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 2a68_1_O DATA FIRST_RESID 2 DATA SEQUENCE AEPGIDKLFG MVDSKYRLTV VVAKRAQQLL RHGFKNTVLE PEERPKMQTL DATA SEQUENCE EGLFDDPNAE TWAMKELLTG RLVFGENLVP EDRLQKEMER IYPGE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.572 177.584 -0.019 0.000 1.274 2 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 3 E N 0.844 121.024 120.200 -0.035 0.000 2.248 3 E HA 0.540 4.890 4.350 0.000 0.000 0.272 3 E C -2.499 174.073 176.600 -0.046 0.000 1.008 3 E CA -1.765 54.610 56.400 -0.042 0.000 0.856 3 E CB 0.036 29.698 29.700 -0.062 0.000 1.120 3 E HN 0.327 nan 8.360 nan 0.000 0.397 4 P HA 0.033 nan 4.420 nan 0.000 0.262 4 P C 0.380 177.650 177.300 -0.050 0.000 1.182 4 P CA 0.431 63.509 63.100 -0.036 0.000 0.761 4 P CB 0.217 31.899 31.700 -0.030 0.000 0.795 5 G N 3.466 112.244 108.800 -0.038 0.000 2.447 5 G HA2 -0.312 3.648 3.960 0.000 0.000 0.293 5 G HA3 -0.312 3.648 3.960 0.000 0.000 0.293 5 G C 0.911 175.770 174.900 -0.069 0.000 0.894 5 G CA 0.496 45.574 45.100 -0.036 0.000 1.066 5 G HN 0.643 nan 8.290 nan 0.000 0.503 6 I N -0.978 119.529 120.570 -0.104 0.000 2.423 6 I HA -0.106 4.064 4.170 0.000 0.000 0.254 6 I C 2.064 178.059 176.117 -0.202 0.000 1.151 6 I CA 2.151 63.314 61.300 -0.228 0.000 1.421 6 I CB 0.042 37.881 38.000 -0.268 0.000 1.079 6 I HN 0.292 nan 8.210 nan 0.000 0.431 7 D N 0.823 121.211 120.400 -0.019 0.000 2.091 7 D HA -0.165 4.475 4.640 0.000 0.000 0.199 7 D C 2.134 178.498 176.300 0.107 0.000 0.980 7 D CA 1.305 55.378 54.000 0.121 0.000 0.831 7 D CB -0.187 40.675 40.800 0.102 0.000 0.987 7 D HN 0.398 nan 8.370 nan 0.000 0.460 8 K N 0.657 121.083 120.400 0.043 0.000 2.059 8 K HA -0.143 4.177 4.320 0.000 0.000 0.212 8 K C 2.379 179.002 176.600 0.039 0.000 1.050 8 K CA 0.857 57.166 56.287 0.038 0.000 0.927 8 K CB -0.253 32.254 32.500 0.011 0.000 0.714 8 K HN 0.137 nan 8.250 nan 0.000 0.447 9 L N 0.005 121.223 121.223 -0.009 0.000 1.976 9 L HA -0.172 4.168 4.340 0.000 0.000 0.209 9 L C 2.430 179.335 176.870 0.060 0.000 1.071 9 L CA 1.481 56.296 54.840 -0.042 0.000 0.746 9 L CB -0.589 41.379 42.059 -0.151 0.000 0.890 9 L HN 0.160 nan 8.230 nan 0.000 0.432 10 F N 0.335 120.280 119.950 -0.009 0.000 2.115 10 F HA -0.293 4.234 4.527 0.000 0.000 0.300 10 F C 2.445 178.253 175.800 0.014 0.000 1.092 10 F CA 0.854 58.857 58.000 0.005 0.000 1.245 10 F CB -0.506 38.504 39.000 0.015 0.000 0.995 10 F HN 0.186 nan 8.300 nan 0.000 0.481 11 G N -0.880 108.062 108.800 0.237 0.000 2.432 11 G HA2 -0.240 3.720 3.960 0.000 0.000 0.219 11 G HA3 -0.240 3.720 3.960 0.000 0.000 0.219 11 G C 1.470 176.446 174.900 0.126 0.000 1.135 11 G CA 0.298 45.481 45.100 0.140 0.000 0.767 11 G HN 0.216 nan 8.290 nan 0.000 0.550 12 M N 0.927 120.601 119.600 0.122 0.000 2.619 12 M HA 0.121 4.601 4.480 0.000 0.000 0.251 12 M C 0.707 177.151 176.300 0.240 0.000 1.106 12 M CA 0.426 55.816 55.300 0.150 0.000 1.086 12 M CB -0.114 32.541 32.600 0.092 0.000 1.465 12 M HN 0.148 nan 8.290 nan 0.000 0.506 13 V N -2.855 117.169 119.914 0.183 0.000 2.919 13 V HA 0.330 4.450 4.120 0.000 0.000 0.316 13 V C 0.740 176.945 176.094 0.185 0.000 1.077 13 V CA -0.867 61.577 62.300 0.239 0.000 0.977 13 V CB 1.349 33.251 31.823 0.132 0.000 