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 3hm5_1_A DATA FIRST_RESID 134 DATA SEQUENCE QVPVYSEQEY QLYLHDDAWT KAETDHLFDL SRRFDLRFVV IHDRYDHQQF DATA SEQUENCE KKRSVEDLKE RYYHICAKLA NVRA 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 134 Q HA 0.000 nan 4.340 nan 0.000 0.000 134 Q C 0.000 176.066 176.000 0.110 0.000 0.000 134 Q CA 0.000 55.838 55.803 0.059 0.000 0.000 134 Q CB 0.000 28.765 28.738 0.045 0.000 0.000 135 V N 2.453 122.435 119.914 0.113 0.000 2.461 135 V HA 0.293 4.424 4.120 0.019 0.000 0.275 135 V C -2.003 174.203 176.094 0.186 0.000 1.047 135 V CA -1.168 61.252 62.300 0.200 0.000 0.955 135 V CB 0.374 32.291 31.823 0.157 0.000 0.988 135 V HN 0.610 nan 8.190 nan 0.000 0.471 136 P HA 0.164 nan 4.420 nan 0.000 0.269 136 P C -0.900 176.496 177.300 0.160 0.000 1.217 136 P CA -0.077 63.127 63.100 0.173 0.000 0.783 136 P CB 0.428 32.235 31.700 0.177 0.000 0.898 137 V N 2.528 122.460 119.914 0.030 0.000 2.407 137 V HA 0.286 4.418 4.120 0.019 0.000 0.291 137 V C -0.593 175.430 176.094 -0.119 0.000 1.018 137 V CA -0.675 61.547 62.300 -0.129 0.000 0.842 137 V CB 0.458 32.227 31.823 -0.089 0.000 0.996 137 V HN 0.409 nan 8.190 nan 0.000 0.426 138 Y N 2.517 122.778 120.300 -0.066 0.000 2.320 138 Y HA 0.759 5.321 4.550 0.020 0.000 0.324 138 Y C 0.789 176.676 175.900 -0.022 0.000 1.190 138 Y CA -1.123 56.945 58.100 -0.054 0.000 1.215 138 Y CB 0.630 39.033 38.460 -0.095 0.000 1.221 138 Y HN 0.647 nan 8.280 nan 0.000 0.486 139 S N 0.446 116.265 115.700 0.198 0.000 2.624 139 S HA 0.377 4.859 4.470 0.019 0.000 0.263 139 S C 1.168 175.890 174.600 0.205 0.000 1.287 139 S CA -0.117 58.170 58.200 0.144 0.000 0.990 139 S CB 0.965 64.223 63.200 0.097 0.000 0.950 139 S HN 1.018 nan 8.310 nan 0.000 0.561 140 E N 0.201 120.478 120.200 0.128 0.000 2.077 140 E HA -0.202 4.159 4.350 0.019 0.000 0.193 140 E C 2.061 178.720 176.600 0.098 0.000 0.989 140 E CA 1.751 58.218 56.400 0.111 0.000 0.800 140 E CB -1.185 28.550 29.700 0.058 0.000 0.746 140 E HN 0.861 nan 8.360 nan 0.000 0.452 141 Q N -0.413 119.429 119.800 0.069 0.000 2.084 141 Q HA -0.207 4.145 4.340 0.019 0.000 0.202 141 Q C 2.282 178.281 176.000 -0.001 0.000 0.978 141 Q CA 1.735 57.554 55.803 0.027 0.000 0.844 141 Q CB -0.088 28.664 28.738 0.024 0.000 0.898 141 Q HN 0.737 nan 8.270 nan 0.000 0.426 142 E N -0.565 119.686 120.200 0.084 0.000 2.058 142 E HA -0.238 4.123 4.350 0.019 0.000 0.194 142 E C 1.738 178.340 176.600 0.002 0.000 0.997 142 E CA 1.375 57.863 56.400 0.145 0.000 0.801 142 E CB -0.251 29.577 29.700 0.214 0.000 0.746 142 E HN 0.432 nan 8.360 nan 0.000 0.450 143 Y N 1.203 121.404 120.300 -0.165 0.000 2.128 