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 3eq5_1_D DATA FIRST_RESID 141 DATA SEQUENCE STELTQTVLE GESISCFQVG GEKRLCLPQV LNSVLREFTL QQINTVCDEL DATA SEQUENCE YIYCSRCTSD QLHILKVLGI LPFNAPSCGL ITLTDAQRLC NALLRP 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 141 S HA 0.000 nan 4.470 nan 0.000 0.327 141 S C 0.000 174.547 174.600 -0.088 0.000 1.055 141 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 141 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 142 T N 1.378 115.918 114.554 -0.023 0.000 3.054 142 T HA 0.352 4.701 4.350 -0.002 0.000 0.255 142 T C 0.072 174.885 174.700 0.189 0.000 1.035 142 T CA -0.003 62.096 62.100 -0.002 0.000 0.941 142 T CB -0.116 68.748 68.868 -0.007 0.000 1.026 142 T HN 0.418 nan 8.240 nan 0.000 0.533 143 E N 1.912 122.229 120.200 0.195 0.000 2.070 143 E HA 0.240 4.589 4.350 -0.002 0.000 0.282 143 E C -0.574 176.166 176.600 0.234 0.000 1.104 143 E CA -0.321 56.186 56.400 0.178 0.000 0.876 143 E CB 0.257 30.019 29.700 0.104 0.000 1.055 143 E HN 0.431 nan 8.360 nan 0.000 0.401 144 L N 4.732 126.047 121.223 0.154 0.000 2.290 144 L HA 0.344 4.683 4.340 -0.002 0.000 0.284 144 L C -0.077 176.732 176.870 -0.102 0.000 1.078 144 L CA 0.196 54.978 54.840 -0.097 0.000 0.815 144 L CB 1.334 43.291 42.059 -0.170 0.000 1.162 144 L HN 0.535 nan 8.230 nan 0.000 0.435 145 T N 3.294 117.759 114.554 -0.150 0.000 2.604 145 T HA 0.563 4.912 4.350 -0.002 0.000 0.267 145 T C -1.590 173.037 174.700 -0.122 0.000 0.923 145 T CA -0.436 61.608 62.100 -0.094 0.000 1.077 145 T CB 1.371 70.214 68.868 -0.043 0.000 1.392 145 T HN 0.787 nan 8.240 nan 0.000 0.531 146 Q N 0.108 119.862 119.800 -0.078 0.000 2.391 146 Q HA 0.659 4.998 4.340 -0.002 0.000 0.279 146 Q C -1.522 174.451 176.000 -0.045 0.000 1.028 146 Q CA -0.970 54.790 55.803 -0.073 0.000 0.836 146 Q CB 1.962 30.662 28.738 -0.065 0.000 1.414 146 Q HN 0.546 nan 8.270 nan 0.000 0.397 147 T N 0.515 115.045 114.554 -0.041 0.000 2.909 147 T HA 0.458 4.807 4.350 -0.002 0.000 0.299 147 T C -1.087 173.601 174.700 -0.020 0.000 1.073 147 T CA -0.469 61.616 62.100 -0.025 0.000 0.999 147 T CB 1.807 70.663 68.868 -0.019 0.000 1.098 147 T HN 0.471 nan 8.240 nan 0.000 0.477 148 V N 5.000 124.906 119.914 -0.014 0.000 2.508 148 V HA 0.480 4.599 4.120 -0.002 0.000 0.281 148 V C -0.158 175.933 176.094 -0.006 0.000 1.041 148 V CA -0.388 61.906 62.300 -0.010 0.000 1.016 148 V CB 0.842 32.661 31.823 -0.007 0.000 0.984 148 V HN 0.695 nan 8.190 nan 0.000 0.478 149 L N 5.044 126.264 121.223 -0.005 0.000 2.404 149 L HA 0.581 4.920 4.340 -0.002 0.000 0.272 149 L C 0.261 177.134 176.870 0.005 0.000 0.980 149 L CA 0.061 54.901 54.840 0.000 0.000 0.836 149 L CB 1.301 43.360 42.059 -0.000 0.000 1.238 149 L HN 0.696 nan 8.230 nan 0.000 0.408 150 E N 4.186 124.391 120.200 0.008 0.000 2.360 150 E HA -0.264 4.085 4.350 -0.002 0.000 0.238 150 E C 1.033 177.639 176.600 0.010 0.000 1.186 150 E CA 1.109 57.518 56.400 0.014 0.000 0.719 150 E CB -1.543 28.172 29.700 0.025 0.000 1.236 150 E HN 1.218 nan 8.360 nan 0.000 0.386 151 G N -0.363 108.440 108.800 0.005 0.000 2.179 151 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.260 151 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.260 151 G C 0.087 174.986 174.900 -0.000 0.000 0.977 151 G CA 0.751 45.852 45.100 0.002 0.000 0.641 151 G HN 0.380 nan 8.290 nan 0.000 0.533 152 E N 0.229 120.429 120.200 -0.000 