400 -1.584 0.000 2.443 131 K HA 0.523 4.843 4.320 -0.001 0.000 0.252 131 K C -1.711 174.516 176.600 -0.620 0.000 0.933 131 K CA -0.929 54.902 56.287 -0.760 0.000 0.792 131 K CB 2.181 34.497 32.500 -0.307 0.000 1.185 131 K HN 0.468 nan 8.250 nan 0.000 0.425 132 W N 2.046 123.336 121.300 -0.017 0.000 2.315 132 W HA 0.277 4.937 4.660 -0.000 0.000 0.316 132 W C -0.270 176.467 176.519 0.363 0.000 1.211 132 W CA -0.140 57.367 57.345 0.269 0.000 1.201 132 W CB 1.987 31.703 29.460 0.428 0.000 1.184 132 W HN 0.424 nan 8.180 nan 0.000 0.544 133 T N 2.803 117.726 114.554 0.616 0.000 2.824 133 T HA 0.643 4.993 4.350 -0.001 0.000 0.282 133 T C -0.595 174.300 174.700 0.325 0.000 0.993 133 T CA -0.595 61.798 62.100 0.488 0.000 0.967 133 T CB 1.269 70.322 68.868 0.307 0.000 0.960 133 T HN 0.447 nan 8.240 nan 0.000 0.441 134 A N 3.911 126.854 122.820 0.205 0.000 2.318 134 A HA 0.723 5.043 4.320 -0.001 0.000 0.324 134 A C -0.178 177.423 177.584 0.028 0.000 1.170 134 A CA -0.878 50.995 52.037 -0.274 0.000 0.810 134 A CB 0.573 19.123 19.000 -0.749 0.000 1.198 134 A HN 0.754 nan 8.150 nan 0.000 0.484 135 N N 1.079 119.790 118.700 0.018 0.000 2.430 135 N HA 0.551 5.291 4.740 -0.001 0.000 0.292 135 N C -1.692 173.704 175.510 -0.189 0.000 1.051 135 N CA 0.212 53.297 53.050 0.057 0.000 0.917 135 N CB 1.428 39.974 38.487 0.098 0.000 1.164 135 N HN 0.602 nan 8.380 nan 0.000 0.484 136 Y N 0.371 120.762 120.300 0.152 0.000 2.492 136 Y HA 0.378 4.928 4.550 -0.001 0.000 0.346 136 Y C -2.092 173.852 175.900 0.073 0.000 0.997 136 Y CA -1.904 56.266 58.100 0.117 0.000 1.025 136 Y CB 2.015 40.540 38.460 0.108 0.000 1.263 136 Y HN 0.402 nan 8.280 nan 0.000 0.454 137 P HA 0.074 nan 4.420 nan 0.000 0.272 137 P C -0.880 176.490 177.300 0.117 0.000 1.230 137 P CA -0.662 62.514 63.100 0.126 0.000 0.788 137 P CB 0.697 32.451 31.700 0.091 0.000 0.949 138 K N 1.469 121.913 120.400 0.074 0.000 2.491 138 K HA 0.255 4.575 4.320 -0.001 0.000 0.279 138 K C 1.285 177.909 176.600 0.040 0.000 1.026 138 K CA 1.676 57.992 56.287 0.048 0.000 1.070 138 K CB -1.148 31.369 32.500 0.029 0.000 0.887 138 K HN 0.751 nan 8.250 nan 0.000 0.481 139 G N 3.545 112.359 108.800 0.024 0.000 2.157 139 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.248 139 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.248 139 G C 0.314 175.220 174.900 0.010 0.000 0.979 139 G CA 0.235 45.340 45.100 0.007 0.000 0.650 139 G HN 0.540 nan 8.290 nan 0.000 0.529 140 K N 0.493 120.910 120.400 0.029 0.000 2.478 140 K HA 0.318 4.638 4.320 -0.001 0.000 0.205 140 K C 1.759 178.294 176.600 -0.109 0.000 1.033 140 K CA 0.758 57.061 56.287 0.027 0.000 1.091 140 K CB 0.823 33.400 32.500 0.128 0.000 0.844 140 K HN 0.633 nan 8.250 nan 0.000 0.507 141 S N -0.844 114.751 115.700 -0.175 0.000 2.512 141 S HA 0.039 4.509 4.470 -0.001 0.000 0.216 141 S C 0.981 175.470 174.600 -0.185 0.000 1.006 141 S CA -0.024 57.925 58.200 -0.419 0.000 0.915 141 S CB 0.234 63.267 63.200 -0.277 0.000 0.824 141 S HN -0.038 nan 8.310 nan 0.000 0.497 142 D N 2.928 123.297 120.400 -0.052 0.000 2.106 142 D HA -0.086 4.554 4.640 -0.001 0.000 0.191 142 D C 1.857 178.225 176.300 0.113 0.000 0.997 142 D CA 2.005 56.065 54.000 0.100 0.000 0.834 142 D CB -0.943 39.912 40.800 0.092 0.000 0.956 142 D