143 Y HA -0.369 4.192 4.550 0.020 0.000 0.284 143 Y C 2.820 178.461 175.900 -0.433 0.000 1.154 143 Y CA 2.822 60.684 58.100 -0.397 0.000 1.149 143 Y CB -0.540 37.658 38.460 -0.437 0.000 0.976 143 Y HN 0.096 nan 8.280 nan 0.000 0.505 144 Q N 0.328 120.085 119.800 -0.071 0.000 2.050 144 Q HA -0.127 4.224 4.340 0.019 0.000 0.202 144 Q C 2.221 178.168 176.000 -0.088 0.000 0.980 144 Q CA 2.061 57.870 55.803 0.010 0.000 0.840 144 Q CB -1.189 27.598 28.738 0.081 0.000 0.898 144 Q HN 0.710 nan 8.270 nan 0.000 0.424 145 L N -1.910 119.117 121.223 -0.327 0.000 2.109 145 L HA -0.036 4.315 4.340 0.019 0.000 0.207 145 L C 1.923 178.443 176.870 -0.584 0.000 1.086 145 L CA 1.275 55.742 54.840 -0.621 0.000 0.760 145 L CB 0.034 41.380 42.059 -1.189 0.000 0.910 145 L HN 0.560 nan 8.230 nan 0.000 0.437 146 Y N -2.637 117.563 120.300 -0.166 0.000 2.441 146 Y HA 0.247 4.808 4.550 0.018 0.000 0.266 146 Y C 1.548 177.261 175.900 -0.311 0.000 1.093 146 Y CA -0.346 57.641 58.100 -0.188 0.000 1.246 146 Y CB 0.268 38.632 38.460 -0.160 0.000 1.262 146 Y HN -0.121 nan 8.280 nan 0.000 0.518 147 L N -0.393 120.550 121.223 -0.466 0.000 2.766 147 L HA 0.225 4.576 4.340 0.019 0.000 0.242 147 L C 0.061 176.386 176.870 -0.907 0.000 1.136 147 L CA -0.103 54.279 54.840 -0.763 0.000 0.933 147 L CB -0.075 41.306 42.059 -1.130 0.000 1.241 147 L HN 0.137 nan 8.230 nan 0.000 0.522 148 H N 1.879 120.619 119.070 -0.549 0.000 2.897 148 H HA 0.117 4.685 4.556 0.019 0.000 0.347 148 H C -0.625 174.620 175.328 -0.139 0.000 1.068 148 H CA 0.842 56.718 56.048 -0.287 0.000 1.426 148 H CB 1.014 30.701 29.762 -0.125 0.000 1.410 148 H HN 0.050 nan 8.280 nan 0.000 0.597 149 D N 1.686 122.177 120.400 0.152 0.000 2.934 149 D HA 0.044 4.695 4.640 0.019 0.000 0.230 149 D C -0.037 176.394 176.300 0.217 0.000 1.204 149 D CA -0.515 53.575 54.000 0.150 0.000 0.873 149 D CB 1.411 42.299 40.800 0.147 0.000 1.645 149 D HN 0.349 nan 8.370 nan 0.000 0.502 150 D N 2.256 122.746 120.400 0.150 0.000 2.265 150 D HA -0.083 4.568 4.640 0.019 0.000 0.208 150 D C 1.280 177.668 176.300 0.146 0.000 0.977 150 D CA 0.870 54.944 54.000 0.122 0.000 0.871 150 D CB 0.202 41.048 40.800 0.076 0.000 0.925 150 D HN 0.451 nan 8.370 nan 0.000 0.485 151 A N -1.097 121.850 122.820 0.211 0.000 2.430 151 A HA 0.250 4.581 4.320 0.019 0.000 0.243 151 A C -0.357 177.270 177.584 0.071 0.000 1.254 151 A CA -0.392 51.731 52.037 0.143 0.000 0.914 151 A CB 0.104 19.179 19.000 0.126 0.000 0.998 151 A HN 0.058 nan 8.150 nan 0.000 0.515 152 W N -0.011 121.355 121.300 0.111 0.000 2.883 152 W HA 0.482 5.152 4.660 0.017 0.000 0.335 152 W C 0.285 176.901 176.519 0.160 0.000 1.083 152 