1.039 13 V HN 0.277 nan 8.190 nan 0.000 0.441 14 D N 0.807 121.321 120.400 0.190 0.000 2.194 14 D HA 0.008 4.648 4.640 0.000 0.000 0.204 14 D C 0.844 177.174 176.300 0.049 0.000 0.964 14 D CA 0.796 54.855 54.000 0.098 0.000 0.846 14 D CB 0.618 41.468 40.800 0.083 0.000 0.962 14 D HN 0.496 nan 8.370 nan 0.000 0.490 15 S N -0.615 115.128 115.700 0.072 0.000 2.541 15 S HA 0.211 4.681 4.470 0.000 0.000 0.280 15 S C 0.478 175.125 174.600 0.079 0.000 1.112 15 S CA -0.854 57.352 58.200 0.009 0.000 0.925 15 S CB 2.639 65.826 63.200 -0.020 0.000 1.067 15 S HN 0.075 nan 8.310 nan 0.000 0.479 16 K N 2.984 123.405 120.400 0.035 0.000 2.034 16 K HA -0.166 4.154 4.320 0.000 0.000 0.214 16 K C 1.057 177.935 176.600 0.464 0.000 1.051 16 K CA 2.046 58.486 56.287 0.256 0.000 0.931 16 K CB -0.403 32.190 32.500 0.155 0.000 0.715 16 K HN 0.849 nan 8.250 nan 0.000 0.446 17 Y N -0.209 120.143 120.300 0.087 0.000 2.574 17 Y HA -0.138 4.412 4.550 0.000 0.000 0.294 17 Y C 2.581 178.520 175.900 0.064 0.000 1.142 17 Y CA 0.305 58.450 58.100 0.073 0.000 1.314 17 Y CB -0.055 38.434 38.460 0.049 0.000 0.991 17 Y HN 0.228 nan 8.280 nan 0.000 0.555 18 R N 0.924 121.561 120.500 0.229 0.000 2.062 18 R HA -0.153 4.187 4.340 0.000 0.000 0.229 18 R C 2.224 178.574 176.300 0.084 0.000 1.128 18 R CA 0.975 57.167 56.100 0.154 0.000 0.960 18 R CB -0.448 29.951 30.300 0.166 0.000 0.855 18 R HN 0.310 nan 8.270 nan 0.000 0.432 19 L N 0.924 122.188 121.223 0.067 0.000 2.089 19 L HA -0.208 4.132 4.340 0.000 0.000 0.213 19 L C 1.954 178.807 176.870 -0.029 0.000 1.079 19 L CA 2.174 56.992 54.840 -0.036 0.000 0.758 19 L CB -0.697 41.383 42.059 0.035 0.000 0.891 19 L HN 0.211 nan 8.230 nan 0.000 0.433 20 T N -1.211 113.365 114.554 0.036 0.000 2.777 20 T HA -0.133 4.217 4.350 0.000 0.000 0.266 20 T C 1.856 176.558 174.700 0.004 0.000 1.040 20 T CA 1.633 63.739 62.100 0.009 0.000 1.141 20 T CB -0.222 68.653 68.868 0.012 0.000 0.868 20 T HN 0.285 nan 8.240 nan 0.000 0.444 21 V N 1.248 121.179 119.914 0.028 0.000 2.358 21 V HA -0.126 3.994 4.120 0.000 0.000 0.246 21 V C 2.612 178.717 176.094 0.017 0.000 1.047 21 V CA 1.182 63.501 62.300 0.031 0.000 1.035 21 V CB -1.082 30.777 31.823 0.060 0.000 0.658 21 V HN 0.303 nan 8.190 nan 0.000 0.452 22 V N 0.230 120.142 119.914 -0.004 0.000 2.220 22 V HA -0.251 3.869 4.120 0.000 0.000 0.246 22 V C 2.506 178.581 176.094 -0.032 0.000 1.049 22 V CA 2.205 64.489 62.300 -0.028 0.000 1.003 22 V CB -0.829 30.899 31.823 -0.159 0.000 0.634 22 V HN 0.388 nan 8.190 nan 0.000 0.444 23 V N 0.531 120.411 119.914 -0.056 0.000 2.278 23 V HA -0.340 3.780 4.120 0.000 0.000 0.251 23 V C 2.764 178.851 176.094 -0.012 0.000 1.062 23 V CA 2.397 64.675 62.300 -0.037 0.000 1.038 23 V CB -1.398 30.397 31.823 -0.046 0.000 0.646 23 V HN 0.587 nan 8.190 nan 0.000 0.447 24 A N -0.565 122.249 122.820 -0.010 0.000 1.877 24 A HA -0.281 4.039 4.320 0.000 0.000 0.216 24 A C 2.333 179.917 177.584 -0.001 0.000 1.186 24 A CA 2.297 54.331 52.037 -0.004 0.000 0.620 24 A CB -0.494 18.503 19.000 -0.005 0.000 0.822 24 A HN 0.528 nan 8.150 nan 0.000 0.443 25 K N -1.019 119.384 120.400 0.006 0.000 2.155 25 K HA -0.125 4.195 4.320 0.000 0.000 0.203 25 K C 2.265 178.869 176.600 0.006 0.000 