0.000 2.191 152 E HA 0.553 4.902 4.350 -0.002 0.000 0.274 152 E C -0.331 176.264 176.600 -0.009 0.000 0.948 152 E CA -0.360 56.038 56.400 -0.004 0.000 0.802 152 E CB 1.640 31.340 29.700 -0.001 0.000 1.137 152 E HN 0.088 nan 8.360 nan 0.000 0.397 153 S N 3.945 119.637 115.700 -0.013 0.000 2.485 153 S HA 0.202 4.671 4.470 -0.002 0.000 0.312 153 S C -0.176 174.407 174.600 -0.028 0.000 1.102 153 S CA -0.680 57.508 58.200 -0.021 0.000 1.066 153 S CB -0.265 62.922 63.200 -0.021 0.000 1.102 153 S HN 0.307 nan 8.310 nan 0.000 0.519 154 I N 4.100 124.651 120.570 -0.031 0.000 2.365 154 I HA 0.249 4.418 4.170 -0.002 0.000 0.291 154 I C 0.903 176.980 176.117 -0.067 0.000 1.004 154 I CA -0.311 60.965 61.300 -0.041 0.000 1.311 154 I CB 1.221 39.203 38.000 -0.029 0.000 1.401 154 I HN 0.447 nan 8.210 nan 0.000 0.491 155 S N 5.448 121.092 115.700 -0.093 0.000 2.549 155 S HA 0.373 4.843 4.470 -0.002 0.000 0.279 155 S C 0.014 174.489 174.600 -0.208 0.000 1.321 155 S CA -0.480 57.624 58.200 -0.159 0.000 1.054 155 S CB 0.496 63.585 63.200 -0.185 0.000 0.899 155 S HN 0.823 nan 8.310 nan 0.000 0.497 156 C N 1.782 120.915 119.300 -0.279 0.000 3.173 156 C HA 0.788 5.247 4.460 -0.002 0.000 0.310 156 C C -1.262 173.507 174.990 -0.369 0.000 1.306 156 C CA -1.419 57.445 59.018 -0.256 0.000 1.426 156 C CB -0.051 27.635 27.740 -0.090 0.000 1.800 156 C HN 0.674 nan 8.230 nan 0.000 0.470 157 F N 1.211 121.161 119.950 0.000 0.000 2.411 157 F HA 0.518 5.043 4.527 -0.002 0.000 0.352 157 F C 0.503 176.304 175.800 0.003 0.000 1.123 157 F CA -0.104 57.897 58.000 0.001 0.000 1.044 157 F CB 1.559 40.560 39.000 0.002 0.000 1.135 157 F HN 0.714 nan 8.300 nan 0.000 0.461 158 Q N 3.234 123.139 119.800 0.175 0.000 2.348 158 Q HA 0.282 4.621 4.340 -0.002 0.000 0.251 158 Q C -0.932 175.129 176.000 0.101 0.000 1.113 158 Q CA -0.010 55.855 55.803 0.104 0.000 0.902 158 Q CB 0.677 29.454 28.738 0.066 0.000 1.333 158 Q HN 0.524 nan 8.270 nan 0.000 0.457 159 V N 4.114 124.078 119.914 0.082 0.000 2.219 159 V HA 0.391 4.510 4.120 -0.002 0.000 0.267 159 V C 0.723 176.838 176.094 0.035 0.000 1.266 159 V CA -0.213 62.118 62.300 0.052 0.000 1.270 159 V CB -0.097 31.753 31.823 0.044 0.000 1.356 159 V HN 0.947 nan 8.190 nan 0.000 0.490 160 G N 2.106 110.925 108.800 0.032 0.000 2.354 160 G HA2 0.122 4.081 3.960 -0.002 0.000 0.278 160 G HA3 0.122 4.081 3.960 -0.002 0.000 0.278 160 G C 1.096 176.009 174.900 0.021 0.000 0.953 160 G CA 0.569 45.683 45.100 0.023 0.000 1.346 160 G HN 1.805 nan 8.290 nan 0.000 0.467 161 G N -0.004 108.809 108.800 0.023 0.000 2.345 161 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.218 161 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.218 161 G C 0.287 175.200 174.900 0.022 0.000 1.058 161 G CA 0.677 45.788 45.100 0.019 0.000 0.632 161 G HN 1.039 nan 8.290 nan 0.000 0.508 162 E N 1.210 121.426 120.200 0.028 0.000 2.197 162 E HA 0.493 4.842 4.350 -0.002 0.000 0.281 162 E C -0.332 176.293 176.600 0.043 0.000 0.995 162 E CA -0.482 55.937 56.400 0.032 0.000 0.808 162 E CB 0.974 30.694 29.700 0.033 0.000 1.093 162 E HN 0.263 nan 8.360 nan 0.000 0.394 163 K N 3.202 123.625 120.400 0.038 0.000 2.248 163 K HA 0.291 4.610 4.320 -0.002 0.000 0.281 163 K C -0.445 176.188 176.600 0.055 0.000 1.054 163 K CA -0.651 55.663 56.287 0.045 0.000 0.903 163 K CB 0.973 33.486 32.500 0.023 0.000 1.077 163 K HN 0.117 nan 8.250 nan 0.000 0.474 