HN 0.402 nan 8.370 nan 0.000 0.448 143 T N -0.009 114.516 114.554 -0.049 0.000 2.746 143 T HA -0.094 4.256 4.350 -0.001 0.000 0.267 143 T C 2.121 176.616 174.700 -0.341 0.000 1.039 143 T CA 1.410 63.383 62.100 -0.211 0.000 1.142 143 T CB -0.259 68.425 68.868 -0.307 0.000 0.866 143 T HN 0.032 nan 8.240 nan 0.000 0.444 144 S N 0.093 115.640 115.700 -0.255 0.000 2.402 144 S HA -0.063 4.407 4.470 -0.001 0.000 0.229 144 S C 1.568 176.280 174.600 0.186 0.000 1.021 144 S CA 0.593 58.718 58.200 -0.124 0.000 0.974 144 S CB -0.339 62.672 63.200 -0.314 0.000 0.800 144 S HN 0.660 nan 8.310 nan 0.000 0.484 145 W N 1.817 123.127 121.300 0.016 0.000 2.379 145 W HA -0.128 4.531 4.660 -0.001 0.000 0.307 145 W C 1.836 178.495 176.519 0.234 0.000 1.200 145 W CA 0.660 58.114 57.345 0.180 0.000 1.297 145 W CB -0.266 29.304 29.460 0.185 0.000 1.140 145 W HN 0.314 nan 8.180 nan 0.000 0.507 146 L N 0.684 121.971 121.223 0.106 0.000 2.056 146 L HA -0.222 4.118 4.340 -0.001 0.000 0.207 146 L C 2.305 179.215 176.870 0.067 0.000 1.078 146 L CA 1.915 56.734 54.840 -0.036 0.000 0.749 146 L CB -1.546 40.558 42.059 0.075 0.000 0.901 146 L HN -0.049 nan 8.230 nan 0.000 0.433 147 Y N -0.079 120.201 120.300 -0.033 0.000 2.242 147 Y HA -0.137 4.413 4.550 -0.001 0.000 0.291 147 Y C 2.687 178.571 175.900 -0.027 0.000 1.137 147 Y CA 1.333 59.407 58.100 -0.044 0.000 1.181 147 Y CB -1.545 36.937 38.460 0.036 0.000 0.989 147 Y HN 0.214 nan 8.280 nan 0.000 0.527 148 T N 0.633 115.360 114.554 0.288 0.000 2.746 148 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 148 T C 2.235 176.901 174.700 -0.056 0.000 1.039 148 T CA 1.254 63.551 62.100 0.329 0.000 1.142 148 T CB -0.554 68.638 68.868 0.539 0.000 0.866 148 T HN 0.202 nan 8.240 nan 0.000 0.444 149 L N 0.394 121.432 121.223 -0.307 0.000 2.046 149 L HA -0.037 4.302 4.340 -0.001 0.000 0.208 149 L C 2.481 179.008 176.870 -0.571 0.000 1.077 149 L CA 1.180 55.704 54.840 -0.528 0.000 0.747 149 L CB -0.585 41.139 42.059 -0.559 0.000 0.896 149 L HN 0.249 nan 8.230 nan 0.000 0.432 150 L N -0.572 120.375 121.223 -0.459 0.000 2.141 150 L HA -0.143 4.197 4.340 -0.001 0.000 0.209 150 L C 2.839 179.447 176.870 -0.437 0.000 1.094 150 L CA 0.883 55.423 54.840 -0.499 0.000 0.763 150 L CB -0.658 41.180 42.059 -0.367 0.000 0.908 150 L HN 0.238 nan 8.230 nan 0.000 0.437 151 A N -0.259 122.337 122.820 -0.374 0.000 1.930 151 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 151 A C 2.316 179.805 177.584 -0.159 0.000 1.175 151 A CA 1.460 53.251 52.037 -0.409 0.000 0.627 151 A CB -0.312 18.447 19.000 -0.402 0.000 0.815 151 A HN 0.291 nan 8.150 nan 0.000 0.443 152 M N -0.416 119.103 119.600 -0.136 0.000 2.098 152 M HA -0.029 4.451 4.480 -0.001 0.000 0.262 152 M C 2.272 178.416 176.300 -0.260 0.000 1.072 152 M CA 1.862 57.085 55.300 -0.129 0.000 1.133 152 M CB -0.530 31.791 32.600 -0.465 0.000 1.344 152 M HN 0.663 nan 8.290 nan 0.000 0.414 153 I N -2.486 117.719 120.570 -0.608 0.000 2.830 153 I HA 0.068 4.238 4.170 -0.001 0.000 0.263 153 I C 1.693 177.704 176.117 -0.177 0.000 1.230 153 I CA 1.302 62.286 61.300 -0.527 0.000 1.480 153 I CB -0.694 36.796 38.000 -0.851 0.000 1.095 153 I HN 0.174 nan 8.210 nan 0.000 0.455 154 G N 0.434 109.112 108.800 -0.204 0.000 3.088 154 G HA2 0.094 4.054 