1.052 25 K CA 1.190 57.484 56.287 0.011 0.000 0.948 25 K CB -0.048 32.469 32.500 0.028 0.000 0.728 25 K HN 0.303 nan 8.250 nan 0.000 0.448 26 R N 0.837 121.340 120.500 0.005 0.000 2.075 26 R HA 0.002 4.342 4.340 0.000 0.000 0.232 26 R C 1.808 178.097 176.300 -0.019 0.000 1.126 26 R CA 1.844 57.943 56.100 -0.002 0.000 0.963 26 R CB -0.853 29.447 30.300 0.001 0.000 0.858 26 R HN 0.202 nan 8.270 nan 0.000 0.435 27 A N 0.211 123.029 122.820 -0.002 0.000 1.940 27 A HA -0.222 4.098 4.320 0.000 0.000 0.219 27 A C 2.150 179.729 177.584 -0.007 0.000 1.176 27 A CA 1.682 53.727 52.037 0.013 0.000 0.631 27 A CB -0.569 18.449 19.000 0.030 0.000 0.814 27 A HN 0.531 nan 8.150 nan 0.000 0.446 28 Q N -0.565 119.218 119.800 -0.029 0.000 2.030 28 Q HA -0.286 4.054 4.340 0.000 0.000 0.204 28 Q C 2.387 178.298 176.000 -0.148 0.000 0.986 28 Q CA 2.401 58.166 55.803 -0.063 0.000 0.843 28 Q CB -0.262 28.448 28.738 -0.047 0.000 0.904 28 Q HN 0.952 nan 8.270 nan 0.000 0.420 29 Q N -0.334 119.370 119.800 -0.159 0.000 2.167 29 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 29 Q C 1.817 177.646 176.000 -0.283 0.000 0.970 29 Q CA 1.125 56.729 55.803 -0.331 0.000 0.855 29 Q CB -0.317 28.445 28.738 0.039 0.000 0.911 29 Q HN 0.239 nan 8.270 nan 0.000 0.438 30 L N 0.542 121.662 121.223 -0.172 0.000 2.079 30 L HA -0.126 4.214 4.340 0.000 0.000 0.210 30 L C 2.108 178.936 176.870 -0.069 0.000 1.081 30 L CA 1.641 56.315 54.840 -0.276 0.000 0.752 30 L CB -0.479 41.334 42.059 -0.410 0.000 0.896 30 L HN 0.367 nan 8.230 nan 0.000 0.433 31 L N -2.487 118.786 121.223 0.084 0.000 2.084 31 L HA -0.074 4.266 4.340 0.000 0.000 0.202 31 L C 2.618 179.473 176.870 -0.024 0.000 1.074 31 L CA 0.331 55.262 54.840 0.152 0.000 0.757 31 L CB -0.557 41.518 42.059 0.027 0.000 0.918 31 L HN 0.019 nan 8.230 nan 0.000 0.444 32 R N 0.194 120.583 120.500 -0.185 0.000 2.097 32 R HA -0.149 4.191 4.340 0.000 0.000 0.236 32 R C 2.274 178.488 176.300 -0.144 0.000 1.135 32 R CA 1.606 57.569 56.100 -0.228 0.000 0.934 32 R CB -0.780 29.287 30.300 -0.388 0.000 0.846 32 R HN 0.404 nan 8.270 nan 0.000 0.431 33 H N -0.958 118.122 119.070 0.015 0.000 2.563 33 H HA 0.321 4.877 4.556 0.000 0.000 0.272 33 H C 0.605 175.978 175.328 0.075 0.000 1.005 33 H CA 0.932 56.998 56.048 0.030 0.000 1.171 33 H CB -0.496 29.254 29.762 -0.019 0.000 1.351 33 H HN 0.372 nan 8.280 nan 0.000 0.602 34 G N 0.071 108.945 108.800 0.124 0.000 2.742 34 G HA2 -0.184 3.776 3.960 0.000 0.000 0.686 34 G HA3 -0.184 3.776 3.960 0.000 0.000 0.686 34 G C -0.425 174.565 174.900 0.150 0.000 1.220 34 G CA -0.603 44.586 45.100 0.148 0.000 0.783 34 G HN 0.152 nan 8.290 nan 0.000 0.646 35 F N 0.876 120.798 119.950 -0.046 0.000 2.811 35 F HA 0.266 4.793 4.527 0.000 0.000 0.301 35 F C 2.238 178.007 175.800 -0.051 0.000 1.151 35 F CA 0.516 58.430 58.000 -0.143 0.000 1.412 35 F CB 0.401 39.241 39.000 -0.267 0.000 1.113 35 F HN 0.320 nan 8.300 nan 0.000 0.579 36 K N 0.124 120.598 120.400 0.124 0.000 2.458 36 K HA 0.064 4.384 4.320 0.000 0.000 0.194 36 K C 0.107 176.845 176.600 0.230 0.000 1.024 36 K CA 0.143 56.539 56.287 0.181 0.000 1.108 36 K CB -0.642 31.983 32.500 0.208 0.000 0.846 36 K HN 0.177 nan 8.250 nan 0.000 0.518 37 N N 1.406 120.172 