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 1lm8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDVFLMIRRH KTTIFTDAKE SSTVFELKRI VEGILKRPPD EQRLYKDDQL DATA SEQUENCE LDDGKTLGEC GFTSQTARPQ APATVGLAFR ADDTFEALCI EPFSSPPELP DATA SEQUENCE DVMKPQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 D N 1.984 122.375 120.400 -0.016 0.000 2.302 2 D HA 0.672 5.311 4.640 -0.000 0.000 0.248 2 D C 0.458 176.653 176.300 -0.174 0.000 1.094 2 D CA 0.221 54.123 54.000 -0.164 0.000 0.897 2 D CB 2.359 42.983 40.800 -0.293 0.000 1.200 2 D HN 1.068 nan 8.370 nan 0.000 0.429 3 V N -0.860 118.878 119.914 -0.293 0.000 2.555 3 V HA 0.640 4.760 4.120 -0.000 0.000 0.302 3 V C -0.771 175.097 176.094 -0.377 0.000 1.038 3 V CA -0.925 61.291 62.300 -0.141 0.000 0.887 3 V CB 1.179 32.980 31.823 -0.036 0.000 0.991 3 V HN 0.213 nan 8.190 nan 0.000 0.434 4 F N 4.423 124.390 119.950 0.028 0.000 2.427 4 F HA 0.819 5.345 4.527 -0.000 0.000 0.346 4 F C 0.068 175.881 175.800 0.021 0.000 1.120 4 F CA -0.586 57.435 58.000 0.035 0.000 1.033 4 F CB 1.591 40.631 39.000 0.067 0.000 1.126 4 F HN 0.402 nan 8.300 nan 0.000 0.462 5 L N 3.142 124.418 121.223 0.088 0.000 2.283 5 L HA 0.679 5.019 4.340 -0.000 0.000 0.259 5 L C -0.696 176.132 176.870 -0.070 0.000 1.027 5 L CA -0.978 53.855 54.840 -0.011 0.000 0.828 5 L CB 2.304 44.272 42.059 -0.151 0.000 1.380 5 L HN 0.507 nan 8.230 nan 0.000 0.425 6 M N 2.406 121.912 119.600 -0.156 0.000 2.067 6 M HA 0.478 4.958 4.480 -0.000 0.000 0.286 6 M C -1.276 174.901 176.300 -0.206 0.000 0.922 6 M CA -0.239 54.855 55.300 -0.343 0.000 0.937 6 M CB 1.956 34.332 32.600 -0.373 0.000 1.550 6 M HN 0.389 nan 8.290 nan 0.000 0.433 7 I N 4.403 124.858 120.570 -0.190 0.000 2.304 7 I HA 0.376 4.546 4.170 -0.000 0.000 0.291 7 I C -0.106 175.934 176.117 -0.129 0.000 1.018 7 I CA -0.376 60.845 61.300 -0.131 0.000 1.260 7 I CB 0.573 38.505 38.000 -0.113 0.000 1.390 7 I HN 0.568 nan 8.210 nan 0.000 0.475 8 R N 6.434 126.865 120.500 -0.115 0.000 2.599 8 R HA 0.679 5.019 4.340 -0.000 0.000 0.295 8 R C -0.564 175.659 176.300 -0.128 0.000 0.963 8 R CA -0.961 55.072 56.100 -0.112 0.000 0.883 8 R CB 2.781 33.011 30.300 -0.117 0.000 1.171 8 R HN 0.527 nan 8.270 nan 0.000 0.450 9 R N 2.532 122.952 120.500 -0.132 0.000 2.522 9 R HA 0.191 4.531 4.340 -0.000 0.000 0.283 9 R C -0.523 175.743 176.300 -0.057 0.000 1.074 9 R CA -0.320 55.665 56.100 -0.192 0.000 0.925 9 R CB 0.589 30.640 30.300 -0.414 0.000 1.205 9 R HN 0.853 nan 8.270 nan 0.000 0.436 10 H N 2.301 121.304 119.070 -0.111 0.000 1.452 10 H HA -0.265 4.291 4.556 -0.000 0.000 0.090 10 H C -0.117 175.181 175.328 -0.050 0.000 0.740 10 H CA 1.963 57.967 56.048 -0.073 0.000 1.901 10 H CB -0.531 29.203 29.762 -0.047 0.000 2.257 10 H HN 0.661 nan 8.280 nan 0.000 0.961 11 K N 1.405 121.897 120.400 0.153 0.000 2.493 11 K HA 0.254 4.574 4.320 -0.000 0.000 0.207 11 K C -0.403 176.260 176.600 0.106 0.000 1.033 11 K CA 0.295 56.644 56.287 0.103 0.000 1.161 11 K CB 0.608 33.164 32.500 0.094 0.000 0.873 11 K HN 0.256 nan 8.250 nan 0.000 0.491 12 T N 0.623 115.223 114.554 0.076 0.000 2.807 12 T HA 0.227 4.577 4.350 -0.000 0.000 0.279 12 T C -0.452 174.272 174.700 0.040 0.000 0.993 12 T CA -0.582 61.556 62.100 0.064 0.000 0.970 12 T CB 1.931 70.820 68.868 0.036 0.000 0.950 12 T HN 0.110 nan 8.240 nan 0.000 0.441 13 T N 2.020 116.616 114.554 0.070 0.000 2.921 13 T HA 0.692 5.042 4.350 -0.000 0.000 0.297 13 T C -0.973 173.726 174.700 -0.002 0.000 1.013 13 T CA -0.744 61.355 62.100 -0.003 0.000 0.990 13 T CB 0.478 69.342 68.868 -0.006 0.000 1.023 13 T HN 0.473 nan 8.240 nan 0.000 0.447 