3.960 -0.001 0.000 0.217 154 G HA3 0.094 4.054 3.960 -0.001 0.000 0.217 154 G C 0.350 175.224 174.900 -0.043 0.000 1.159 154 G CA -0.151 44.871 45.100 -0.130 0.000 0.760 154 G HN 0.473 nan 8.290 nan 0.000 0.550 155 E N -0.007 120.213 120.200 0.034 0.000 2.297 155 E HA -0.238 4.112 4.350 -0.001 0.000 0.228 155 E C 0.689 177.336 176.600 0.078 0.000 1.213 155 E CA 0.743 57.215 56.400 0.119 0.000 0.712 155 E CB -1.846 27.924 29.700 0.117 0.000 1.202 155 E HN 0.708 nan 8.360 nan 0.000 0.376 156 Q N -1.038 118.763 119.800 0.002 0.000 2.403 156 Q HA 0.139 4.479 4.340 -0.001 0.000 0.203 156 Q C 0.189 176.183 176.000 -0.010 0.000 0.932 156 Q CA 0.216 55.982 55.803 -0.062 0.000 0.945 156 Q CB 0.240 28.831 28.738 -0.244 0.000 1.045 156 Q HN 0.195 nan 8.270 nan 0.000 0.511 157 F N 0.864 120.925 119.950 0.184 0.000 2.396 157 F HA 0.084 4.611 4.527 -0.000 0.000 0.343 157 F C 1.161 177.024 175.800 0.104 0.000 1.104 157 F CA -0.601 57.504 58.000 0.174 0.000 1.161 157 F CB 0.948 40.048 39.000 0.167 0.000 1.146 157 F HN -0.107 nan 8.300 nan 0.000 0.522 158 D N -0.136 120.425 120.400 0.268 0.000 2.144 158 D HA -0.148 4.492 4.640 -0.001 0.000 0.200 158 D C 1.073 177.371 176.300 -0.004 0.000 0.978 158 D CA 1.617 55.674 54.000 0.095 0.000 0.833 158 D CB -0.041 40.805 40.800 0.077 0.000 0.961 158 D HN 0.501 nan 8.370 nan 0.000 0.470 159 H N -0.512 118.645 119.070 0.145 0.000 2.507 159 H HA 0.294 4.850 4.556 -0.001 0.000 0.281 159 H C 1.401 176.787 175.328 0.097 0.000 1.160 159 H CA -0.123 55.980 56.048 0.091 0.000 0.981 159 H CB 0.360 30.157 29.762 0.059 0.000 1.665 159 H HN 0.048 nan 8.280 nan 0.000 0.554 160 G N 0.185 109.108 108.800 0.204 0.000 2.586 160 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.215 160 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.215 160 G C 1.202 176.176 174.900 0.124 0.000 1.128 160 G CA 0.244 45.464 45.100 0.200 0.000 0.774 160 G HN 0.288 nan 8.290 nan 0.000 0.543 161 D N 0.319 120.780 120.400 0.101 0.000 2.224 161 D HA -0.022 4.618 4.640 -0.001 0.000 0.205 161 D C 2.145 178.478 176.300 0.055 0.000 0.965 161 D CA 0.576 54.614 54.000 0.063 0.000 0.852 161 D CB 0.153 40.987 40.800 0.056 0.000 0.947 161 D HN 0.195 nan 8.370 nan 0.000 0.494 162 E N -0.202 120.041 120.200 0.072 0.000 2.478 162 E HA 0.106 4.456 4.350 -0.001 0.000 0.194 162 E C 0.542 177.169 176.600 0.044 0.000 1.045 162 E CA -0.148 56.285 56.400 0.055 0.000 0.868 162 E CB 0.440 30.174 29.700 0.057 0.000 0.885 162 E HN 0.357 nan 8.360 nan 0.000 0.505 163 I N 0.618 121.206 120.570 0.030 0.000 2.471 163 I HA -0.064 4.106 4.170 -0.001 0.000 0.286 163 I C 1.010 177.141 176.117 0.024 0.000 1.079 163 I CA -0.287 61.019 61.300 0.010 0.000 1.398 163 I CB 0.973 38.976 38.000 0.004 0.000 1.403 163 I HN -0.011 nan 8.210 nan 0.000 0.530 164 C N 4.108 123.417 119.300 0.015 0.000 2.480 164 C HA 0.561 5.021 4.460 -0.001 0.000 0.304 164 C C 1.108 175.928 174.990 -0.284 0.000 1.399 164 C CA 0.420 59.431 59.018 -0.012 0.000 1.900 164 C CB -0.389 27.466 27.740 0.191 0.000 2.194 164 C HN 0.988 nan 8.230 nan 0.000 0.550 165 G N -0.684 107.768 108.800 -0.580 0.000 2.325 165 G HA2 0.576 4.536 3.960 -0.001 0.000 0.295 165 G HA3 0.576 4.536 3.960 -0.001 0.000 0.295 165 G C -2.070 172.450 174.900 -0.632 0.000 1.274 165 