164 R N 3.504 124.058 120.500 0.091 0.000 2.215 164 R HA 0.249 4.588 4.340 -0.002 0.000 0.336 164 R C -0.496 175.859 176.300 0.091 0.000 0.996 164 R CA -0.963 55.200 56.100 0.106 0.000 0.847 164 R CB 0.152 30.547 30.300 0.158 0.000 1.127 164 R HN 0.313 nan 8.270 nan 0.000 0.465 165 L N 2.045 123.296 121.223 0.048 0.000 2.371 165 L HA 0.172 4.511 4.340 -0.002 0.000 0.272 165 L C 0.648 177.534 176.870 0.027 0.000 1.124 165 L CA -0.247 54.601 54.840 0.012 0.000 0.816 165 L CB 0.762 42.822 42.059 0.003 0.000 1.129 165 L HN 0.632 nan 8.230 nan 0.000 0.448 166 C N 4.322 123.618 119.300 -0.008 0.000 2.648 166 C HA 0.064 4.524 4.460 -0.002 0.000 0.406 166 C C 1.860 176.858 174.990 0.014 0.000 1.406 166 C CA -0.490 58.533 59.018 0.009 0.000 1.610 166 C CB -1.194 26.526 27.740 -0.035 0.000 2.451 166 C HN 0.823 nan 8.230 nan 0.000 0.608 167 L N 8.398 129.639 121.223 0.029 0.000 2.109 167 L HA 0.168 4.507 4.340 -0.002 0.000 0.207 167 L C -0.653 176.228 176.870 0.019 0.000 1.086 167 L CA 1.872 56.727 54.840 0.025 0.000 0.760 167 L CB -1.163 40.915 42.059 0.032 0.000 0.910 167 L HN 0.503 nan 8.230 nan 0.000 0.437 168 P HA -0.197 nan 4.420 nan 0.000 0.218 168 P C 1.389 178.695 177.300 0.010 0.000 1.148 168 P CA 1.478 64.587 63.100 0.014 0.000 0.822 168 P CB -0.023 31.684 31.700 0.011 0.000 0.784 169 Q N -1.050 118.752 119.800 0.004 0.000 2.172 169 Q HA -0.067 4.272 4.340 -0.002 0.000 0.200 169 Q C 1.983 177.988 176.000 0.008 0.000 0.964 169 Q CA 1.029 56.832 55.803 0.000 0.000 0.855 169 Q CB -0.421 28.310 28.738 -0.012 0.000 0.918 169 Q HN 0.149 nan 8.270 nan 0.000 0.444 170 V N 0.833 120.754 119.914 0.011 0.000 2.323 170 V HA -0.228 3.891 4.120 -0.002 0.000 0.244 170 V C 2.122 178.235 176.094 0.031 0.000 1.041 170 V CA 1.447 63.757 62.300 0.018 0.000 1.025 170 V CB -0.450 31.382 31.823 0.014 0.000 0.656 170 V HN 0.310 nan 8.190 nan 0.000 0.451 171 L N 0.307 121.547 121.223 0.030 0.000 2.044 171 L HA -0.085 4.254 4.340 -0.002 0.000 0.205 171 L C 2.167 179.063 176.870 0.042 0.000 1.075 171 L CA 1.359 56.224 54.840 0.041 0.000 0.747 171 L CB -0.594 41.485 42.059 0.033 0.000 0.903 171 L HN 0.361 nan 8.230 nan 0.000 0.435 172 N N -0.968 117.749 118.700 0.028 0.000 2.467 172 N HA -0.060 4.679 4.740 -0.002 0.000 0.184 172 N C 1.605 177.125 175.510 0.017 0.000 1.106 172 N CA 1.110 54.172 53.050 0.021 0.000 0.892 172 N CB 0.424 38.920 38.487 0.014 0.000 0.969 172 N HN 0.411 nan 8.380 nan 0.000 0.454 173 S N -1.557 114.155 115.700 0.020 0.000 3.429 173 S HA 0.105 4.574 4.470 -0.002 0.000 0.237 173 S C 1.731 176.347 174.600 0.026 0.000 1.037 173 S CA 0.063 58.272 58.200 0.015 0.000 0.806 173 S CB -0.347 62.858 63.200 0.008 0.000 0.882 173 S HN -0.139 nan 8.310 nan 0.000 0.556 174 V N 2.610 122.545 119.914 0.035 0.000 2.332 174 V HA 0.063 4.182 4.120 -0.002 0.000 0.248 174 V C 1.837 177.989 176.094 0.097 0.000 1.055 174 V CA 1.815 64.145 62.300 0.051 0.000 1.038 174 V CB -0.794 31.054 31.823 0.042 0.000 0.651 174 V HN 0.538 nan 8.190 nan 0.000 0.450 175 L N -0.495 120.799 121.223 0.119 0.000 2.965 175 L HA 0.284 4.623 4.340 -0.002 0.000 0.254 175 L C 1.962 178.948 176.870 0.193 0.000 1.220 175 L CA -0.256 54.730 54.840 0.243 0.000 1.023 175 L CB -0.099 42.082 42.059 0.203 0.000 1.355 175 L HN 0.152 nan 8.230 nan 0.000 0.545 176 R N 2.128 122.670 120.500 0.071 0.000 2.159 176 R HA -0.204 4.135 4.340 -0.002 0.000 0.237 