14 I N 4.262 124.786 120.570 -0.077 0.000 2.354 14 I HA 0.433 4.603 4.170 -0.000 0.000 0.292 14 I C -0.748 175.313 176.117 -0.093 0.000 0.989 14 I CA -0.910 60.386 61.300 -0.006 0.000 1.188 14 I CB 1.133 39.128 38.000 -0.008 0.000 1.342 14 I HN 0.581 nan 8.210 nan 0.000 0.457 15 F N 4.460 124.432 119.950 0.037 0.000 2.405 15 F HA 0.530 5.057 4.527 -0.000 0.000 0.355 15 F C 0.609 176.430 175.800 0.035 0.000 1.121 15 F CA -0.120 57.909 58.000 0.048 0.000 1.112 15 F CB 1.635 40.670 39.000 0.058 0.000 1.126 15 F HN 0.327 nan 8.300 nan 0.000 0.481 16 T N 2.670 117.315 114.554 0.151 0.000 2.802 16 T HA 0.358 4.707 4.350 -0.000 0.000 0.311 16 T C -1.923 172.775 174.700 -0.004 0.000 1.405 16 T CA -0.834 61.309 62.100 0.071 0.000 1.016 16 T CB 1.366 70.234 68.868 0.000 0.000 1.352 16 T HN 0.690 nan 8.240 nan 0.000 0.498 17 D N 0.862 121.201 120.400 -0.101 0.000 2.419 17 D HA 0.754 5.394 4.640 -0.000 0.000 0.234 17 D C -0.758 175.381 176.300 -0.268 0.000 1.014 17 D CA -0.767 53.035 54.000 -0.331 0.000 0.919 17 D CB 2.210 42.640 40.800 -0.616 0.000 1.366 17 D HN 0.841 nan 8.370 nan 0.000 0.490 18 A N 0.682 123.313 122.820 -0.314 0.000 2.610 18 A HA 0.505 4.825 4.320 -0.000 0.000 0.291 18 A C -1.117 176.349 177.584 -0.196 0.000 1.086 18 A CA -0.990 50.921 52.037 -0.210 0.000 0.677 18 A CB 1.405 20.296 19.000 -0.182 0.000 1.278 18 A HN 0.461 nan 8.150 nan 0.000 0.414 19 K N 0.635 120.961 120.400 -0.123 0.000 2.218 19 K HA 0.262 4.582 4.320 -0.000 0.000 0.276 19 K C 0.346 176.914 176.600 -0.054 0.000 1.022 19 K CA -0.286 55.951 56.287 -0.083 0.000 0.946 19 K CB 1.144 33.614 32.500 -0.049 0.000 1.000 19 K HN 0.746 nan 8.250 nan 0.000 0.468 20 E N 0.541 120.726 120.200 -0.025 0.000 2.209 20 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 20 E C 1.470 178.081 176.600 0.018 0.000 0.993 20 E CA 1.610 58.019 56.400 0.015 0.000 0.819 20 E CB 0.069 29.791 29.700 0.037 0.000 0.745 20 E HN 0.606 nan 8.360 nan 0.000 0.477 21 S N 0.292 115.996 115.700 0.005 0.000 2.562 21 S HA -0.012 4.458 4.470 -0.000 0.000 0.221 21 S C 1.056 175.660 174.600 0.007 0.000 0.975 21 S CA -0.030 58.176 58.200 0.010 0.000 0.918 21 S CB -0.041 63.163 63.200 0.007 0.000 0.772 21 S HN 0.142 nan 8.310 nan 0.000 0.531 22 S N 2.052 117.749 115.700 -0.006 0.000 2.614 22 S HA 0.501 4.971 4.470 -0.000 0.000 0.265 22 S C 0.352 174.959 174.600 0.011 0.000 1.303 22 S CA -0.215 57.983 58.200 -0.003 0.000 1.000 22 S CB 0.645 63.829 63.200 -0.027 0.000 0.935 22 S HN 0.557 nan 8.310 nan 0.000 0.551 23 T N -1.506 113.068 114.554 0.033 0.000 2.881 23 T HA 0.414 4.764 4.350 -0.000 0.000 0.278 23 T C 1.243 175.972 174.700 0.048 0.000 0.982 23 T CA -0.746 61.388 62.100 0.056 0.000 0.989 23 T CB 0.736 69.662 68.868 0.097 0.000 1.058 23 T HN 0.364 nan 8.240 nan 0.000 0.529 24 V N 0.395 120.347 119.914 0.063 0.000 2.343 24 V HA -0.054 4.066 4.120 -0.000 0.000 0.247 24 V C 2.096 178.221 176.094 0.051 0.000 1.051 24 V CA 1.845 64.168 62.300 0.038 0.000 1.036 24 V CB -1.184 30.670 31.823 0.053 0.000 0.654 24 V HN 0.864 nan 8.190 nan 0.000 0.451 25 F N 1.332 121.268 119.950 -0.024 0.000 2.126 25 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 25 F C 2.375 178.161 175.800 -0.023 0.000 1.096 25 F CA 2.081 60.069 58.000 -0.020 0.000 1.255 25 F CB -0.175 38.816 39.000 -0.015 0.000 0.997 25 F HN 0.245 nan 8.300 nan 0.000 0.479 26 E N 0.092 120.327 120.200 0.058 0.000 2.204 26 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 26 E C 2.385 178.914 176.600 -0.118 0.000 0.989 26 E CA 0.910 57.288 56.400 -0.036 0.000 0.824 26 E CB -0.279 29.438 29.700 0.029 0.000 0.756 