118.700 0.110 0.000 3.085 37 N HA -0.053 4.687 4.740 0.000 0.000 0.313 37 N C -0.198 175.278 175.510 -0.058 0.000 1.277 37 N CA 0.368 53.380 53.050 -0.064 0.000 1.150 37 N CB 0.112 38.391 38.487 -0.347 0.000 1.437 37 N HN -0.019 nan 8.380 nan 0.000 0.558 38 T N -1.688 112.937 114.554 0.120 0.000 2.942 38 T HA 0.397 4.748 4.350 0.000 0.000 0.289 38 T C 1.011 175.775 174.700 0.107 0.000 1.044 38 T CA -0.859 61.315 62.100 0.122 0.000 1.023 38 T CB 1.152 70.189 68.868 0.281 0.000 1.123 38 T HN 0.001 nan 8.240 nan 0.000 0.512 39 V N 1.417 121.365 119.914 0.057 0.000 3.578 39 V HA 0.367 4.487 4.120 0.000 0.000 0.290 39 V C 0.375 176.470 176.094 0.002 0.000 1.376 39 V CA 0.268 62.592 62.300 0.039 0.000 1.083 39 V CB -0.357 31.483 31.823 0.027 0.000 0.911 39 V HN 0.633 nan 8.190 nan 0.000 0.433 40 L N -2.478 118.723 121.223 -0.037 0.000 3.313 40 L HA 0.599 4.939 4.340 0.000 0.000 0.320 40 L C 1.135 177.922 176.870 -0.138 0.000 1.304 40 L CA 0.360 55.150 54.840 -0.083 0.000 0.920 40 L CB -0.125 41.872 42.059 -0.103 0.000 1.357 40 L HN 0.152 nan 8.230 nan 0.000 0.602 41 E N 0.873 121.007 120.200 -0.111 0.000 2.072 41 E HA 0.018 4.368 4.350 0.000 0.000 0.190 41 E C -0.740 175.757 176.600 -0.171 0.000 0.982 41 E CA 0.847 57.153 56.400 -0.156 0.000 0.803 41 E CB -0.537 29.128 29.700 -0.058 0.000 0.755 41 E HN 0.440 nan 8.360 nan 0.000 0.453 42 P HA -0.284 nan 4.420 nan 0.000 0.230 42 P C 0.950 178.157 177.300 -0.155 0.000 0.895 42 P CA 2.088 65.118 63.100 -0.117 0.000 1.085 42 P CB -0.121 31.532 31.700 -0.078 0.000 0.664 43 E N 0.396 120.523 120.200 -0.122 0.000 2.008 43 E HA -0.081 4.269 4.350 0.000 0.000 0.191 43 E C 0.312 176.835 176.600 -0.129 0.000 0.986 43 E CA 1.426 57.758 56.400 -0.113 0.000 0.807 43 E CB -0.810 28.845 29.700 -0.075 0.000 0.766 43 E HN 0.497 nan 8.360 nan 0.000 0.450 44 E N 1.323 121.452 120.200 -0.118 0.000 2.186 44 E HA 0.371 4.721 4.350 0.000 0.000 0.255 44 E C -0.563 175.952 176.600 -0.142 0.000 0.881 44 E CA -0.518 55.816 56.400 -0.109 0.000 0.752 44 E CB 1.402 31.060 29.700 -0.071 0.000 1.176 44 E HN 0.101 nan 8.360 nan 0.000 0.421 45 R N 1.547 121.943 120.500 -0.173 0.000 3.080 45 R HA 0.605 4.945 4.340 0.000 0.000 0.248 45 R C -2.956 173.232 176.300 -0.187 0.000 1.324 45 R CA -2.291 53.662 56.100 -0.246 0.000 1.036 45 R CB -1.322 28.774 30.300 -0.340 0.000 1.360 45 R HN 0.114 nan 8.270 nan 0.000 0.479 46 P HA 0.177 nan 4.420 nan 0.000 0.268 46 P C -1.242 176.163 177.300 0.175 0.000 1.205 46 P CA -0.066 62.921 63.100 -0.188 0.000 0.771 46 P CB 0.470 31.781 31.700 -0.647 0.000 0.858 47 K N 2.092 122.587 120.400 0.159 0.000 2.557 47 K HA 0.648 4.968 4.320 0.000 0.000 0.257 47 K C -1.301 175.323 176.600 0.040 0.000 0.933 47 K CA -0.855 55.526 56.287 0.155 0.000 0.820 47 K CB 2.041 34.688 32.500 0.245 0.000 1.330 47 K HN 0.357 nan 8.250 nan 0.000 0.432 48 M N 1.520 121.088 119.600 -0.052 0.000 2.716 48 M HA 0.238 4.718 4.480 0.000 0.000 0.307 48 M C -0.545 175.700 176.300 -0.092 0.000 1.223 48 M CA -0.415 54.855 55.300 -0.050 0.000 0.871 48 M CB 2.589 35.165 32.600 -0.040 0.000 1.739 48 M HN 0.848 nan 8.290 nan 0.000 0.475 49 Q N -0.056 119.708 119.800 -0.060 0.000 2.179 49 Q HA 0.192 4.532 4.340 0.000 0.000 0.213 