176 R C 2.009 178.276 176.300 -0.055 0.000 1.131 176 R CA 1.858 57.967 56.100 0.015 0.000 0.982 176 R CB -0.140 30.157 30.300 -0.006 0.000 0.868 176 R HN 0.634 nan 8.270 nan 0.000 0.453 177 E N -1.122 118.971 120.200 -0.178 0.000 2.478 177 E HA -0.089 4.260 4.350 -0.002 0.000 0.198 177 E C -0.625 175.642 176.600 -0.555 0.000 1.046 177 E CA 0.250 56.407 56.400 -0.405 0.000 0.870 177 E CB -0.070 29.286 29.700 -0.573 0.000 0.818 177 E HN 0.188 nan 8.360 nan 0.000 0.527 178 F N 1.951 121.897 119.950 -0.007 0.000 2.469 178 F HA 0.247 4.773 4.527 -0.002 0.000 0.332 178 F C 0.748 176.544 175.800 -0.007 0.000 1.103 178 F CA -1.114 56.881 58.000 -0.008 0.000 0.979 178 F CB 1.665 40.658 39.000 -0.010 0.000 1.137 178 F HN -0.179 nan 8.300 nan 0.000 0.463 179 T N 0.058 114.711 114.554 0.164 0.000 2.856 179 T HA 0.235 4.585 4.350 -0.002 0.000 0.306 179 T C 1.261 176.012 174.700 0.084 0.000 1.062 179 T CA -0.623 61.531 62.100 0.090 0.000 1.083 179 T CB 0.680 69.584 68.868 0.060 0.000 0.984 179 T HN 0.615 nan 8.240 nan 0.000 0.542 180 L N 0.616 121.871 121.223 0.053 0.000 2.083 180 L HA -0.130 4.209 4.340 -0.002 0.000 0.209 180 L C 3.207 180.093 176.870 0.027 0.000 1.083 180 L CA 1.662 56.525 54.840 0.039 0.000 0.752 180 L CB -0.636 41.440 42.059 0.029 0.000 0.899 180 L HN 0.861 nan 8.230 nan 0.000 0.433 181 Q N 0.043 119.859 119.800 0.026 0.000 2.124 181 Q HA -0.286 4.053 4.340 -0.002 0.000 0.202 181 Q C 2.245 178.251 176.000 0.010 0.000 0.977 181 Q CA 1.715 57.527 55.803 0.015 0.000 0.850 181 Q CB -0.002 28.745 28.738 0.015 0.000 0.901 181 Q HN 0.492 nan 8.270 nan 0.000 0.429 182 Q N -0.303 119.513 119.800 0.028 0.000 2.119 182 Q HA -0.152 4.187 4.340 -0.002 0.000 0.201 182 Q C 1.987 177.972 176.000 -0.024 0.000 0.972 182 Q CA 1.146 56.962 55.803 0.021 0.000 0.847 182 Q CB 0.113 28.905 28.738 0.090 0.000 0.903 182 Q HN 0.430 nan 8.270 nan 0.000 0.433 183 I N 1.197 121.762 120.570 -0.008 0.000 2.163 183 I HA -0.235 3.934 4.170 -0.002 0.000 0.240 183 I C 1.756 177.841 176.117 -0.054 0.000 1.081 183 I CA 1.108 62.381 61.300 -0.045 0.000 1.353 183 I CB -1.302 36.694 38.000 -0.006 0.000 1.054 183 I HN 0.287 nan 8.210 nan 0.000 0.407 184 N N 0.677 119.359 118.700 -0.029 0.000 2.289 184 N HA -0.125 4.614 4.740 -0.002 0.000 0.184 184 N C 1.784 177.262 175.510 -0.053 0.000 1.016 184 N CA 1.409 54.440 53.050 -0.032 0.000 0.872 184 N CB -0.523 37.959 38.487 -0.008 0.000 0.973 184 N HN 0.353 nan 8.380 nan 0.000 0.433 185 T N 0.536 115.058 114.554 -0.054 0.000 2.737 185 T HA -0.033 4.316 4.350 -0.002 0.000 0.265 185 T C 2.145 176.782 174.700 -0.105 0.000 1.038 185 T CA 0.842 62.901 62.100 -0.068 0.000 1.144 185 T CB -0.312 68.524 68.868 -0.052 0.000 0.866 185 T HN -0.028 nan 8.240 nan 0.000 0.434 186 V N 1.020 120.867 119.914 -0.112 0.000 2.407 186 V HA -0.200 3.919 4.120 -0.002 0.000 0.248 186 V C 2.818 178.817 176.094 -0.159 0.000 1.055 186 V CA 1.276 63.493 62.300 -0.138 0.000 1.049 186 V CB -0.808 30.924 31.823 -0.152 0.000 0.662 186 V HN 0.619 nan 8.190 nan 0.000 0.455 187 C N 0.105 119.318 119.300 -0.145 0.000 2.425 187 C HA -0.159 4.300 4.460 -0.002 0.000 0.277 187 C C 2.485 177.323 174.990 -0.253 0.000 1.280 187 C CA 1.054 59.969 59.018 -0.171 0.000 1.744 187 C CB -1.038 26.630 27.740 -0.121 0.000 1.989 187 C HN 0.599 nan 8.230 nan 0.000 0.491 188 D N 0.433 120.705 120.400 -0.215 0.000 2.144 188 D HA -0.084 4.555 