G CA 0.338 44.952 45.100 -0.811 0.000 0.857 165 G HN 0.688 nan 8.290 nan 0.000 0.499 166 A N -1.736 120.901 122.820 -0.305 0.000 2.532 166 A HA 0.992 5.312 4.320 -0.001 0.000 0.290 166 A C -1.291 176.602 177.584 0.514 0.000 1.143 166 A CA -0.321 51.823 52.037 0.177 0.000 0.728 166 A CB 1.978 21.166 19.000 0.313 0.000 1.317 166 A HN 2.167 nan 8.150 nan 0.000 0.414 167 V N 0.420 120.580 119.914 0.410 0.000 2.851 167 V HA 0.653 4.773 4.120 -0.001 0.000 0.307 167 V C -1.522 174.494 176.094 -0.130 0.000 1.129 167 V CA -0.488 61.823 62.300 0.019 0.000 0.932 167 V CB 1.754 33.330 31.823 -0.412 0.000 1.024 167 V HN 1.441 nan 8.190 nan 0.000 0.426 168 V N 6.223 125.796 119.914 -0.569 0.000 2.459 168 V HA 0.690 4.810 4.120 -0.001 0.000 0.295 168 V C -0.633 175.261 176.094 -0.333 0.000 1.029 168 V CA -0.379 61.608 62.300 -0.521 0.000 0.874 168 V CB 1.872 33.078 31.823 -1.027 0.000 0.985 168 V HN 1.019 nan 8.190 nan 0.000 0.438 169 N N 4.820 123.426 118.700 -0.156 0.000 2.524 169 N HA 0.333 5.073 4.740 -0.001 0.000 0.261 169 N C -0.188 175.286 175.510 -0.059 0.000 0.998 169 N CA -0.236 52.766 53.050 -0.080 0.000 0.915 169 N CB 1.823 40.320 38.487 0.018 0.000 1.187 169 N HN 0.549 nan 8.380 nan 0.000 0.507 170 V N 0.939 120.791 119.914 -0.104 0.000 3.121 170 V HA 0.514 4.634 4.120 -0.001 0.000 0.344 170 V C 0.578 176.641 176.094 -0.052 0.000 1.390 170 V CA -0.461 61.788 62.300 -0.084 0.000 1.177 170 V CB -0.851 30.884 31.823 -0.147 0.000 1.163 170 V HN 0.348 nan 8.190 nan 0.000 0.484 171 R N 1.377 121.861 120.500 -0.027 0.000 2.539 171 R HA 0.658 4.998 4.340 -0.001 0.000 0.275 171 R C 0.881 177.193 176.300 0.020 0.000 1.077 171 R CA 0.909 57.008 56.100 -0.002 0.000 1.097 171 R CB 0.964 31.274 30.300 0.017 0.000 1.018 171 R HN 0.770 nan 8.270 nan 0.000 0.483 172 G N -0.494 108.318 108.800 0.021 0.000 2.500 172 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.209 172 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.209 172 G C -0.046 174.871 174.900 0.027 0.000 1.283 172 G CA -0.174 44.945 45.100 0.032 0.000 0.960 172 G HN 0.646 nan 8.290 nan 0.000 0.528 173 R N -0.805 119.715 120.500 0.034 0.000 2.397 173 R HA 0.895 5.235 4.340 -0.001 0.000 0.241 173 R C 1.009 177.334 176.300 0.042 0.000 0.914 173 R CA 2.149 58.268 56.100 0.032 0.000 1.071 173 R CB 0.104 30.421 30.300 0.029 0.000 1.116 173 R HN 2.503 nan 8.270 nan 0.000 0.524 174 A N -0.484 122.368 122.820 0.054 0.000 2.507 174 A HA 0.819 5.139 4.320 -0.001 0.000 0.284 174 A C -1.342 176.293 177.584 0.084 0.000 1.281 174 A CA -0.619 51.462 52.037 0.074 0.000 0.744 174 A CB 1.085 20.135 19.000 0.082 0.000 1.332 174 A HN 0.323 nan 8.150 nan 0.000 0.454 175 E N -0.211 120.065 120.200 0.128 0.000 2.343 175 E HA 0.541 4.891 4.350 -0.001 0.000 0.270 175 E C -1.601 175.124 176.600 0.208 0.000 0.895 175 E CA -0.781 55.701 56.400 0.136 0.000 0.767 175 E CB 2.517 32.287 29.700 0.116 0.000 1.248 175 E HN 0.467 nan 8.360 nan 0.000 0.440 176 K N 1.679 122.188 120.400 0.182 0.000 2.427 176 K HA 0.563 4.882 4.320 -0.001 0.000 0.252 176 K C -0.909 175.841 176.600 0.250 0.000 0.931 176 K CA -0.543 55.887 56.287 0.238 0.000 0.793 176 K CB 1.991 34.611 32.500 0.201 0.000 1.211 176 K HN 0.358 nan 8.250 nan 0.000 0.426 177 I N 1.524 122.328 120.570 