49 Q C 0.217 176.183 176.000 -0.057 0.000 0.833 49 Q CA 0.103 55.871 55.803 -0.059 0.000 0.990 49 Q CB 0.481 29.201 28.738 -0.031 0.000 1.132 49 Q HN 0.975 nan 8.270 nan 0.000 0.493 50 T N 0.542 115.059 114.554 -0.062 0.000 2.962 50 T HA 0.001 4.351 4.350 0.000 0.000 0.270 50 T C 0.495 175.163 174.700 -0.053 0.000 1.088 50 T CA 1.066 63.137 62.100 -0.049 0.000 1.127 50 T CB -0.072 68.769 68.868 -0.046 0.000 0.883 50 T HN 0.384 nan 8.240 nan 0.000 0.493 51 L N -2.962 118.213 121.223 -0.080 0.000 2.910 51 L HA 0.634 4.974 4.340 0.000 0.000 0.271 51 L C -0.802 175.969 176.870 -0.164 0.000 1.056 51 L CA -0.759 54.025 54.840 -0.092 0.000 1.006 51 L CB 0.957 42.964 42.059 -0.086 0.000 1.589 51 L HN -0.542 nan 8.230 nan 0.000 0.365 52 E N 0.108 120.156 120.200 -0.253 0.000 2.419 52 E HA 0.252 4.602 4.350 0.000 0.000 0.190 52 E C 1.478 177.468 176.600 -1.016 0.000 1.040 52 E CA 0.602 56.705 56.400 -0.496 0.000 0.900 52 E CB 0.272 29.771 29.700 -0.335 0.000 1.054 52 E HN 0.865 nan 8.360 nan 0.000 0.462 53 G N 1.001 109.463 108.800 -0.563 0.000 2.663 53 G HA2 -0.243 3.717 3.960 0.000 0.000 0.212 53 G HA3 -0.243 3.717 3.960 0.000 0.000 0.212 53 G C 1.341 176.062 174.900 -0.298 0.000 1.142 53 G CA 0.260 45.114 45.100 -0.410 0.000 0.762 53 G HN 0.323 nan 8.290 nan 0.000 0.551 54 L N -0.734 120.291 121.223 -0.330 0.000 2.465 54 L HA 0.224 4.564 4.340 0.000 0.000 0.224 54 L C 2.176 179.254 176.870 0.346 0.000 1.145 54 L CA 0.533 55.395 54.840 0.036 0.000 0.834 54 L CB -0.239 41.890 42.059 0.116 0.000 0.944 54 L HN 0.365 nan 8.230 nan 0.000 0.451 55 F N -0.968 119.135 119.950 0.255 0.000 2.449 55 F HA -0.234 4.293 4.527 0.000 0.000 0.299 55 F C 2.091 178.168 175.800 0.462 0.000 1.092 55 F CA 0.380 58.580 58.000 0.333 0.000 1.446 55 F CB -0.221 38.887 39.000 0.180 0.000 1.084 55 F HN 0.300 nan 8.300 nan 0.000 0.567 56 D N 0.426 121.092 120.400 0.444 0.000 2.845 56 D HA -0.020 4.620 4.640 0.000 0.000 0.272 56 D C 0.040 176.374 176.300 0.056 0.000 1.275 56 D CA 1.204 55.366 54.000 0.269 0.000 1.029 56 D CB 0.137 41.010 40.800 0.122 0.000 1.131 56 D HN 0.255 nan 8.370 nan 0.000 0.423 57 D N -0.720 119.594 120.400 -0.144 0.000 3.216 57 D HA 0.230 4.870 4.640 0.000 0.000 0.348 57 D C -2.082 173.965 176.300 -0.422 0.000 1.407 57 D CA -0.579 53.067 54.000 -0.591 0.000 0.744 57 D CB 1.019 41.439 40.800 -0.633 0.000 1.264 57 D HN 0.092 nan 8.370 nan 0.000 0.543 58 P HA 0.036 nan 4.420 nan 0.000 0.200 58 P C -0.309 176.911 177.300 -0.133 0.000 1.186 58 P CA 0.329 63.368 63.100 -0.102 0.000 0.896 58 P CB 0.323 32.038 31.700 0.024 0.000 0.729 59 N N -1.046 117.658 118.700 0.006 0.000 2.425 59 N HA 0.348 5.088 4.740 0.000 0.000 0.268 59 N C 0.638 176.206 175.510 0.097 0.000 0.991 59 N CA -0.280 52.790 53.050 0.033 0.000 0.931 59 N CB 1.338 39.883 38.487 0.097 0.000 1.130 59 N HN -0.008 nan 8.380 nan 0.000 0.493 60 A N 3.367 126.210 122.820 0.040 0.000 1.835 60 A HA -0.219 4.101 4.320 0.000 0.000 0.215 60 A C 1.726 179.437 177.584 0.210 0.000 1.199 60 A CA 1.638 53.786 52.037 0.184 0.000 0.615 60 A CB -0.581 18.489 19.000 0.117 0.000 0.838 60 A HN 0.864 nan 8.150 nan 0.000 0.444 61 E N -0.152 120.128 120.200 0.134 0.000 2.268 61 E HA -0.070 4.280 4.350 0.000 