26 E HN 0.463 nan 8.360 nan 0.000 0.477 27 L N 1.011 122.168 121.223 -0.108 0.000 2.109 27 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 27 L C 2.114 178.895 176.870 -0.148 0.000 1.086 27 L CA 1.267 56.032 54.840 -0.126 0.000 0.760 27 L CB -0.072 41.909 42.059 -0.129 0.000 0.910 27 L HN 0.074 nan 8.230 nan 0.000 0.437 28 K N -0.753 119.532 120.400 -0.192 0.000 2.147 28 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 28 K C 2.090 178.544 176.600 -0.244 0.000 1.049 28 K CA 0.809 56.970 56.287 -0.211 0.000 0.936 28 K CB -0.018 32.321 32.500 -0.269 0.000 0.722 28 K HN 0.202 nan 8.250 nan 0.000 0.446 29 R N 0.783 121.088 120.500 -0.325 0.000 2.096 29 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 29 R C 2.171 178.388 176.300 -0.139 0.000 1.127 29 R CA 0.944 56.892 56.100 -0.253 0.000 0.968 29 R CB -0.512 29.645 30.300 -0.239 0.000 0.861 29 R HN 0.217 nan 8.270 nan 0.000 0.440 30 I N 0.427 120.926 120.570 -0.118 0.000 2.179 30 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 30 I C 2.434 178.516 176.117 -0.058 0.000 1.088 30 I CA 1.060 62.315 61.300 -0.077 0.000 1.357 30 I CB -1.136 36.819 38.000 -0.075 0.000 1.051 30 I HN -0.123 nan 8.210 nan 0.000 0.409 31 V N 0.941 120.818 119.914 -0.062 0.000 2.407 31 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 31 V C 2.573 178.664 176.094 -0.005 0.000 1.055 31 V CA 1.883 64.170 62.300 -0.021 0.000 1.049 31 V CB -0.708 31.110 31.823 -0.008 0.000 0.662 31 V HN 0.485 nan 8.190 nan 0.000 0.455 32 E N 0.594 120.768 120.200 -0.043 0.000 2.110 32 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 32 E C 2.256 178.831 176.600 -0.041 0.000 0.988 32 E CA 1.382 57.751 56.400 -0.050 0.000 0.804 32 E CB -0.423 29.224 29.700 -0.088 0.000 0.745 32 E HN 0.568 nan 8.360 nan 0.000 0.458 33 G N 0.707 109.483 108.800 -0.040 0.000 2.443 33 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.219 33 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.219 33 G C 1.498 176.389 174.900 -0.015 0.000 1.131 33 G CA 0.720 45.803 45.100 -0.029 0.000 0.775 33 G HN 0.255 nan 8.290 nan 0.000 0.547 34 I N -0.419 120.148 120.570 -0.005 0.000 2.556 34 I HA 0.142 4.312 4.170 -0.000 0.000 0.251 34 I C 2.018 178.147 176.117 0.019 0.000 1.105 34 I CA 0.595 61.901 61.300 0.010 0.000 1.436 34 I CB 0.066 38.077 38.000 0.020 0.000 1.139 34 I HN 0.022 nan 8.210 nan 0.000 0.438 35 L N 0.516 121.758 121.223 0.031 0.000 2.640 35 L HA 0.179 4.519 4.340 -0.000 0.000 0.230 35 L C 0.072 176.918 176.870 -0.040 0.000 1.123 35 L CA -0.087 54.778 54.840 0.042 0.000 0.900 35 L CB 0.086 42.251 42.059 0.176 0.000 1.146 35 L HN 0.133 nan 8.230 nan 0.000 0.484 36 K N 1.400 121.769 120.400 -0.052 0.000 3.096 36 K HA -0.155 4.165 4.320 -0.000 0.000 0.266 36 K C -0.446 176.062 176.600 -0.155 0.000 1.043 36 K CA 0.844 57.078 56.287 -0.088 0.000 0.758 36 K CB -1.659 30.796 32.500 -0.075 0.000 1.260 36 K HN 0.446 nan 8.250 nan 0.000 0.481 37 R N 0.270 120.666 120.500 -0.174 0.000 2.514 37 R HA 0.289 4.629 4.340 -0.000 0.000 0.296 37 R C -2.380 173.847 176.300 -0.122 0.000 1.012 37 R CA -1.858 54.096 56.100 -0.243 0.000 0.897 37 R CB 2.450 32.404 30.300 -0.577 0.000 1.184 37 R HN -0.081 nan 8.270 nan 0.000 0.440 38 P HA 0.051 nan 4.420 nan 0.000 0.269 38 P C -2.187 175.086 177.300 -0.046 0.000 1.217 38 P CA -1.017 62.046 63.100 -0.062 0.000 0.783 38 P CB 0.647 32.327 31.700 -0.035 0.000 0.898 39 P HA -0.193 nan 4.420 nan 0.000 0.216 39 P C 0.865 178.184 177.300 0.032 0.000 1.150 39 P CA 1.778 64.828 63.100 -0.084 0.000 0.843 39 P CB -0.333 31.211 31.700 -0.260 0.000 0.787 40 D N -1.054 119.385 