0.389 0.000 2.433 177 I HA 0.293 4.463 4.170 -0.001 0.000 0.292 177 I C -0.487 176.009 176.117 0.630 0.000 1.001 177 I CA -0.617 60.978 61.300 0.491 0.000 1.119 177 I CB 2.109 40.520 38.000 0.686 0.000 1.289 177 I HN 0.482 nan 8.210 nan 0.000 0.438 178 S N 6.250 122.268 115.700 0.531 0.000 2.513 178 S HA 0.624 5.094 4.470 -0.001 0.000 0.299 178 S C -0.439 174.373 174.600 0.353 0.000 1.087 178 S CA -0.581 57.932 58.200 0.521 0.000 1.012 178 S CB 1.962 65.485 63.200 0.538 0.000 1.044 178 S HN 0.358 nan 8.310 nan 0.000 0.485 179 I N 2.406 123.020 120.570 0.072 0.000 2.336 179 I HA 0.309 4.479 4.170 -0.001 0.000 0.292 179 I C -1.083 175.202 176.117 0.280 0.000 0.991 179 I CA -0.470 60.804 61.300 -0.044 0.000 1.227 179 I CB 0.940 38.602 38.000 -0.565 0.000 1.366 179 I HN 0.556 nan 8.210 nan 0.000 0.466 180 W N 5.694 126.987 121.300 -0.011 0.000 2.338 180 W HA 0.423 5.081 4.660 -0.002 0.000 0.307 180 W C 0.505 177.047 176.519 0.038 0.000 1.167 180 W CA -0.602 56.806 57.345 0.106 0.000 1.208 180 W CB 1.368 31.026 29.460 0.331 0.000 1.228 180 W HN 0.396 nan 8.180 nan 0.000 0.499 181 T N 0.019 114.700 114.554 0.212 0.000 2.926 181 T HA 0.649 4.999 4.350 -0.001 0.000 0.289 181 T C -0.326 174.444 174.700 0.117 0.000 1.054 181 T CA -1.175 61.021 62.100 0.159 0.000 1.015 181 T CB 2.307 71.288 68.868 0.190 0.000 1.167 181 T HN 0.240 nan 8.240 nan 0.000 0.526 182 K N 0.607 121.059 120.400 0.086 0.000 2.132 182 K HA 0.403 4.723 4.320 -0.001 0.000 0.241 182 K C -0.237 176.355 176.600 -0.013 0.000 1.000 182 K CA -0.871 55.441 56.287 0.041 0.000 0.911 182 K CB 0.383 32.907 32.500 0.040 0.000 1.093 182 K HN 0.724 nan 8.250 nan 0.000 0.460 183 N N 0.610 119.279 118.700 -0.052 0.000 2.650 183 N HA -0.228 4.512 4.740 -0.001 0.000 0.272 183 N C 0.255 175.668 175.510 -0.161 0.000 1.058 183 N CA 0.787 53.782 53.050 -0.092 0.000 0.765 183 N CB -1.034 37.423 38.487 -0.050 0.000 0.902 183 N HN 0.777 nan 8.380 nan 0.000 0.551 184 A N 0.437 123.080 122.820 -0.293 0.000 2.076 184 A HA -0.171 4.149 4.320 -0.001 0.000 0.220 184 A C 2.081 179.439 177.584 -0.377 0.000 1.160 184 A CA 1.863 53.599 52.037 -0.503 0.000 0.653 184 A CB -0.248 18.044 19.000 -1.179 0.000 0.801 184 A HN 0.723 nan 8.150 nan 0.000 0.455 185 S N -0.515 115.056 115.700 -0.214 0.000 2.562 185 S HA 0.010 4.480 4.470 -0.001 0.000 0.221 185 S C 0.741 175.359 174.600 0.029 0.000 0.975 185 S CA 0.193 58.414 58.200 0.035 0.000 0.918 185 S CB -0.411 62.808 63.200 0.032 0.000 0.772 185 S HN 0.428 nan 8.310 nan 0.000 0.531 186 N N 2.690 121.354 118.700 -0.061 0.000 2.605 186 N HA 0.115 4.855 4.740 -0.001 0.000 0.258 186 N C 0.726 176.121 175.510 -0.192 0.000 1.156 186 N CA 0.044 53.034 53.050 -0.100 0.000 1.008 186 N CB 0.435 38.861 38.487 -0.103 0.000 1.354 186 N HN 0.607 nan 8.380 nan 0.000 0.509 187 E N 2.341 122.418 120.200 -0.204 0.000 2.160 187 E HA -0.190 4.160 4.350 -0.001 0.000 0.195 187 E C 1.287 177.620 176.600 -0.444 0.000 0.991 187 E CA 1.265 57.381 56.400 -0.474 0.000 0.810 187 E CB 0.216 29.700 29.700 -0.360 0.000 0.742 187 E HN 0.663 nan 8.360 nan 0.000 0.466 188 A N 0.730 123.374 122.820 -0.294 0.000 1.930 188 A HA 0.105 4.425 4.320 -0.001 0.000 0.215 188 A C 2.318 179.643 177.584 -0.432 0.000 1.176 188 A CA 1.183 53.057 52.037 -0.271 