4.640 -0.002 0.000 0.200 188 D C 2.156 178.207 176.300 -0.415 0.000 0.978 188 D CA 1.019 54.866 54.000 -0.255 0.000 0.833 188 D CB -0.408 40.311 40.800 -0.134 0.000 0.961 188 D HN 0.584 nan 8.370 nan 0.000 0.470 189 E N -0.086 119.913 120.200 -0.334 0.000 2.072 189 E HA -0.046 4.303 4.350 -0.002 0.000 0.191 189 E C 1.694 178.013 176.600 -0.468 0.000 0.985 189 E CA 0.521 56.699 56.400 -0.370 0.000 0.801 189 E CB 0.021 29.596 29.700 -0.208 0.000 0.750 189 E HN 0.268 nan 8.360 nan 0.000 0.452 190 L N -0.086 120.942 121.223 -0.325 0.000 2.612 190 L HA 0.065 4.404 4.340 -0.002 0.000 0.230 190 L C -0.273 176.536 176.870 -0.102 0.000 1.140 190 L CA -0.120 54.616 54.840 -0.174 0.000 0.896 190 L CB -0.113 41.878 42.059 -0.113 0.000 1.065 190 L HN 0.225 nan 8.230 nan 0.000 0.447 191 Y N -1.316 118.838 120.300 -0.243 0.000 3.589 191 Y HA -0.236 4.313 4.550 -0.002 0.000 0.218 191 Y C 0.482 176.001 175.900 -0.636 0.000 1.234 191 Y CA -0.018 57.826 58.100 -0.427 0.000 1.576 191 Y CB -2.487 35.865 38.460 -0.179 0.000 1.487 191 Y HN 0.141 nan 8.280 nan 0.000 0.616 192 I N 0.925 121.225 120.570 -0.450 0.000 2.337 192 I HA 0.119 4.289 4.170 -0.002 0.000 0.291 192 I C -0.215 175.635 176.117 -0.444 0.000 1.046 192 I CA -0.302 60.801 61.300 -0.327 0.000 1.324 192 I CB 0.329 38.228 38.000 -0.168 0.000 1.409 192 I HN 0.015 nan 8.210 nan 0.000 0.494 193 Y N 5.214 125.538 120.300 0.040 0.000 2.388 193 Y HA 0.308 4.857 4.550 -0.002 0.000 0.328 193 Y C 0.211 176.125 175.900 0.024 0.000 0.963 193 Y CA -1.000 57.119 58.100 0.031 0.000 1.240 193 Y CB 1.062 39.544 38.460 0.038 0.000 1.118 193 Y HN 0.492 nan 8.280 nan 0.000 0.484 194 C N 2.733 122.119 119.300 0.143 0.000 2.637 194 C HA 0.459 4.919 4.460 -0.002 0.000 0.418 194 C C 1.111 176.154 174.990 0.089 0.000 1.319 194 C CA -0.588 58.484 59.018 0.091 0.000 1.949 194 C CB -0.557 27.220 27.740 0.061 0.000 2.639 194 C HN 0.944 nan 8.230 nan 0.000 0.594 195 S N 3.394 119.136 115.700 0.070 0.000 2.686 195 S HA 0.556 5.025 4.470 -0.002 0.000 0.270 195 S C -0.408 174.216 174.600 0.040 0.000 1.194 195 S CA -0.556 57.675 58.200 0.051 0.000 0.990 195 S CB 0.724 63.949 63.200 0.041 0.000 1.029 195 S HN 0.816 nan 8.310 nan 0.000 0.560 196 R N -0.661 119.853 120.500 0.023 0.000 2.514 196 R HA 0.504 4.843 4.340 -0.002 0.000 0.301 196 R C -0.903 175.397 176.300 -0.000 0.000 0.962 196 R CA -0.731 55.379 56.100 0.016 0.000 0.882 196 R CB 0.967 31.272 30.300 0.008 0.000 1.143 196 R HN 0.820 nan 8.270 nan 0.000 0.452 197 C N 2.723 122.025 119.300 0.004 0.000 2.665 197 C HA 0.079 4.538 4.460 -0.002 0.000 0.416 197 C C 1.279 176.235 174.990 -0.057 0.000 1.305 197 C CA -0.087 58.911 59.018 -0.033 0.000 1.903 197 C CB 0.059 27.803 27.740 0.007 0.000 2.704 197 C HN 0.839 nan 8.230 nan 0.000 0.629 198 T N 0.500 114.988 114.554 -0.109 0.000 2.754 198 T HA 0.137 4.486 4.350 -0.002 0.000 0.286 198 T C 1.266 175.925 174.700 -0.069 0.000 0.997 198 T CA 0.135 62.181 62.100 -0.089 0.000 0.982 198 T CB 0.822 69.621 68.868 -0.114 0.000 1.027 198 T HN 0.705 nan 8.240 nan 0.000 0.529 199 S N 0.349 116.019 115.700 -0.049 0.000 2.365 199 S HA -0.194 4.275 4.470 -0.002 0.000 0.225 199 S C 1.481 176.069 174.600 -0.020 0.000 1.039 199 S CA 2.115 60.298 58.200 -0.028 0.000 1.033 199 S CB -1.109 62.071 63.200 -0.033 0.000 0.887 199 S HN 0.803 nan 8.310 nan 0.000 0.447 200 D N 0.658 121.028 120.400 -0.050 0.000 2.144 