120.400 0.065 0.000 2.363 40 D HA -0.106 4.534 4.640 -0.000 0.000 0.226 40 D C 0.973 177.308 176.300 0.059 0.000 1.020 40 D CA 0.640 54.686 54.000 0.076 0.000 0.892 40 D CB -0.805 40.042 40.800 0.079 0.000 0.900 40 D HN 0.275 nan 8.370 nan 0.000 0.531 41 E N -0.695 119.534 120.200 0.049 0.000 2.583 41 E HA 0.137 4.487 4.350 -0.000 0.000 0.213 41 E C -0.066 176.625 176.600 0.151 0.000 0.989 41 E CA -0.178 56.258 56.400 0.060 0.000 0.991 41 E CB 0.651 30.341 29.700 -0.016 0.000 1.040 41 E HN 0.305 nan 8.360 nan 0.000 0.481 42 Q N 0.719 120.600 119.800 0.135 0.000 2.345 42 Q HA 0.496 4.836 4.340 -0.000 0.000 0.268 42 Q C -0.549 175.485 176.000 0.056 0.000 1.054 42 Q CA -0.620 55.281 55.803 0.162 0.000 0.835 42 Q CB 2.255 31.064 28.738 0.119 0.000 1.339 42 Q HN -0.081 nan 8.270 nan 0.000 0.447 43 R N 1.961 122.466 120.500 0.009 0.000 2.476 43 R HA 0.504 4.844 4.340 -0.000 0.000 0.305 43 R C -1.058 175.140 176.300 -0.170 0.000 0.965 43 R CA -0.512 55.528 56.100 -0.101 0.000 0.867 43 R CB 1.287 31.573 30.300 -0.022 0.000 1.176 43 R HN 0.448 nan 8.270 nan 0.000 0.447 44 L N 3.484 124.548 121.223 -0.267 0.000 2.325 44 L HA 0.585 4.925 4.340 -0.000 0.000 0.278 44 L C -0.942 175.750 176.870 -0.296 0.000 1.023 44 L CA -0.945 53.799 54.840 -0.161 0.000 0.811 44 L CB 1.057 43.065 42.059 -0.084 0.000 1.249 44 L HN 0.490 nan 8.230 nan 0.000 0.431 45 Y N 0.875 121.195 120.300 0.033 0.000 2.545 45 Y HA 0.408 4.958 4.550 -0.000 0.000 0.348 45 Y C -0.284 175.682 175.900 0.109 0.000 1.002 45 Y CA -0.955 57.180 58.100 0.058 0.000 1.039 45 Y CB 2.152 40.627 38.460 0.025 0.000 1.271 45 Y HN 0.357 nan 8.280 nan 0.000 0.467 46 K N 2.828 123.388 120.400 0.267 0.000 2.464 46 K HA 0.312 4.632 4.320 -0.000 0.000 0.252 46 K C -0.967 175.692 176.600 0.098 0.000 1.000 46 K CA -0.199 56.184 56.287 0.161 0.000 0.951 46 K CB 0.281 32.758 32.500 -0.039 0.000 1.183 46 K HN 0.829 nan 8.250 nan 0.000 0.445 47 D N 1.844 122.292 120.400 0.080 0.000 3.935 47 D HA -0.234 4.406 4.640 -0.000 0.000 0.149 47 D C -0.160 176.166 176.300 0.042 0.000 0.932 47 D CA 1.225 55.242 54.000 0.030 0.000 1.083 47 D CB -0.379 40.423 40.800 0.004 0.000 0.549 47 D HN 0.711 nan 8.370 nan 0.000 0.577 48 D N 0.861 121.284 120.400 0.038 0.000 2.363 48 D HA 0.031 4.671 4.640 -0.000 0.000 0.214 48 D C 0.390 176.817 176.300 0.212 0.000 1.093 48 D CA 0.195 54.220 54.000 0.041 0.000 0.837 48 D CB 0.242 41.039 40.800 -0.004 0.000 0.948 48 D HN 0.132 nan 8.370 nan 0.000 0.507 49 Q N 1.499 121.435 119.800 0.227 0.000 2.296 49 Q HA 0.207 4.547 4.340 -0.000 0.000 0.257 49 Q C -0.645 175.488 176.000 0.221 0.000 0.942 49 Q CA -0.323 55.598 55.803 0.197 0.000 0.939 49 Q CB 0.911 29.699 28.738 0.083 0.000 1.198 49 Q HN 0.132 nan 8.270 nan 0.000 0.429 50 L N 5.812 127.098 121.223 0.105 0.000 2.410 50 L HA 0.235 4.575 4.340 -0.000 0.000 0.273 50 L C -0.787 176.002 176.870 -0.134 0.000 1.144 50 L CA -0.247 54.429 54.840 -0.274 0.000 0.863 50 L CB 0.330 42.262 42.059 -0.211 0.000 1.140 50 L HN 0.739 nan 8.230 nan 0.000 0.463 51 L N 4.852 125.980 121.223 -0.158 0.000 2.290 51 L HA 0.231 4.571 4.340 -0.000 0.000 0.284 51 L C -0.006 176.844 176.870 -0.034 0.000 1.078 51 L CA -0.677 54.141 54.840 -0.037 0.000 0.815 51 L CB 0.729 42.803 42.059 0.025 0.000 1.162 51 L HN 0.517 nan 8.230 nan 0.000 0.435 52 D N 2.383 122.783 120.400 0.000 0.000 2.350 52 D HA -0.012 4.628 4.640 -0.000 0.000 0.249 52 D C 0.536 176.858 176.300 0.036 0.000 1.119 52 D CA -0.234 53.772 54.000 0.011 0.000 0.886 52 D CB 1.596 42.404 40.800 0.012 0.000 1.195 52 D HN 0.484 nan 8.370 nan 0.000 0.437 53 D N 2.196 122.629 