0.000 0.632 188 A CB -0.508 18.391 19.000 -0.169 0.000 0.819 188 A HN 0.374 nan 8.150 nan 0.000 0.445 189 A N -0.622 121.879 122.820 -0.533 0.000 1.865 189 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 189 A C 2.144 179.533 177.584 -0.326 0.000 1.191 189 A CA 1.789 53.407 52.037 -0.697 0.000 0.623 189 A CB -0.531 18.259 19.000 -0.349 0.000 0.826 189 A HN 0.454 nan 8.150 nan 0.000 0.444 190 Q N -0.330 119.323 119.800 -0.245 0.000 2.046 190 Q HA -0.087 4.252 4.340 -0.001 0.000 0.200 190 Q C 2.344 178.481 176.000 0.229 0.000 0.975 190 Q CA 1.648 57.416 55.803 -0.058 0.000 0.836 190 Q CB -1.013 27.436 28.738 -0.481 0.000 0.896 190 Q HN 0.467 nan 8.270 nan 0.000 0.428 191 V N 0.973 120.891 119.914 0.007 0.000 2.515 191 V HA -0.191 3.928 4.120 -0.001 0.000 0.250 191 V C 2.503 178.563 176.094 -0.058 0.000 1.058 191 V CA 1.755 64.085 62.300 0.050 0.000 1.064 191 V CB -0.678 31.099 31.823 -0.078 0.000 0.675 191 V HN 0.365 nan 8.190 nan 0.000 0.461 192 S N -0.317 115.339 115.700 -0.073 0.000 2.382 192 S HA -0.129 4.341 4.470 -0.001 0.000 0.228 192 S C 1.905 176.528 174.600 0.038 0.000 1.027 192 S CA 1.526 59.721 58.200 -0.009 0.000 0.991 192 S CB -0.282 62.951 63.200 0.054 0.000 0.823 192 S HN 0.544 nan 8.310 nan 0.000 0.469 193 I N 1.046 121.633 120.570 0.028 0.000 2.233 193 I HA 0.020 4.190 4.170 -0.001 0.000 0.243 193 I C 2.766 178.809 176.117 -0.123 0.000 1.093 193 I CA 0.995 62.319 61.300 0.041 0.000 1.380 193 I CB -0.798 37.207 38.000 0.008 0.000 1.067 193 I HN 0.454 nan 8.210 nan 0.000 0.413 194 G N 0.603 109.047 108.800 -0.593 0.000 2.418 194 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.217 194 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.217 194 G C 1.757 176.398 174.900 -0.431 0.000 1.158 194 G CA 0.547 44.927 45.100 -1.201 0.000 0.771 194 G HN 0.230 nan 8.290 nan 0.000 0.545 195 K N -0.169 120.058 120.400 -0.288 0.000 2.002 195 K HA -0.087 4.232 4.320 -0.001 0.000 0.209 195 K C 2.724 179.257 176.600 -0.112 0.000 1.048 195 K CA 1.383 57.581 56.287 -0.148 0.000 0.930 195 K CB -0.207 32.232 32.500 -0.102 0.000 0.714 195 K HN 0.331 nan 8.250 nan 0.000 0.438 196 Q N -0.946 118.802 119.800 -0.086 0.000 2.170 196 Q HA -0.203 4.137 4.340 -0.001 0.000 0.203 196 Q C 1.782 177.599 176.000 -0.305 0.000 0.976 196 Q CA 1.271 56.907 55.803 -0.279 0.000 0.858 196 Q CB -0.090 28.538 28.738 -0.183 0.000 0.907 196 Q HN 0.404 nan 8.270 nan 0.000 0.433 197 W N 1.536 122.819 121.300 -0.029 0.000 2.409 197 W HA -0.072 4.588 4.660 0.001 0.000 0.299 197 W C 1.743 178.327 176.519 0.109 0.000 1.203 197 W CA 0.864 58.335 57.345 0.210 0.000 1.298 197 W CB -0.084 29.528 29.460 0.252 0.000 1.127 197 W HN -0.121 nan 8.180 nan 0.000 0.528 198 K N 0.153 120.558 120.400 0.010 0.000 2.044 198 K HA -0.225 4.095 4.320 -0.001 0.000 0.210 198 K C 2.134 178.741 176.600 0.013 0.000 1.049 198 K CA 2.493 58.759 56.287 -0.036 0.000 0.927 198 K CB -0.732 31.767 32.500 -0.002 0.000 0.713 198 K HN 0.371 nan 8.250 nan 0.000 0.443 199 E N 0.537 120.707 120.200 -0.050 0.000 2.106 199 E HA -0.141 4.209 4.350 -0.001 0.000 0.192 199 E C 1.786 178.436 176.600 0.083 0.000 0.984 199 E CA 1.075 57.449 56.400 -0.044 0.000 0.806 199 E CB -0.672 28.931 29.700 -0.162 0.000 0.750 199 E HN 0.194 nan 8.360 nan 