W CA -0.226 57.197 57.345 0.130 0.000 1.233 152 W CB 1.301 30.841 29.460 0.134 0.000 1.412 152 W HN 0.132 nan 8.180 nan 0.000 0.490 153 T N -1.222 113.524 114.554 0.320 0.000 2.874 153 T HA 0.244 4.605 4.350 0.019 0.000 0.281 153 T C 1.047 175.892 174.700 0.241 0.000 0.994 153 T CA -0.634 61.621 62.100 0.258 0.000 1.015 153 T CB 1.829 70.807 68.868 0.183 0.000 1.028 153 T HN 0.577 nan 8.240 nan 0.000 0.523 154 K N 0.578 121.018 120.400 0.066 0.000 2.097 154 K HA -0.079 4.252 4.320 0.019 0.000 0.206 154 K C 2.442 178.965 176.600 -0.129 0.000 1.049 154 K CA 1.189 57.270 56.287 -0.343 0.000 0.933 154 K CB -0.810 31.280 32.500 -0.685 0.000 0.717 154 K HN 0.746 nan 8.250 nan 0.000 0.442 155 A N 1.385 124.202 122.820 -0.006 0.000 1.883 155 A HA -0.253 4.078 4.320 0.019 0.000 0.217 155 A C 2.031 179.582 177.584 -0.055 0.000 1.186 155 A CA 1.969 54.040 52.037 0.056 0.000 0.624 155 A CB -0.611 18.504 19.000 0.191 0.000 0.822 155 A HN 0.577 nan 8.150 nan 0.000 0.444 156 E N -0.991 119.057 120.200 -0.252 0.000 2.072 156 E HA -0.137 4.224 4.350 0.019 0.000 0.191 156 E C 2.008 178.652 176.600 0.075 0.000 0.985 156 E CA 1.511 57.491 56.400 -0.699 0.000 0.801 156 E CB -0.118 29.187 29.700 -0.658 0.000 0.750 156 E HN 0.588 nan 8.360 nan 0.000 0.452 157 T N 1.316 116.064 114.554 0.325 0.000 2.684 157 T HA -0.162 4.199 4.350 0.019 0.000 0.267 157 T C 1.230 176.167 174.700 0.395 0.000 1.036 157 T CA 1.486 63.831 62.100 0.409 0.000 1.148 157 T CB -0.399 68.655 68.868 0.310 0.000 0.863 157 T HN 0.192 nan 8.240 nan 0.000 0.436 158 D N 0.030 120.577 120.400 0.245 0.000 2.123 158 D HA -0.118 4.533 4.640 0.019 0.000 0.196 158 D C 1.911 178.364 176.300 0.254 0.000 0.992 158 D CA 1.229 55.362 54.000 0.221 0.000 0.833 158 D CB -0.511 40.352 40.800 0.104 0.000 0.954 158 D HN 0.459 nan 8.370 nan 0.000 0.455 159 H N 0.396 119.515 119.070 0.082 0.000 2.290 159 H HA -0.098 4.467 4.556 0.015 0.000 0.298 159 H C 2.019 177.420 175.328 0.122 0.000 1.087 159 H CA 1.338 57.404 56.048 0.030 0.000 1.291 159 H CB -0.609 29.057 29.762 -0.160 0.000 1.369 159 H HN 0.094 nan 8.280 nan 0.000 0.492 160 L N -0.526 120.811 121.223 0.190 0.000 2.013 160 L HA -0.161 4.191 4.340 0.019 0.000 0.212 160 L C 1.930 178.932 176.870 0.220 0.000 1.073 160 L CA 1.783 56.801 54.840 0.297 0.000 0.753 160 L CB -1.087 41.315 42.059 0.571 0.000 0.890 160 L HN 0.238 nan 8.230 nan 0.000 0.432 161 F N 0.094 120.150 119.950 0.177 0.000 2.186 161 F HA -0.137 4.401 4.527 0.018 0.000 0.299 161 F C 2.363 178.190 175.800 0.045 0.000 1.090 161 F CA 1.640 59.740 58.000 0.167 0.000 1.307 161 F CB -0.766 38.324 39.000 0.150 0.000 1.019 161 F HN 0.291 