120.400 0.055 0.000 2.149 53 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 53 D C 1.982 178.340 176.300 0.097 0.000 1.001 53 D CA 1.237 55.307 54.000 0.116 0.000 0.849 53 D CB -0.111 40.774 40.800 0.143 0.000 0.939 53 D HN 0.632 nan 8.370 nan 0.000 0.449 54 G N -0.312 108.510 108.800 0.037 0.000 2.813 54 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.209 54 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.209 54 G C 0.569 175.484 174.900 0.026 0.000 1.150 54 G CA -0.052 45.057 45.100 0.014 0.000 0.785 54 G HN 0.188 nan 8.290 nan 0.000 0.535 55 K N 1.076 121.499 120.400 0.038 0.000 2.118 55 K HA 0.401 4.721 4.320 -0.000 0.000 0.264 55 K C 0.567 177.200 176.600 0.054 0.000 1.000 55 K CA -0.291 56.021 56.287 0.041 0.000 0.929 55 K CB 1.015 33.541 32.500 0.044 0.000 1.021 55 K HN 0.154 nan 8.250 nan 0.000 0.463 56 T N -1.154 113.431 114.554 0.052 0.000 2.849 56 T HA 0.180 4.530 4.350 -0.000 0.000 0.284 56 T C 1.506 176.260 174.700 0.089 0.000 1.004 56 T CA -0.723 61.410 62.100 0.055 0.000 1.021 56 T CB 0.468 69.362 68.868 0.043 0.000 1.013 56 T HN 0.446 nan 8.240 nan 0.000 0.527 57 L N 1.260 122.536 121.223 0.088 0.000 2.127 57 L HA 0.033 4.373 4.340 -0.000 0.000 0.211 57 L C 2.962 179.986 176.870 0.257 0.000 1.089 57 L CA 1.618 56.565 54.840 0.178 0.000 0.757 57 L CB -1.217 40.857 42.059 0.024 0.000 0.899 57 L HN 1.003 nan 8.230 nan 0.000 0.434 58 G N -0.071 108.813 108.800 0.140 0.000 2.404 58 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.215 58 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.215 58 G C 1.381 176.330 174.900 0.081 0.000 1.174 58 G CA 0.402 45.568 45.100 0.110 0.000 0.780 58 G HN 0.421 nan 8.290 nan 0.000 0.537 59 E N -0.599 119.642 120.200 0.069 0.000 2.265 59 E HA -0.085 4.265 4.350 -0.000 0.000 0.196 59 E C 2.133 178.758 176.600 0.041 0.000 0.996 59 E CA 0.551 56.978 56.400 0.045 0.000 0.832 59 E CB -0.151 29.572 29.700 0.038 0.000 0.756 59 E HN 0.407 nan 8.360 nan 0.000 0.491 60 C N -0.266 119.083 119.300 0.081 0.000 2.618 60 C HA 0.213 4.673 4.460 -0.000 0.000 0.264 60 C C 1.755 176.683 174.990 -0.102 0.000 1.334 60 C CA 0.554 59.605 59.018 0.055 0.000 1.731 60 C CB -0.737 27.130 27.740 0.212 0.000 1.852 60 C HN 0.730 nan 8.230 nan 0.000 0.566 61 G N -0.493 108.255 108.800 -0.086 0.000 2.184 61 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.206 61 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.206 61 G C -0.069 174.677 174.900 -0.257 0.000 0.995 61 G CA -0.536 44.445 45.100 -0.198 0.000 0.651 61 G HN 0.403 nan 8.290 nan 0.000 0.511 62 F N 2.258 122.217 119.950 0.014 0.000 2.412 62 F HA 0.594 5.121 4.527 -0.000 0.000 0.348 62 F C 1.051 176.863 175.800 0.020 0.000 1.102 62 F CA 0.680 58.691 58.000 0.017 0.000 1.196 62 F CB 1.760 40.766 39.000 0.010 0.000 1.144 62 F HN 0.192 nan 8.300 nan 0.000 0.541 63 T N -2.188 112.482 114.554 0.193 0.000 2.912 63 T HA 0.271 4.621 4.350 -0.000 0.000 0.299 63 T C 0.669 175.453 174.700 0.141 0.000 1.052 63 T CA -0.358 61.819 62.100 0.129 0.000 0.996 63 T CB 1.489 70.404 68.868 0.078 0.000 1.070 63 T HN 0.561 nan 8.240 nan 0.000 0.465 64 S N 1.366 117.141 115.700 0.124 0.000 2.419 64 S HA -0.249 4.221 4.470 -0.000 0.000 0.235 64 S C 1.798 176.481 174.600 0.138 0.000 1.019 64 S CA 1.278 59.569 58.200 0.152 0.000 0.982 64 S CB -0.699 62.583 63.200 0.138 0.000 0.789 64 S HN 0.852 nan 8.310 nan 0.000 0.490 65 Q N 1.474 121.335 119.800 0.100 0.000 2.291 65 Q HA -0.110 4.230 4.340 -0.000 0.000 0.205 65 Q C 1.853 177.900 176.000 0.078 0.000 0.970 65 Q CA 1.740 57.589 55.803 0.077 0.000 0.876 65 Q CB -0.246 