0.000 0.458 200 F N 0.111 120.107 119.950 0.076 0.000 2.293 200 F HA 0.136 4.663 4.527 -0.001 0.000 0.300 200 F C 2.104 178.010 175.800 0.177 0.000 1.086 200 F CA 0.596 58.654 58.000 0.097 0.000 1.375 200 F CB 0.019 39.100 39.000 0.135 0.000 1.045 200 F HN 0.130 nan 8.300 nan 0.000 0.516 201 L N -1.165 120.240 121.223 0.303 0.000 2.664 201 L HA 0.093 4.432 4.340 -0.001 0.000 0.233 201 L C 0.048 177.052 176.870 0.223 0.000 1.113 201 L CA 0.146 55.131 54.840 0.242 0.000 0.896 201 L CB -0.129 41.956 42.059 0.043 0.000 1.163 201 L HN -0.057 nan 8.230 nan 0.000 0.497 202 D N -0.367 120.144 120.400 0.184 0.000 2.870 202 D HA -0.256 4.384 4.640 -0.001 0.000 0.228 202 D C -0.143 176.230 176.300 0.122 0.000 1.147 202 D CA 0.846 54.926 54.000 0.133 0.000 0.757 202 D CB -1.397 39.480 40.800 0.128 0.000 1.091 202 D HN 0.228 nan 8.370 nan 0.000 0.429 203 Y N 1.077 121.363 120.300 -0.025 0.000 2.425 203 Y HA 0.255 4.805 4.550 -0.000 0.000 0.331 203 Y C 1.298 177.158 175.900 -0.066 0.000 1.157 203 Y CA 0.114 58.167 58.100 -0.079 0.000 1.372 203 Y CB 0.643 39.001 38.460 -0.170 0.000 1.253 203 Y HN -0.108 nan 8.280 nan 0.000 0.536 204 N N 2.911 121.339 118.700 -0.453 0.000 2.377 204 N HA 0.105 4.845 4.740 -0.001 0.000 0.259 204 N C -1.301 173.989 175.510 -0.366 0.000 1.332 204 N CA -0.039 52.840 53.050 -0.284 0.000 0.877 204 N CB 0.297 38.675 38.487 -0.182 0.000 1.299 204 N HN 0.584 nan 8.380 nan 0.000 0.501 205 E N -0.618 119.213 120.200 -0.614 0.000 2.334 205 E HA 0.324 4.674 4.350 -0.001 0.000 0.256 205 E C -0.250 176.337 176.600 -0.022 0.000 0.958 205 E CA -0.571 55.635 56.400 -0.323 0.000 0.821 205 E CB 0.552 30.025 29.700 -0.378 0.000 1.269 205 E HN 0.267 nan 8.360 nan 0.000 0.413 206 T N -1.405 113.192 114.554 0.072 0.000 2.869 206 T HA 0.590 4.940 4.350 -0.001 0.000 0.295 206 T C 0.512 175.383 174.700 0.286 0.000 0.987 206 T CA -0.703 61.497 62.100 0.166 0.000 1.109 206 T CB 0.073 69.019 68.868 0.129 0.000 0.932 206 T HN 0.457 nan 8.240 nan 0.000 0.518 207 M N 1.518 121.323 119.600 0.342 0.000 2.528 207 M HA 0.814 5.294 4.480 -0.001 0.000 0.321 207 M C -0.173 176.478 176.300 0.584 0.000 1.153 207 M CA -0.956 54.598 55.300 0.423 0.000 0.951 207 M CB 2.105 34.929 32.600 0.374 0.000 1.705 207 M HN 0.723 nan 8.290 nan 0.000 0.451 208 G N 1.414 110.514 108.800 0.500 0.000 2.454 208 G HA2 0.694 4.653 3.960 -0.001 0.000 0.329 208 G HA3 0.694 4.653 3.960 -0.001 0.000 0.329 208 G C -2.254 172.730 174.900 0.140 0.000 1.177 208 G CA -0.596 44.721 45.100 0.362 0.000 0.951 208 G HN 0.722 nan 8.290 nan 0.000 0.485 209 F N 1.580 121.233 119.950 -0.495 0.000 2.402 209 F HA 0.635 5.161 4.527 -0.001 0.000 0.355 209 F C -0.196 175.318 175.800 -0.477 0.000 1.123 209 F CA -1.083 56.404 58.000 -0.854 0.000 1.021 209 F CB 1.091 39.216 39.000 -1.459 0.000 1.160 209 F HN 0.176 nan 8.300 nan 0.000 0.451 210 I N 6.679 126.847 120.570 -0.669 0.000 2.354 210 I HA 0.211 4.381 4.170 -0.001 0.000 0.292 210 I C -0.699 175.050 176.117 -0.614 0.000 0.989 210 I CA -0.842 60.174 61.300 -0.473 0.000 1.188 210 I CB 0.885 38.678 38.000 -0.345 0.000 1.342 210 I HN 0.345 nan 8.210 nan 0.000 0.457 211 F N 5.282 124.871 119.950 -0.603 0.000 2.578 211 F HA 0.061 4.588 4.527 -0.000 0.000 0.376 211 F C 1.808 177.253 175.800 -0.591 