nan 8.300 nan 0.000 0.489 162 D N 0.197 120.694 120.400 0.162 0.000 2.097 162 D HA -0.173 4.479 4.640 0.019 0.000 0.195 162 D C 2.201 178.468 176.300 -0.055 0.000 0.989 162 D CA 1.362 55.386 54.000 0.039 0.000 0.827 162 D CB -0.194 40.645 40.800 0.064 0.000 0.966 162 D HN 0.226 nan 8.370 nan 0.000 0.456 163 L N -0.079 121.104 121.223 -0.067 0.000 2.083 163 L HA -0.126 4.225 4.340 0.019 0.000 0.209 163 L C 2.606 179.434 176.870 -0.070 0.000 1.083 163 L CA 0.962 55.786 54.840 -0.026 0.000 0.752 163 L CB -0.452 41.611 42.059 0.005 0.000 0.899 163 L HN 0.021 nan 8.230 nan 0.000 0.433 164 S N -0.283 115.317 115.700 -0.167 0.000 2.370 164 S HA -0.203 4.279 4.470 0.019 0.000 0.226 164 S C 2.047 176.514 174.600 -0.222 0.000 1.033 164 S CA 1.336 59.344 58.200 -0.319 0.000 1.011 164 S CB -0.229 62.691 63.200 -0.467 0.000 0.852 164 S HN 0.382 nan 8.310 nan 0.000 0.457 165 R N 0.821 121.234 120.500 -0.144 0.000 2.061 165 R HA 0.052 4.403 4.340 0.019 0.000 0.230 165 R C 2.631 178.810 176.300 -0.202 0.000 1.140 165 R CA 1.272 57.297 56.100 -0.126 0.000 0.940 165 R CB -0.261 29.991 30.300 -0.079 0.000 0.839 165 R HN 0.293 nan 8.270 nan 0.000 0.429 166 R N -0.393 119.911 120.500 -0.327 0.000 2.120 166 R HA -0.073 4.278 4.340 0.019 0.000 0.234 166 R C 0.790 176.667 176.300 -0.706 0.000 1.123 166 R CA 1.080 56.825 56.100 -0.593 0.000 0.975 166 R CB 0.034 29.807 30.300 -0.877 0.000 0.866 166 R HN 0.169 nan 8.270 nan 0.000 0.446 167 F N 0.567 120.449 119.950 -0.113 0.000 2.708 167 F HA 0.216 4.745 4.527 0.003 0.000 0.300 167 F C -0.256 175.447 175.800 -0.160 0.000 1.118 167 F CA -0.957 56.969 58.000 -0.123 0.000 1.307 167 F CB 0.246 39.170 39.000 -0.126 0.000 0.986 167 F HN -0.111 nan 8.300 nan 0.000 0.522 168 D N 0.674 121.037 120.400 -0.061 0.000 2.772 168 D HA -0.255 4.396 4.640 0.019 0.000 0.233 168 D C 0.745 176.964 176.300 -0.135 0.000 1.143 168 D CA 0.596 54.549 54.000 -0.079 0.000 0.700 168 D CB -1.403 39.379 40.800 -0.031 0.000 1.076 168 D HN 0.467 nan 8.370 nan 0.000 0.430 169 L N -2.557 118.504 121.223 -0.271 0.000 3.843 169 L HA -0.322 4.029 4.340 0.019 0.000 0.411 169 L C 0.509 177.117 176.870 -0.436 0.000 1.205 169 L CA 0.962 55.504 54.840 -0.496 0.000 0.945 169 L CB -1.042 40.824 42.059 -0.323 0.000 1.929 169 L HN 0.226 nan 8.230 nan 0.000 0.934 170 R N -0.380 119.941 120.500 -0.298 0.000 2.308 170 R HA 0.194 4.545 4.340 0.019 0.000 0.325 170 R C 0.803 176.976 176.300 -0.212 0.000 1.161 170 R CA -0.434 55.571 56.100 -0.158 0.000 1.022 170 R CB 0.173 30.436 30.300 -0.062 0.000 1.091 170 R HN 0.060 nan 8.270 nan 0.000 0.497 171 F N 0.920 120.835 119.950 -0.058 0.000 2.365 171 F