28.526 28.738 0.056 0.000 0.935 65 Q HN 0.909 nan 8.270 nan 0.000 0.455 66 T N -3.862 110.750 114.554 0.096 0.000 3.026 66 T HA 0.366 4.715 4.350 -0.000 0.000 0.245 66 T C 0.841 175.620 174.700 0.130 0.000 1.004 66 T CA 0.171 62.328 62.100 0.093 0.000 1.069 66 T CB 0.121 69.034 68.868 0.074 0.000 1.005 66 T HN 0.169 nan 8.240 nan 0.000 0.472 67 A N 2.751 125.679 122.820 0.180 0.000 3.004 67 A HA 0.544 4.864 4.320 -0.000 0.000 0.286 67 A C 0.354 178.111 177.584 0.288 0.000 1.632 67 A CA -0.653 51.522 52.037 0.230 0.000 1.339 67 A CB -0.323 18.831 19.000 0.256 0.000 1.136 67 A HN 0.226 nan 8.150 nan 0.000 0.577 68 R N 1.287 121.903 120.500 0.193 0.000 2.596 68 R HA 0.336 4.676 4.340 -0.000 0.000 0.267 68 R C -1.957 174.310 176.300 -0.056 0.000 1.026 68 R CA -2.227 53.930 56.100 0.094 0.000 1.087 68 R CB 0.403 30.713 30.300 0.016 0.000 1.132 68 R HN 0.178 nan 8.270 nan 0.000 0.531 69 P HA -0.218 nan 4.420 nan 0.000 0.216 69 P C 1.002 178.207 177.300 -0.159 0.000 1.157 69 P CA 1.514 64.271 63.100 -0.573 0.000 0.880 69 P CB 0.258 31.498 31.700 -0.766 0.000 0.791 70 Q N -0.618 119.111 119.800 -0.119 0.000 2.444 70 Q HA 0.115 4.455 4.340 -0.000 0.000 0.206 70 Q C 0.262 176.276 176.000 0.024 0.000 0.948 70 Q CA 0.924 56.703 55.803 -0.040 0.000 0.946 70 Q CB 0.016 28.724 28.738 -0.050 0.000 1.027 70 Q HN 0.126 nan 8.270 nan 0.000 0.513 71 A N 2.265 125.115 122.820 0.049 0.000 3.399 71 A HA 0.398 4.718 4.320 -0.000 0.000 0.262 71 A C -2.695 174.962 177.584 0.122 0.000 1.145 71 A CA -1.069 51.020 52.037 0.087 0.000 0.916 71 A CB 0.566 19.604 19.000 0.063 0.000 1.360 71 A HN 0.124 nan 8.150 nan 0.000 0.628 72 P HA 0.318 nan 4.420 nan 0.000 0.269 72 P C 0.230 177.619 177.300 0.149 0.000 1.215 72 P CA 0.346 63.560 63.100 0.191 0.000 0.780 72 P CB 1.020 32.855 31.700 0.225 0.000 0.898 73 A N 2.661 125.581 122.820 0.167 0.000 2.354 73 A HA 0.427 4.747 4.320 -0.000 0.000 0.269 73 A C 0.347 178.017 177.584 0.144 0.000 1.109 73 A CA -0.157 51.995 52.037 0.192 0.000 0.800 73 A CB -0.284 18.923 19.000 0.344 0.000 1.045 73 A HN 0.504 nan 8.150 nan 0.000 0.489 74 T N 1.760 116.395 114.554 0.134 0.000 2.817 74 T HA 0.457 4.807 4.350 -0.000 0.000 0.293 74 T C -0.280 174.501 174.700 0.136 0.000 0.964 74 T CA -0.100 62.044 62.100 0.073 0.000 1.085 74 T CB 0.775 69.657 68.868 0.024 0.000 0.921 74 T HN 0.395 nan 8.240 nan 0.000 0.502 75 V N 3.246 123.194 119.914 0.056 0.000 2.378 75 V HA 0.584 4.704 4.120 -0.000 0.000 0.288 75 V C 0.850 176.968 176.094 0.040 0.000 1.016 75 V CA -0.931 61.419 62.300 0.083 0.000 0.840 75 V CB 1.571 33.370 31.823 -0.039 0.000 0.994 75 V HN 1.032 nan 8.190 nan 0.000 0.431 76 G N 3.839 112.702 108.800 0.104 0.000 2.467 76 G HA2 0.530 4.490 3.960 -0.000 0.000 0.257 76 G HA3 0.530 4.490 3.960 -0.000 0.000 0.257 76 G C -1.070 173.893 174.900 0.104 0.000 1.227 76 G CA -0.173 44.971 45.100 0.074 0.000 0.835 76 G HN 0.625 nan 8.290 nan 0.000 0.556 77 L N 1.522 122.730 121.223 -0.024 0.000 2.408 77 L HA 0.867 5.207 4.340 -0.000 0.000 0.268 77 L C -0.255 176.467 176.870 -0.247 0.000 0.986 77 L CA -0.681 54.083 54.840 -0.127 0.000 0.820 77 L CB 1.938 43.838 42.059 -0.265 0.000 1.303 77 L HN 0.857 nan 8.230 nan 0.000 0.411 78 A N 4.138 126.829 122.820 -0.214 0.000 2.475 78 A HA 0.806 5.125 4.320 -0.000 0.000 0.301 78 A C -1.539 175.894 177.584 -0.252 0.000 1.059 78 A CA -0.455 51.422 52.037 -0.266 0.000 0.710 78 A CB 0.897 19.862 19.000 -0.057 0.000 1.288 78 A HN 0.618 nan 8.150 nan 0.000 0.408 79 F N 0.598 120.488 119.950 -0.099 0.000 2.458 79 F HA 0.627 5.154 4.527 -0.000 0.000 0.330 79 F C 0.858 176.617 175.800 -0.069 0.000 1.082 79 F CA -0.929 57.024 58.000 -0.077 0.000 0.995 79 F CB 1.747 40.695 39.000 -0.087 0.000 1.170 79 F HN 0.583 nan 8.300 nan 0.000 0.478 80 R N 1.326 121.941 120.500 0.192 0.000 2.531 80 R HA 0.692 5.032 4.340 -0.000 0.000 0.273 80 R C -0.939 175.406 176.300 0.076 0.000 1.070 80 R CA -0.227 55.937 56.100 0.106 0.000 1.112 80 R CB 1.117 31.477 30.300 0.100 0.000 1.049 80 R HN 0.733 nan 8.270 nan 0.000 0.508 81 A N 1.034 123.897 122.820 0.071 0.000 2.423 81 A HA 0.296 4.616 4.320 -0.000 0.000 0.304 81 A C -0.083 177.537 177.584 0.061 0.000 1.104 81 A CA -0.582 51.488 52.037 0.056 0.000 0.757 81 A CB 1.479 20.514 19.000 0.057 0.000 1.313 81 A HN 0.764 nan 8.150 nan 0.000 0.423 82 D N -0.278 120.148 120.400 0.044 0.000 2.277 82 D HA -0.074 4.566 4.640 -0.000 0.000 0.208 82 D C 0.747 177.077 176.300 0.050 0.000 0.962 82 D CA 2.017 56.042 54.000 0.042 0.000 0.865 82 D CB 0.248 41.064 40.800 0.027 0.000 0.939 82 D HN 0.682 nan 8.370 nan 0.000 0.510 83 D N -2.597 117.836 120.400 0.055 0.000 2.525 83 D HA 0.096 4.736 4.640 -0.000 0.000 0.231 83 D C 0.181 176.526 176.300 0.075 0.000 1.216 83 D CA -0.300 53.734 54.000 0.056 0.000 0.813 83 D CB 0.334 41.159 40.800 0.041 0.000 1.108 83 D HN -0.033 nan 8.370 nan 0.000 0.524 84 T N -1.334 113.276 114.554 0.093 0.000 2.887 84 T HA 0.552 4.902 4.350 -0.000 0.000 0.292 84 T C -1.930 172.885 174.700 0.192 0.000 1.087 84 T CA -0.895 61.279 62.100 0.124 0.000 1.009 84 T CB 1.165 70.087 68.868 0.089 0.000 1.203 84 T HN 0.019 nan 8.240 nan 0.000 0.518 85 F N 2.274 122.251 119.950 0.044 0.000 2.426 85 F HA 0.486 5.013 4.527 -0.000 0.000 0.348 85 F C 1.141 176.975 175.800 0.057 0.000 1.124 85 F CA -1.099 56.932 58.000 0.052 0.000 1.008 85 F CB 1.711 40.738 39.000 0.045 0.000 1.139 85 F HN 0.882 nan 8.300 nan 0.000 0.452 86 E N 5.133 125.035 120.200 -0.496 0.000 2.047 86 E HA 0.170 4.520 4.350 -0.000 0.000 0.191 86 E C 0.038 176.410 176.600 -0.379 0.000 0.987 86 E CA 1.233 57.429 56.400 -0.341 0.000 0.799 86 E CB -0.003 29.563 29.700 -0.223 0.000 0.752 86 E HN 0.916 nan 8.360 nan 0.000 0.449 87 A N -0.071 122.315 122.820 -0.724 0.000 2.434 87 A HA -0.151 4.169 4.320 -0.000 0.000 0.686 87 A C -0.370 177.092 177.584 -0.203 0.000 0.138 87 A CA 0.256 52.093 52.037 -0.333 0.000 0.027 87 A CB -1.418 17.535 19.000 -0.077 0.000 3.973 87 A HN 0.385 nan 8.150 nan 0.000 0.548 88 L N 3.567 124.655 121.223 -0.225 0.000 2.584 88 L HA 0.487 4.827 4.340 -0.000 0.000 0.272 88 L C 0.372 177.155 176.870 -0.144 0.000 1.195 88 L CA 1.129 55.826 54.840 -0.239 0.000 0.920 88 L CB 0.686 42.444 42.059 -0.502 0.000 1.173 88 L HN 1.578 nan 8.230 nan 0.000 0.489 89 C N 7.219 126.483 119.300 -0.060 0.000 2.505 89 C HA 0.548 5.008 4.460 -0.000 0.000 0.342 89 C C -0.479 174.513 174.990 0.004 0.000 1.121 89 C CA -0.883 58.111 59.018 -0.039 0.000 1.306 89 C CB -0.059 27.644 27.740 -0.062 0.000 1.897 89 C HN 0.785 nan 8.230 nan 0.000 0.446 90 I N 5.963 126.492 120.570 -0.068 0.000 2.354 90 I HA 0.304 4.474 4.170 -0.000 0.000 0.286 90 I C 0.011 176.056 176.117 -0.120 0.000 1.007 90 I CA -0.159 61.088 61.300 -0.089 0.000 1.167 90 I CB 1.118 39.039 38.000 -0.132 0.000 1.320 90 I HN 0.564 nan 8.210 nan 0.000 0.458 91 E N 7.426 127.565 120.200 -0.102 0.000 2.344 91 E HA 0.221 4.571 4.350 -0.000 0.000 0.270 91 E C -2.152 174.336 176.600 -0.186 0.000 1.021 91 E CA -1.546 54.788 56.400 -0.110 0.000 0.887 91 E CB 0.566 30.232 29.700 -0.056 0.000 0.997 91 E HN 0.282 nan 8.360 nan 0.000 0.429 92 P HA 0.069 nan 4.420 nan 0.000 0.272 92 P C -0.209 177.025 177.300 -0.109 0.000 1.223 92 P CA 0.115 63.093 