0.000 1.085 211 F CA 0.073 57.756 58.000 -0.529 0.000 1.260 211 F CB -0.022 38.784 39.000 -0.323 0.000 1.095 211 F HN 0.457 nan 8.300 nan 0.000 0.573 212 H N 1.251 120.027 119.070 -0.490 0.000 2.421 212 H HA -0.152 4.404 4.556 -0.001 0.000 0.298 212 H C 1.796 176.737 175.328 -0.646 0.000 1.087 212 H CA 1.810 57.401 56.048 -0.762 0.000 1.330 212 H CB -0.212 29.186 29.762 -0.608 0.000 1.388 212 H HN 0.615 nan 8.280 nan 0.000 0.526 213 D N 0.263 120.534 120.400 -0.214 0.000 2.144 213 D HA -0.108 4.532 4.640 -0.001 0.000 0.200 213 D C 1.500 177.683 176.300 -0.196 0.000 0.978 213 D CA 0.917 54.826 54.000 -0.152 0.000 0.833 213 D CB 0.021 40.796 40.800 -0.042 0.000 0.961 213 D HN 0.176 nan 8.370 nan 0.000 0.470 214 D N -0.515 119.776 120.400 -0.181 0.000 2.117 214 D HA -0.035 4.605 4.640 -0.001 0.000 0.198 214 D C 1.896 177.997 176.300 -0.333 0.000 0.982 214 D CA 1.355 55.223 54.000 -0.220 0.000 0.828 214 D CB -0.384 40.285 40.800 -0.218 0.000 0.967 214 D HN 0.265 nan 8.370 nan 0.000 0.464 215 A N 0.425 122.924 122.820 -0.535 0.000 1.969 215 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 215 A C 2.076 179.109 177.584 -0.918 0.000 1.169 215 A CA 0.999 52.547 52.037 -0.816 0.000 0.635 215 A CB -0.172 18.063 19.000 -1.274 0.000 0.810 215 A HN 0.090 nan 8.150 nan 0.000 0.445 216 R N 0.097 120.148 120.500 -0.748 0.000 2.056 216 R HA 0.128 4.467 4.340 -0.001 0.000 0.220 216 R C 1.659 177.862 176.300 -0.161 0.000 1.187 216 R CA 1.009 56.913 56.100 -0.326 0.000 0.932 216 R CB -0.777 29.427 30.300 -0.160 0.000 0.821 216 R HN 0.420 nan 8.270 nan 0.000 0.449 223 K N 0.934 121.238 120.400 -0.161 0.000 2.156 223 K HA 0.526 4.845 4.320 -0.001 0.000 0.254 223 K C -0.038 176.446 176.600 -0.193 0.000 0.950 223 K CA -0.545 55.652 56.287 -0.151 0.000 0.849 223 K CB 1.034 33.444 32.500 -0.150 0.000 1.100 223 K HN 0.761 nan 8.250 nan 0.000 0.434 224 N N 1.687 120.304 118.700 -0.138 0.000 2.440 224 N HA -0.030 4.710 4.740 -0.001 0.000 0.265 224 N C 0.327 175.715 175.510 -0.203 0.000 1.239 224 N CA 0.085 53.053 53.050 -0.136 0.000 0.909 224 N CB 0.666 39.138 38.487 -0.026 0.000 1.066 224 N HN 0.320 nan 8.380 nan 0.000 0.474 225 K N 1.709 121.899 120.400 -0.350 0.000 2.242 225 K HA 0.109 4.428 4.320 -0.001 0.000 0.200 225 K C -0.769 175.614 176.600 -0.362 0.000 1.050 225 K CA 0.864 56.818 56.287 -0.555 0.000 0.981 225 K CB 0.353 32.185 32.500 -1.113 0.000 0.795 225 K HN 0.470 nan 8.250 nan 0.000 0.477 226 Y N -1.190 119.104 120.300 -0.009 0.000 2.499 226 Y HA 0.558 5.108 4.550 -0.001 0.000 0.347 226 Y C -0.626 175.385 175.900 0.185 0.000 0.987 226 Y CA -1.875 56.265 58.100 0.067 0.000 1.044 226 Y CB 1.590 40.085 38.460 0.058 0.000 1.245 226 Y HN -0.456 nan 8.280 nan 0.000 0.461 227 V N 3.326 123.501 119.914 0.435 0.000 2.709 227 V HA 0.807 4.927 4.120 -0.001 0.000 0.308 227 V C -0.517 175.806 176.094 0.382 0.000 1.062 227 V CA -0.805 61.744 62.300 0.416 0.000 0.901 227 V CB 1.868 33.834 31.823 0.239 0.000 1.003 227 V HN 0.741 nan 8.190 nan 0.000 0.425 228 V N 0.000 120.133 119.914 0.364 0.000 2.409 228 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 228 V CA 0.000 62.397 62.300 0.161 0.000 1.235 228 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 228 V HN 0.000 nan 8.190 nan 0.000 0.556