HA -0.169 4.372 4.527 0.023 0.000 0.300 171 F C 2.065 177.858 175.800 -0.012 0.000 1.090 171 F CA 0.818 58.784 58.000 -0.058 0.000 1.408 171 F CB 0.076 39.017 39.000 -0.098 0.000 1.060 171 F HN 0.241 nan 8.300 nan 0.000 0.534 172 V N -0.969 119.018 119.914 0.122 0.000 2.407 172 V HA -0.248 3.883 4.120 0.019 0.000 0.248 172 V C 2.192 178.316 176.094 0.049 0.000 1.055 172 V CA 1.468 63.817 62.300 0.081 0.000 1.049 172 V CB -0.651 31.195 31.823 0.037 0.000 0.662 172 V HN 0.158 nan 8.190 nan 0.000 0.455 173 V N -0.241 119.646 119.914 -0.044 0.000 2.323 173 V HA -0.186 3.945 4.120 0.019 0.000 0.244 173 V C 2.188 178.168 176.094 -0.190 0.000 1.041 173 V CA 1.855 64.050 62.300 -0.175 0.000 1.025 173 V CB -0.446 31.209 31.823 -0.282 0.000 0.656 173 V HN 0.409 nan 8.190 nan 0.000 0.451 174 I N -0.225 120.280 120.570 -0.108 0.000 2.151 174 I HA -0.339 3.842 4.170 0.019 0.000 0.243 174 I C 2.608 178.797 176.117 0.121 0.000 1.080 174 I CA 2.180 63.474 61.300 -0.009 0.000 1.339 174 I CB -0.693 37.245 38.000 -0.102 0.000 1.039 174 I HN 0.438 nan 8.210 nan 0.000 0.409 175 H N 0.682 119.793 119.070 0.069 0.000 2.352 175 H HA -0.245 4.323 4.556 0.020 0.000 0.299 175 H C 1.817 177.266 175.328 0.201 0.000 1.097 175 H CA 2.418 58.537 56.048 0.117 0.000 1.311 175 H CB -0.060 29.758 29.762 0.093 0.000 1.377 175 H HN 0.372 nan 8.280 nan 0.000 0.504 176 D N -0.230 120.246 120.400 0.127 0.000 2.144 176 D HA -0.127 4.525 4.640 0.019 0.000 0.199 176 D C 1.827 178.154 176.300 0.044 0.000 0.984 176 D CA 0.867 54.908 54.000 0.068 0.000 0.834 176 D CB 0.136 40.943 40.800 0.011 0.000 0.955 176 D HN 0.118 nan 8.370 nan 0.000 0.465 177 R N -0.685 119.813 120.500 -0.004 0.000 2.334 177 R HA 0.062 4.413 4.340 0.019 0.000 0.216 177 R C -0.307 176.065 176.300 0.120 0.000 0.905 177 R CA -0.290 55.815 56.100 0.008 0.000 1.064 177 R CB -0.734 29.483 30.300 -0.139 0.000 1.046 177 R HN 0.318 nan 8.270 nan 0.000 0.508 178 Y N 1.843 122.099 120.300 -0.073 0.000 2.497 178 Y HA -0.071 4.490 4.550 0.019 0.000 0.334 178 Y C 0.695 176.559 175.900 -0.060 0.000 1.199 178 Y CA -0.337 57.688 58.100 -0.124 0.000 1.425 178 Y CB 0.508 38.622 38.460 -0.577 0.000 1.291 178 Y HN -0.081 nan 8.280 nan 0.000 0.562 179 D N 4.277 124.719 120.400 0.070 0.000 2.545 179 D HA -0.007 4.644 4.640 0.019 0.000 0.227 179 D C 0.723 177.004 176.300 -0.032 0.000 1.150 179 D CA 0.427 54.388 54.000 -0.065 0.000 1.046 179 D CB -0.323 40.282 40.800 -0.327 0.000 1.098 179 D HN 0.626 nan 8.370 nan 0.000 0.502 180 H N 1.599 120.761 119.070 0.155 0.000 2.546 180 H HA -0.071 4.496 4.556 0.018 0.000 0.277 180 H C 2.020 177.362 175.328 0.023 0.000 1.004 180 H