0.000 0.195 61 E C 1.439 178.133 176.600 0.156 0.000 0.995 61 E CA 1.492 57.961 56.400 0.116 0.000 0.836 61 E CB -1.306 28.425 29.700 0.052 0.000 0.763 61 E HN 0.456 nan 8.360 nan 0.000 0.491 62 T N -0.188 114.489 114.554 0.206 0.000 2.929 62 T HA -0.108 4.242 4.350 0.000 0.000 0.271 62 T C 0.644 175.501 174.700 0.261 0.000 1.085 62 T CA 1.182 63.401 62.100 0.198 0.000 1.125 62 T CB -0.249 68.741 68.868 0.203 0.000 0.874 62 T HN 0.304 nan 8.240 nan 0.000 0.494 63 W N 1.500 122.836 121.300 0.061 0.000 2.519 63 W HA 0.335 4.995 4.660 0.000 0.000 0.313 63 W C 2.831 179.340 176.519 -0.017 0.000 1.156 63 W CA 0.165 57.530 57.345 0.032 0.000 1.394 63 W CB -1.339 28.139 29.460 0.030 0.000 1.154 63 W HN 0.173 nan 8.180 nan 0.000 0.498 64 A N 0.381 123.346 122.820 0.242 0.000 1.909 64 A HA -0.337 3.983 4.320 0.000 0.000 0.221 64 A C 1.974 179.585 177.584 0.046 0.000 1.223 64 A CA 3.048 55.145 52.037 0.100 0.000 0.658 64 A CB -1.073 17.964 19.000 0.060 0.000 0.831 64 A HN 0.332 nan 8.150 nan 0.000 0.462 65 M N -1.372 118.253 119.600 0.040 0.000 2.086 65 M HA -0.146 4.334 4.480 0.000 0.000 0.261 65 M C 2.225 178.517 176.300 -0.013 0.000 1.067 65 M CA 2.049 57.344 55.300 -0.008 0.000 1.116 65 M CB -0.361 32.229 32.600 -0.016 0.000 1.348 65 M HN 0.388 nan 8.290 nan 0.000 0.407 66 K N 1.090 121.490 120.400 0.001 0.000 2.281 66 K HA -0.162 4.158 4.320 0.000 0.000 0.203 66 K C 1.324 177.897 176.600 -0.045 0.000 1.046 66 K CA 1.676 57.941 56.287 -0.038 0.000 0.938 66 K CB -0.062 32.390 32.500 -0.080 0.000 0.737 66 K HN 0.455 nan 8.250 nan 0.000 0.458 67 E N -0.622 119.566 120.200 -0.019 0.000 2.099 67 E HA -0.035 4.315 4.350 0.000 0.000 0.191 67 E C 1.703 178.297 176.600 -0.010 0.000 0.962 67 E CA 0.575 56.966 56.400 -0.016 0.000 0.826 67 E CB -0.176 29.529 29.700 0.008 0.000 0.788 67 E HN 0.107 nan 8.360 nan 0.000 0.461 68 L N 1.347 122.561 121.223 -0.014 0.000 2.129 68 L HA -0.151 4.189 4.340 0.000 0.000 0.212 68 L C 2.106 178.962 176.870 -0.024 0.000 1.087 68 L CA 1.218 56.041 54.840 -0.028 0.000 0.757 68 L CB -0.304 41.709 42.059 -0.078 0.000 0.896 68 L HN 0.143 nan 8.230 nan 0.000 0.434 69 L N -1.347 119.859 121.223 -0.028 0.000 2.265 69 L HA -0.076 4.264 4.340 0.000 0.000 0.215 69 L C 0.914 177.779 176.870 -0.008 0.000 1.117 69 L CA 0.832 55.658 54.840 -0.023 0.000 0.782 69 L CB -0.307 41.733 42.059 -0.031 0.000 0.914 69 L HN 0.234 nan 8.230 nan 0.000 0.441 70 T N -1.418 113.132 114.554 -0.007 0.000 2.847 70 T HA 0.396 4.746 4.350 0.000 0.000 0.279 70 T C 0.721 175.433 174.700 0.020 0.000 0.984 70 T CA -0.096 62.004 62.100 -0.000 0.000 0.988 70 T CB 1.317 70.178 68.868 -0.011 0.000 1.040 70 T HN 0.201 nan 8.240 nan 0.000 0.528 71 G N -0.086 108.729 108.800 0.025 0.000 3.814 71 G HA2 0.156 4.116 3.960 0.000 0.000 0.293 71 G HA3 0.156 4.116 3.960 0.000 0.000 0.293 71 G C 0.937 175.863 174.900 0.043 0.000 1.243 71 G CA -0.427 44.698 45.100 0.043 0.000 1.053 71 G HN 0.534 nan 8.290 nan 0.000 0.562 72 R N -0.746 119.777 120.500 0.039 0.000 2.175 72 R HA 0.252 4.592 4.340 0.000 0.000 0.202 72 R C 0.646 176.977 176.300 0.051 0.000 1.018 72 R CA -0.037 56.085 56.100 0.037 0.000 1.029 72 R CB 0.122 30.437 30.300 0.025 0.000 0.959 72 R HN 0.293 nan 