200 D HA -0.054 4.585 4.640 -0.002 0.000 0.199 200 D C 2.336 178.615 176.300 -0.035 0.000 0.984 200 D CA 1.101 55.079 54.000 -0.037 0.000 0.834 200 D CB -0.281 40.480 40.800 -0.065 0.000 0.955 200 D HN 0.567 nan 8.370 nan 0.000 0.465 201 Q N -0.429 119.282 119.800 -0.150 0.000 2.123 201 Q HA -0.046 4.293 4.340 -0.002 0.000 0.199 201 Q C 2.073 178.095 176.000 0.038 0.000 0.966 201 Q CA 0.413 56.063 55.803 -0.256 0.000 0.845 201 Q CB -0.065 28.273 28.738 -0.666 0.000 0.907 201 Q HN 0.218 nan 8.270 nan 0.000 0.439 202 L N -0.008 121.224 121.223 0.016 0.000 2.046 202 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 202 L C 2.203 179.078 176.870 0.008 0.000 1.077 202 L CA 2.158 57.018 54.840 0.033 0.000 0.747 202 L CB -0.519 41.548 42.059 0.014 0.000 0.896 202 L HN 0.223 nan 8.230 nan 0.000 0.432 203 H N -1.558 117.476 119.070 -0.060 0.000 2.395 203 H HA -0.103 4.452 4.556 -0.002 0.000 0.299 203 H C 2.034 177.309 175.328 -0.088 0.000 1.070 203 H CA 1.779 57.767 56.048 -0.101 0.000 1.356 203 H CB 0.011 29.744 29.762 -0.049 0.000 1.401 203 H HN 0.375 nan 8.280 nan 0.000 0.524 204 I N 0.118 120.732 120.570 0.074 0.000 2.315 204 I HA -0.172 3.997 4.170 -0.002 0.000 0.248 204 I C 1.840 177.953 176.117 -0.007 0.000 1.117 204 I CA 1.084 62.425 61.300 0.069 0.000 1.404 204 I CB -0.367 37.744 38.000 0.184 0.000 1.071 204 I HN 0.352 nan 8.210 nan 0.000 0.419 205 L N -0.097 121.141 121.223 0.026 0.000 2.131 205 L HA -0.237 4.102 4.340 -0.002 0.000 0.210 205 L C 2.467 179.238 176.870 -0.166 0.000 1.092 205 L CA 1.440 56.258 54.840 -0.037 0.000 0.759 205 L CB -0.561 41.512 42.059 0.024 0.000 0.903 205 L HN 0.182 nan 8.230 nan 0.000 0.435 206 K N -0.705 119.484 120.400 -0.351 0.000 2.007 206 K HA -0.100 4.219 4.320 -0.002 0.000 0.206 206 K C 2.017 178.311 176.600 -0.509 0.000 1.047 206 K CA 1.103 56.981 56.287 -0.681 0.000 0.937 206 K CB -0.239 31.429 32.500 -1.386 0.000 0.718 206 K HN 0.038 nan 8.250 nan 0.000 0.438 207 V N 2.022 121.687 119.914 -0.414 0.000 2.332 207 V HA -0.209 3.910 4.120 -0.002 0.000 0.248 207 V C 1.948 178.055 176.094 0.021 0.000 1.055 207 V CA 1.572 63.840 62.300 -0.053 0.000 1.038 207 V CB -0.435 31.358 31.823 -0.051 0.000 0.651 207 V HN 0.302 nan 8.190 nan 0.000 0.450 208 L N 0.203 121.410 121.223 -0.027 0.000 2.627 208 L HA 0.281 4.620 4.340 -0.002 0.000 0.233 208 L C 1.684 178.551 176.870 -0.005 0.000 1.144 208 L CA 0.814 55.651 54.840 -0.005 0.000 0.892 208 L CB -0.567 41.483 42.059 -0.016 0.000 1.039 208 L HN 0.577 nan 8.230 nan 0.000 0.442 209 G N -0.158 108.642 108.800 0.000 0.000 2.157 209 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.248 209 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.248 209 G C 0.779 175.677 174.900 -0.003 0.000 0.979 209 G CA 0.159 45.275 45.100 0.026 0.000 0.650 209 G HN 0.192 nan 8.290 nan 0.000 0.529 210 I N -0.124 120.424 120.570 -0.037 0.000 2.400 210 I HA 0.273 4.443 4.170 -0.002 0.000 0.248 210 I C 1.674 177.769 176.117 -0.037 0.000 1.109 210 I CA 1.025 62.300 61.300 -0.042 0.000 1.425 210 I CB -0.712 37.249 38.000 -0.064 0.000 1.094 210 I HN 0.184 nan 8.210 nan 0.000 0.425 211 L N 2.066 123.252 121.223 -0.062 0.000 2.334 211 L HA 0.376 4.715 4.340 -0.002 0.000 0.272 211 L C -2.238 174.600 176.870 -0.053 0.000 1.020 211 L CA -1.745 53.060 54.840 -0.058 0.000 0.812 211 L CB 1.582 43.595 42.059 -0.077 0.000 1.264 211 L HN -0.084 nan 