CA 1.092 57.236 56.048 0.158 0.000 1.231 180 H CB 0.212 30.043 29.762 0.116 0.000 1.382 180 H HN 0.565 nan 8.280 nan 0.000 0.580 181 Q N 1.584 121.401 119.800 0.030 0.000 1.942 181 Q HA -0.176 4.175 4.340 0.019 0.000 0.203 181 Q C 2.151 178.035 176.000 -0.193 0.000 0.987 181 Q CA 1.756 57.515 55.803 -0.073 0.000 0.844 181 Q CB -0.766 27.910 28.738 -0.103 0.000 0.911 181 Q HN 0.601 nan 8.270 nan 0.000 0.423 182 Q N -1.269 118.268 119.800 -0.438 0.000 2.124 182 Q HA 0.065 4.417 4.340 0.019 0.000 0.202 182 Q C -0.030 175.574 176.000 -0.659 0.000 0.977 182 Q CA 0.715 56.075 55.803 -0.739 0.000 0.850 182 Q CB 0.056 27.946 28.738 -1.414 0.000 0.901 182 Q HN 0.653 nan 8.270 nan 0.000 0.429 183 F N -0.305 119.615 119.950 -0.050 0.000 2.556 183 F HA 0.448 4.985 4.527 0.016 0.000 0.327 183 F C 0.678 176.521 175.800 0.071 0.000 1.059 183 F CA -1.233 56.761 58.000 -0.010 0.000 0.953 183 F CB 0.704 39.693 39.000 -0.018 0.000 1.227 183 F HN -0.253 nan 8.300 nan 0.000 0.478 184 K N 0.432 120.977 120.400 0.241 0.000 2.455 184 K HA 0.441 4.772 4.320 0.019 0.000 0.269 184 K C 0.014 176.778 176.600 0.273 0.000 0.972 184 K CA 0.031 56.413 56.287 0.158 0.000 0.938 184 K CB -0.668 31.854 32.500 0.037 0.000 0.931 184 K HN 0.847 nan 8.250 nan 0.000 0.507 185 K N 3.383 123.904 120.400 0.203 0.000 2.383 185 K HA 0.288 4.619 4.320 0.019 0.000 0.286 185 K C 0.012 176.701 176.600 0.149 0.000 1.051 185 K CA -0.169 56.237 56.287 0.199 0.000 0.974 185 K CB -0.016 32.497 32.500 0.022 0.000 0.968 185 K HN 0.598 nan 8.250 nan 0.000 0.475 186 R N 1.692 122.312 120.500 0.200 0.000 2.562 186 R HA 0.387 4.739 4.340 0.019 0.000 0.298 186 R C 0.155 176.586 176.300 0.217 0.000 0.961 186 R CA -0.537 55.624 56.100 0.102 0.000 0.881 186 R CB 1.786 32.041 30.300 -0.075 0.000 1.159 186 R HN 0.903 nan 8.270 nan 0.000 0.450 187 S N 0.168 115.944 115.700 0.128 0.000 2.600 187 S HA 0.054 4.535 4.470 0.019 0.000 0.265 187 S C 1.502 176.111 174.600 0.015 0.000 1.325 187 S CA -0.752 57.478 58.200 0.051 0.000 1.002 187 S CB 0.881 64.077 63.200 -0.006 0.000 0.921 187 S HN 0.302 nan 8.310 nan 0.000 0.554 188 V N 1.566 121.361 119.914 -0.198 0.000 2.392 188 V HA -0.136 3.995 4.120 0.019 0.000 0.249 188 V C 2.728 178.740 176.094 -0.136 0.000 1.059 188 V CA 2.109 64.323 62.300 -0.144 0.000 1.051 188 V CB -1.020 30.672 31.823 -0.218 0.000 0.658 188 V HN 0.831 nan 8.190 nan 0.000 0.455 189 E N -0.111 120.021 120.200 -0.112 0.000 2.106 189 E HA -0.186 4.176 4.350 0.019 0.000 0.192 189 E C 1.999 178.566 176.600 -0.055 0.000 0.984 189 E CA 1.207 57.548 56.400 -0.099 0.000 0.806 189 E CB -0.437 29.236 29.700 -0.045 0.000 0.750 189 E HN 0.611 