8.270 nan 0.000 0.480 73 L N 1.192 122.455 121.223 0.066 0.000 2.466 73 L HA 0.280 4.620 4.340 0.000 0.000 0.257 73 L C -0.123 176.831 176.870 0.139 0.000 1.189 73 L CA -0.629 54.263 54.840 0.088 0.000 0.813 73 L CB 0.972 43.082 42.059 0.085 0.000 1.118 73 L HN -0.208 nan 8.230 nan 0.000 0.471 74 V N 1.216 121.217 119.914 0.145 0.000 2.524 74 V HA 0.334 4.454 4.120 0.000 0.000 0.297 74 V C -0.738 175.465 176.094 0.183 0.000 1.035 74 V CA -0.503 61.876 62.300 0.132 0.000 0.867 74 V CB 1.147 32.989 31.823 0.033 0.000 1.004 74 V HN 0.543 nan 8.190 nan 0.000 0.426 75 F N 2.061 122.019 119.950 0.013 0.000 2.402 75 F HA 1.000 5.527 4.527 0.000 0.000 0.355 75 F C 0.357 176.167 175.800 0.017 0.000 1.123 75 F CA -0.527 57.483 58.000 0.017 0.000 1.021 75 F CB 1.596 40.610 39.000 0.023 0.000 1.160 75 F HN 0.611 nan 8.300 nan 0.000 0.451 76 G N 2.503 111.271 108.800 -0.053 0.000 2.714 76 G HA2 0.289 4.249 3.960 0.000 0.000 0.292 76 G HA3 0.289 4.249 3.960 0.000 0.000 0.292 76 G C -0.230 174.662 174.900 -0.014 0.000 1.308 76 G CA -0.595 44.433 45.100 -0.119 0.000 0.964 76 G HN 0.571 nan 8.290 nan 0.000 0.484 77 E N -0.447 119.738 120.200 -0.025 0.000 2.107 77 E HA -0.030 4.320 4.350 0.000 0.000 0.191 77 E C 0.023 176.629 176.600 0.010 0.000 0.982 77 E CA 0.768 57.174 56.400 0.009 0.000 0.809 77 E CB 0.242 29.941 29.700 -0.001 0.000 0.756 77 E HN 0.378 nan 8.360 nan 0.000 0.459 78 N N 0.208 118.905 118.700 -0.005 0.000 2.751 78 N HA 0.031 4.771 4.740 0.000 0.000 0.238 78 N C -0.048 175.455 175.510 -0.011 0.000 1.351 78 N CA -0.009 53.040 53.050 -0.002 0.000 0.751 78 N CB 0.857 39.343 38.487 -0.002 0.000 1.342 78 N HN -0.001 nan 8.380 nan 0.000 0.540 79 L N 1.007 122.225 121.223 -0.008 0.000 2.121 79 L HA 0.368 4.708 4.340 0.000 0.000 0.200 79 L C 0.180 177.046 176.870 -0.006 0.000 1.077 79 L CA 1.407 56.239 54.840 -0.014 0.000 0.766 79 L CB 0.281 42.333 42.059 -0.011 0.000 0.931 79 L HN 0.134 nan 8.230 nan 0.000 0.452 80 V N 0.372 120.287 119.914 0.001 0.000 2.531 80 V HA 0.368 4.488 4.120 0.000 0.000 0.301 80 V C -2.222 173.873 176.094 0.002 0.000 1.034 80 V CA -1.694 60.606 62.300 0.000 0.000 0.865 80 V CB 1.170 32.992 31.823 -0.000 0.000 0.995 80 V HN 0.157 nan 8.190 nan 0.000 0.424 81 P HA -0.042 nan 4.420 nan 0.000 0.255 81 P C 0.999 178.301 177.300 0.004 0.000 1.151 81 P CA 0.376 63.478 63.100 0.003 0.000 0.767 81 P CB 0.425 32.126 31.700 0.001 0.000 0.736 82 E N 2.530 122.735 120.200 0.008 0.000 2.181 82 E HA -0.325 4.025 4.350 0.000 0.000 0.225 82 E C 1.208 177.814 176.600 0.010 0.000 1.073 82 E CA 1.911 58.318 56.400 0.011 0.000 0.916 82 E CB -0.552 29.155 29.700 0.012 0.000 0.793 82 E HN 0.610 nan 8.360 nan 0.000 0.472 83 D N -0.381 120.023 120.400 0.007 0.000 2.301 83 D HA -0.028 4.612 4.640 0.000 0.000 0.206 83 D C 1.958 178.259 176.300 0.001 0.000 0.979 83 D CA 0.125 54.129 54.000 0.006 0.000 0.874 83 D CB 0.183 40.988 40.800 0.007 0.000 0.968 83 D HN -0.045 nan 8.370 nan 0.000 0.510 84 R N 0.844 121.344 120.500 -0.001 0.000 2.237 84 R HA -0.026 4.314 4.340 0.000 0.000 0.219 84 R C 2.464 178.756 176.300 -0.013 0.000 1.080 84 R CA 0.488 56.585 56.100 -0.005 0.000 0.995 84 R CB -0.440 29.858 30.300 -0.003 0.000 0.875 84 R HN 0.293 nan 