8.230 nan 0.000 0.439 212 P HA 0.085 nan 4.420 nan 0.000 0.275 212 P C 0.272 177.604 177.300 0.053 0.000 1.228 212 P CA -0.226 62.915 63.100 0.068 0.000 0.786 212 P CB 0.624 32.362 31.700 0.064 0.000 0.927 213 F N 1.065 121.008 119.950 -0.012 0.000 2.451 213 F HA -0.111 4.417 4.527 0.001 0.000 0.299 213 F C 1.855 177.660 175.800 0.008 0.000 1.101 213 F CA 1.259 59.252 58.000 -0.010 0.000 1.436 213 F CB -0.637 38.356 39.000 -0.012 0.000 1.074 213 F HN 0.282 nan 8.300 nan 0.000 0.553 214 N N 0.336 119.126 118.700 0.150 0.000 2.446 214 N HA 0.059 4.798 4.740 -0.002 0.000 0.179 214 N C 0.693 176.234 175.510 0.051 0.000 1.054 214 N CA 0.557 53.663 53.050 0.093 0.000 0.905 214 N CB -0.385 38.146 38.487 0.074 0.000 0.973 214 N HN 0.033 nan 8.380 nan 0.000 0.448 215 A N 2.585 125.421 122.820 0.027 0.000 2.553 215 A HA 0.054 4.373 4.320 -0.002 0.000 0.258 215 A C -0.867 176.722 177.584 0.009 0.000 1.069 215 A CA -0.635 51.407 52.037 0.008 0.000 0.767 215 A CB 0.243 19.233 19.000 -0.016 0.000 0.997 215 A HN 0.127 nan 8.150 nan 0.000 0.512 216 P HA -0.019 nan 4.420 nan 0.000 0.219 216 P C 0.451 177.759 177.300 0.014 0.000 1.154 216 P CA 1.429 64.540 63.100 0.018 0.000 0.826 216 P CB 0.137 31.848 31.700 0.019 0.000 0.795 217 S N -1.917 113.791 115.700 0.013 0.000 2.685 217 S HA 0.601 5.071 4.470 -0.002 0.000 0.282 217 S C -1.399 173.211 174.600 0.017 0.000 1.159 217 S CA -0.747 57.460 58.200 0.013 0.000 0.833 217 S CB 1.618 64.826 63.200 0.014 0.000 1.151 217 S HN 0.202 nan 8.310 nan 0.000 0.485 218 C N 1.172 120.486 119.300 0.024 0.000 2.752 218 C HA 0.799 5.258 4.460 -0.002 0.000 0.360 218 C C 0.642 175.659 174.990 0.044 0.000 1.081 218 C CA 0.331 59.370 59.018 0.035 0.000 1.272 218 C CB 0.353 28.121 27.740 0.047 0.000 1.754 218 C HN 1.361 nan 8.230 nan 0.000 0.483 219 G N 4.140 112.965 108.800 0.043 0.000 2.539 219 G HA2 0.603 4.562 3.960 -0.002 0.000 0.258 219 G HA3 0.603 4.562 3.960 -0.002 0.000 0.258 219 G C -1.177 173.760 174.900 0.061 0.000 1.202 219 G CA -0.288 44.840 45.100 0.047 0.000 0.851 219 G HN 0.870 nan 8.290 nan 0.000 0.556 220 L N 0.749 122.010 121.223 0.064 0.000 2.436 220 L HA 0.553 4.892 4.340 -0.002 0.000 0.268 220 L C -0.709 176.197 176.870 0.061 0.000 0.974 220 L CA -0.677 54.209 54.840 0.077 0.000 0.826 220 L CB 2.335 44.454 42.059 0.100 0.000 1.291 220 L HN 0.454 nan 8.230 nan 0.000 0.406 221 I N 1.711 122.312 120.570 0.052 0.000 2.545 221 I HA 0.414 4.583 4.170 -0.002 0.000 0.292 221 I C 0.220 176.359 176.117 0.036 0.000 1.040 221 I CA -0.239 61.084 61.300 0.038 0.000 1.068 221 I CB 2.463 40.476 38.000 0.021 0.000 1.251 221 I HN 0.725 nan 8.210 nan 0.000 0.424 222 T N 4.015 118.588 114.554 0.032 0.000 2.918 222 T HA 0.079 4.429 4.350 -0.002 0.000 0.302 222 T C 1.023 175.733 174.700 0.017 0.000 1.045 222 T CA -0.537 61.581 62.100 0.029 0.000 1.114 222 T CB 1.258 70.143 68.868 0.029 0.000 0.965 222 T HN 0.608 nan 8.240 nan 0.000 0.540 223 L N 2.680 123.913 121.223 0.016 0.000 2.042 223 L HA -0.044 4.295 4.340 -0.002 0.000 0.210 223 L C 2.552 179.424 176.870 0.004 0.000 1.076 223 L CA 2.167 57.012 54.840 0.008 0.000 0.749 223 L CB -1.544 40.519 42.059 0.007 0.000 0.893 223 L HN 0.971 nan 8.230 nan 0.000 0.432 224 T N -0.427 114.130 114.554 0.006 0.000 2.708 224 T HA -0.163 4.186 4.350 -0.002 0.000 0.266 224 T C 1.474 176.172 174.700 -0.004 0.000 1.037 224 T CA 1.669 63.770 62.100 0.002 