63.100 -0.203 0.000 0.784 92 P CB 0.364 32.008 31.700 -0.093 0.000 0.923 93 F N -0.414 119.542 119.950 0.010 0.000 2.373 93 F HA 0.144 4.671 4.527 -0.000 0.000 0.302 93 F C 1.727 177.535 175.800 0.013 0.000 1.247 93 F CA -0.597 57.413 58.000 0.018 0.000 1.169 93 F CB 0.315 39.331 39.000 0.027 0.000 1.309 93 F HN 0.303 nan 8.300 nan 0.000 0.537 94 S N -0.160 115.684 115.700 0.239 0.000 2.617 94 S HA 0.355 4.825 4.470 -0.000 0.000 0.259 94 S C -0.474 174.190 174.600 0.106 0.000 1.301 94 S CA -0.948 57.325 58.200 0.122 0.000 0.984 94 S CB 1.159 64.406 63.200 0.079 0.000 0.954 94 S HN 0.452 nan 8.310 nan 0.000 0.572 95 S N 2.061 117.801 115.700 0.066 0.000 2.503 95 S HA 0.658 5.128 4.470 -0.000 0.000 0.301 95 S C -2.160 172.461 174.600 0.035 0.000 1.087 95 S CA -0.963 57.269 58.200 0.052 0.000 1.042 95 S CB 0.980 64.203 63.200 0.040 0.000 1.043 95 S HN 0.815 nan 8.310 nan 0.000 0.489 96 P HA 0.444 nan 4.420 nan 0.000 0.276 96 P C -2.438 174.871 177.300 0.015 0.000 1.252 96 P CA -0.993 62.118 63.100 0.019 0.000 0.802 96 P CB -0.501 31.209 31.700 0.016 0.000 1.035 97 P HA 0.198 nan 4.420 nan 0.000 0.277 97 P C -0.304 177.001 177.300 0.008 0.000 1.276 97 P CA -0.265 62.840 63.100 0.009 0.000 0.788 97 P CB 0.523 32.227 31.700 0.006 0.000 1.114 98 E N 0.175 120.379 120.200 0.007 0.000 2.414 98 E HA 0.049 4.399 4.350 -0.000 0.000 0.263 98 E C -0.159 176.444 176.600 0.005 0.000 1.000 98 E CA -0.352 56.051 56.400 0.006 0.000 0.914 98 E CB -0.033 29.671 29.700 0.005 0.000 0.948 98 E HN 0.281 nan 8.360 nan 0.000 0.444 99 L N 7.406 128.632 121.223 0.005 0.000 2.584 99 L HA 0.154 4.494 4.340 -0.000 0.000 0.272 99 L C -2.045 174.827 176.870 0.003 0.000 1.195 99 L CA -1.073 53.769 54.840 0.004 0.000 0.920 99 L CB -0.052 42.010 42.059 0.004 0.000 1.173 99 L HN 0.630 nan 8.230 nan 0.000 0.489 100 P HA 0.001 nan 4.420 nan 0.000 0.266 100 P C 0.191 177.492 177.300 0.001 0.000 1.195 100 P CA -0.200 62.901 63.100 0.001 0.000 0.768 100 P CB 0.738 32.438 31.700 0.000 0.000 0.838 101 D N 1.863 122.264 120.400 0.001 0.000 2.149 101 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 101 D C 1.812 178.112 176.300 0.001 0.000 1.001 101 D CA 1.296 55.296 54.000 0.001 0.000 0.849 101 D CB -0.394 40.406 40.800 0.001 0.000 0.939 101 D HN 0.129 nan 8.370 nan 0.000 0.449 102 V N 0.745 120.660 119.914 0.000 0.000 2.867 102 V HA -0.167 3.953 4.120 -0.000 0.000 0.260 102 V C 2.141 178.235 176.094 -0.000 0.000 1.099 102 V CA 1.119 63.419 62.300 -0.000 0.000 1.122 102 V CB -0.349 31.474 31.823 -0.001 0.000 0.708 102 V HN 0.229 nan 8.190 nan 0.000 0.490 103 M N -1.329 118.271 119.600 0.000 0.000 2.371 103 M HA 0.162 4.642 4.480 -0.000 0.000 0.246 103 M C 0.489 176.789 176.300 0.001 0.000 1.103 103 M CA 0.328 55.628 55.300 0.000 0.000 1.010 103 M CB 0.336 32.936 32.600 0.000 0.000 1.457 103 M HN 0.107 nan 8.290 nan 0.000 0.486 104 K N 1.405 121.806 120.400 0.001 0.000 2.144 104 K HA 0.276 4.596 4.320 -0.000 0.000 0.270 104 K C -2.284 174.317 176.600 0.001 0.000 1.005 104 K CA -1.672 54.616 56.287 0.002 0.000 0.932 104 K CB 0.236 32.737 32.500 0.002 0.000 1.021 104 K HN -0.211 nan 8.250 nan 0.000 0.462 105 P HA -0.054 nan 4.420 nan 0.000 0.254 105 P C -0.564 176.736 177.300 0.001 0.000 1.467 105 P CA 0.548 63.649 63.100 0.001 0.000 1.281 105 P CB 0.089 31.790 31.700 0.002 0.000 1.754 106 Q N 0.000 119.800 119.800 0.001 0.000 2.315 106 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 106 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 106 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 106 Q HN 0.000 nan 8.270 nan 0.000 0.481