8.270 nan 0.000 0.462 85 L N 0.080 121.294 121.223 -0.016 0.000 2.044 85 L HA -0.158 4.182 4.340 0.000 0.000 0.205 85 L C 2.050 178.879 176.870 -0.068 0.000 1.075 85 L CA 1.621 56.441 54.840 -0.033 0.000 0.747 85 L CB -0.661 41.386 42.059 -0.021 0.000 0.903 85 L HN 0.255 nan 8.230 nan 0.000 0.435 86 Q N 0.381 120.151 119.800 -0.050 0.000 2.226 86 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 86 Q C 2.156 178.116 176.000 -0.067 0.000 0.975 86 Q CA 1.742 57.504 55.803 -0.069 0.000 0.866 86 Q CB -0.468 28.271 28.738 0.001 0.000 0.915 86 Q HN 0.644 nan 8.270 nan 0.000 0.440 87 K N 0.836 121.214 120.400 -0.036 0.000 2.001 87 K HA -0.152 4.168 4.320 0.000 0.000 0.208 87 K C 2.039 178.624 176.600 -0.024 0.000 1.048 87 K CA 1.299 57.574 56.287 -0.020 0.000 0.932 87 K CB 0.072 32.567 32.500 -0.008 0.000 0.715 87 K HN 0.134 nan 8.250 nan 0.000 0.437 88 E N 0.490 120.674 120.200 -0.027 0.000 2.204 88 E HA -0.195 4.155 4.350 0.000 0.000 0.195 88 E C 1.868 178.462 176.600 -0.010 0.000 0.990 88 E CA 1.088 57.481 56.400 -0.011 0.000 0.821 88 E CB -0.041 29.655 29.700 -0.007 0.000 0.750 88 E HN 0.346 nan 8.360 nan 0.000 0.477 89 M N 0.711 120.260 119.600 -0.086 0.000 2.200 89 M HA -0.102 4.378 4.480 0.000 0.000 0.265 89 M C 1.660 177.931 176.300 -0.048 0.000 1.066 89 M CA 1.416 56.627 55.300 -0.148 0.000 1.127 89 M CB 0.181 32.473 32.600 -0.513 0.000 1.379 89 M HN -0.059 nan 8.290 nan 0.000 0.420 90 E N -0.469 119.700 120.200 -0.052 0.000 2.106 90 E HA -0.182 4.168 4.350 0.000 0.000 0.192 90 E C 2.065 178.697 176.600 0.054 0.000 0.984 90 E CA 1.110 57.527 56.400 0.028 0.000 0.806 90 E CB -0.129 29.585 29.700 0.024 0.000 0.750 90 E HN 0.522 nan 8.360 nan 0.000 0.458 91 R N 0.296 120.819 120.500 0.037 0.000 2.096 91 R HA -0.086 4.254 4.340 0.000 0.000 0.235 91 R C 2.073 178.393 176.300 0.034 0.000 1.127 91 R CA 1.197 57.315 56.100 0.031 0.000 0.968 91 R CB -0.119 30.193 30.300 0.020 0.000 0.861 91 R HN 0.216 nan 8.270 nan 0.000 0.440 92 I N -1.681 118.935 120.570 0.078 0.000 3.854 92 I HA 0.007 4.177 4.170 0.000 0.000 0.312 92 I C -0.219 175.843 176.117 -0.091 0.000 1.273 92 I CA 0.062 61.377 61.300 0.025 0.000 1.298 92 I CB 0.491 38.555 38.000 0.107 0.000 1.071 92 I HN -0.024 nan 8.210 nan 0.000 0.428 93 Y N 2.287 122.590 120.300 0.005 0.000 2.345 93 Y HA 0.436 4.986 4.550 0.000 0.000 0.331 93 Y C -2.443 173.483 175.900 0.043 0.000 0.959 93 Y CA -2.876 55.241 58.100 0.030 0.000 1.204 93 Y CB 0.679 39.166 38.460 0.046 0.000 1.135 93 Y HN -0.104 nan 8.280 nan 0.000 0.477 94 P HA 0.635 nan 4.420 nan 0.000 0.285 94 P C 0.575 177.931 177.300 0.093 0.000 1.269 94 P CA -0.211 62.931 63.100 0.071 0.000 0.844 94 P CB 1.893 33.605 31.700 0.020 0.000 1.094 95 G N -1.213 107.634 108.800 0.078 0.000 2.901 95 G HA2 -0.124 3.836 3.960 0.000 0.000 0.194 95 G HA3 -0.124 3.836 3.960 0.000 0.000 0.194 95 G C -0.033 174.906 174.900 0.066 0.000 1.020 95 G CA -0.033 45.113 45.100 0.077 0.000 0.787 95 G HN 0.564 nan 8.290 nan 0.000 0.477 96 E N 0.000 120.244 120.200 0.074 0.000 2.725 96 E HA 0.000 4.350 4.350 0.000 0.000 0.291 96 E CA 0.000 56.436 56.400 0.060 0.000 0.976 96 E CB 0.000 29.727 29.700 0.045 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440