0.000 1.146 224 T CB -0.374 68.497 68.868 0.005 0.000 0.865 224 T HN 0.394 nan 8.240 nan 0.000 0.435 225 D N 1.212 121.611 120.400 -0.002 0.000 2.117 225 D HA 0.057 4.696 4.640 -0.002 0.000 0.198 225 D C 2.361 178.649 176.300 -0.021 0.000 0.982 225 D CA 1.106 55.098 54.000 -0.013 0.000 0.828 225 D CB -0.627 40.166 40.800 -0.010 0.000 0.967 225 D HN 0.368 nan 8.370 nan 0.000 0.464 226 A N 0.785 123.598 122.820 -0.012 0.000 1.892 226 A HA -0.307 4.012 4.320 -0.002 0.000 0.218 226 A C 2.129 179.701 177.584 -0.020 0.000 1.188 226 A CA 1.926 53.955 52.037 -0.014 0.000 0.631 226 A CB -0.802 18.196 19.000 -0.004 0.000 0.822 226 A HN 0.241 nan 8.150 nan 0.000 0.447 227 Q N -1.068 118.723 119.800 -0.015 0.000 2.079 227 Q HA -0.148 4.191 4.340 -0.002 0.000 0.200 227 Q C 2.407 178.392 176.000 -0.026 0.000 0.974 227 Q CA 1.530 57.323 55.803 -0.016 0.000 0.840 227 Q CB -0.136 28.596 28.738 -0.009 0.000 0.898 227 Q HN 0.644 nan 8.270 nan 0.000 0.430 228 R N 0.089 120.572 120.500 -0.028 0.000 2.073 228 R HA -0.169 4.170 4.340 -0.002 0.000 0.234 228 R C 2.277 178.542 176.300 -0.059 0.000 1.134 228 R CA 1.191 57.269 56.100 -0.037 0.000 0.952 228 R CB -0.489 29.791 30.300 -0.032 0.000 0.850 228 R HN 0.167 nan 8.270 nan 0.000 0.433 229 L N 0.801 121.984 121.223 -0.066 0.000 1.989 229 L HA -0.241 4.098 4.340 -0.002 0.000 0.211 229 L C 2.077 178.875 176.870 -0.120 0.000 1.071 229 L CA 1.738 56.520 54.840 -0.097 0.000 0.749 229 L CB -0.701 41.308 42.059 -0.083 0.000 0.890 229 L HN 0.247 nan 8.230 nan 0.000 0.431 230 C N -0.010 119.240 119.300 -0.083 0.000 2.413 230 C HA -0.149 4.310 4.460 -0.002 0.000 0.276 230 C C 2.528 177.473 174.990 -0.075 0.000 1.236 230 C CA 0.956 59.930 59.018 -0.072 0.000 1.735 230 C CB -1.565 26.161 27.740 -0.023 0.000 2.031 230 C HN 0.645 nan 8.230 nan 0.000 0.474 231 N N 1.502 120.168 118.700 -0.057 0.000 2.094 231 N HA -0.127 4.612 4.740 -0.002 0.000 0.191 231 N C 1.810 177.278 175.510 -0.070 0.000 1.023 231 N CA 1.951 54.972 53.050 -0.048 0.000 0.857 231 N CB -0.635 37.830 38.487 -0.036 0.000 1.013 231 N HN 0.590 nan 8.380 nan 0.000 0.426 232 A N 0.389 123.148 122.820 -0.102 0.000 1.929 232 A HA 0.032 4.351 4.320 -0.002 0.000 0.216 232 A C 2.338 179.810 177.584 -0.186 0.000 1.176 232 A CA 0.841 52.803 52.037 -0.125 0.000 0.628 232 A CB -0.421 18.500 19.000 -0.132 0.000 0.816 232 A HN 0.201 nan 8.150 nan 0.000 0.444 233 L N -1.288 119.754 121.223 -0.300 0.000 2.145 233 L HA 0.073 4.412 4.340 -0.002 0.000 0.201 233 L C 2.389 179.079 176.870 -0.300 0.000 1.075 233 L CA 0.538 55.019 54.840 -0.598 0.000 0.773 233 L CB -0.330 41.006 42.059 -1.205 0.000 0.936 233 L HN 0.285 nan 8.230 nan 0.000 0.451 234 L N -0.649 120.517 121.223 -0.096 0.000 2.179 234 L HA -0.019 4.320 4.340 -0.002 0.000 0.208 234 L C 0.764 177.676 176.870 0.070 0.000 1.096 234 L CA 0.861 55.771 54.840 0.116 0.000 0.779 234 L CB 0.073 42.197 42.059 0.108 0.000 0.922 234 L HN 0.141 nan 8.230 nan 0.000 0.443 235 R N -0.396 120.112 120.500 0.013 0.000 2.653 235 R HA 0.281 4.620 4.340 -0.002 0.000 0.269 235 R C -2.333 173.963 176.300 -0.007 0.000 1.603 235 R CA -1.324 54.782 56.100 0.011 0.000 1.671 235 R CB 0.539 30.843 30.300 0.007 0.000 1.300 235 R HN 0.005 nan 8.270 nan 0.000 0.668 236 P HA 0.000 nan 4.420 nan 0.000 0.216 236 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 236 P CB 0.000 31.694 31.700 -0.011 0.000 0.726