nan 8.360 nan 0.000 0.458 190 D N 0.754 121.168 120.400 0.024 0.000 2.123 190 D HA -0.134 4.517 4.640 0.019 0.000 0.196 190 D C 2.212 178.623 176.300 0.186 0.000 0.992 190 D CA 0.727 54.810 54.000 0.138 0.000 0.833 190 D CB -0.263 40.645 40.800 0.180 0.000 0.954 190 D HN 0.184 nan 8.370 nan 0.000 0.455 191 L N 0.479 121.766 121.223 0.107 0.000 2.056 191 L HA -0.119 4.232 4.340 0.019 0.000 0.207 191 L C 2.396 179.190 176.870 -0.127 0.000 1.078 191 L CA 1.057 55.975 54.840 0.130 0.000 0.749 191 L CB -0.343 41.813 42.059 0.162 0.000 0.901 191 L HN -0.035 nan 8.230 nan 0.000 0.433 192 K N -0.206 119.873 120.400 -0.535 0.000 2.097 192 K HA -0.142 4.190 4.320 0.019 0.000 0.205 192 K C 2.066 178.184 176.600 -0.804 0.000 1.050 192 K CA 0.955 56.569 56.287 -1.121 0.000 0.938 192 K CB -0.038 31.669 32.500 -1.321 0.000 0.718 192 K HN 0.226 nan 8.250 nan 0.000 0.442 193 E N 0.736 120.783 120.200 -0.255 0.000 2.106 193 E HA -0.173 4.189 4.350 0.019 0.000 0.192 193 E C 2.006 178.712 176.600 0.178 0.000 0.984 193 E CA 0.971 57.449 56.400 0.129 0.000 0.806 193 E CB -0.069 29.712 29.700 0.136 0.000 0.750 193 E HN 0.102 nan 8.360 nan 0.000 0.458 194 R N 0.314 120.793 120.500 -0.035 0.000 2.066 194 R HA -0.151 4.200 4.340 0.019 0.000 0.232 194 R C 2.232 178.520 176.300 -0.019 0.000 1.131 194 R CA 1.344 57.304 56.100 -0.235 0.000 0.955 194 R CB -1.145 28.691 30.300 -0.775 0.000 0.851 194 R HN 0.222 nan 8.270 nan 0.000 0.432 195 Y N -0.102 120.156 120.300 -0.070 0.000 2.097 195 Y HA -0.305 4.257 4.550 0.020 0.000 0.282 195 Y C 1.679 177.682 175.900 0.172 0.000 1.152 195 Y CA 2.055 60.181 58.100 0.044 0.000 1.136 195 Y CB -0.527 37.887 38.460 -0.077 0.000 0.975 195 Y HN 0.095 nan 8.280 nan 0.000 0.498 196 Y N 0.057 120.470 120.300 0.188 0.000 2.040 196 Y HA -0.329 4.233 4.550 0.020 0.000 0.275 196 Y C 2.688 178.532 175.900 -0.094 0.000 1.171 196 Y CA 2.044 60.163 58.100 0.032 0.000 1.123 196 Y CB -1.521 36.926 38.460 -0.022 0.000 0.963 196 Y HN 0.337 nan 8.280 nan 0.000 0.493 197 H N -1.018 118.131 119.070 0.132 0.000 2.387 197 H HA -0.088 4.479 4.556 0.018 0.000 0.299 197 H C 2.379 177.686 175.328 -0.036 0.000 1.090 197 H CA 1.641 57.703 56.048 0.022 0.000 1.332 197 H CB -0.490 29.265 29.762 -0.011 0.000 1.386 197 H HN 0.262 nan 8.280 nan 0.000 0.516 198 I N -0.583 120.017 120.570 0.051 0.000 2.226 198 I HA -0.327 3.854 4.170 0.019 0.000 0.245 198 I C 2.102 178.206 176.117 -0.021 0.000 1.100 198 I CA 0.789 62.074 61.300 -0.025 0.000 1.374 198 I CB -0.267 37.730 38.000 -0.006 0.000 1.057 198 I HN 0.378 nan 8.210 nan 0.000 0.413 199 C N 0.688 119.967 119.300 -0.034 0.000 2.413 199 C HA -0.202 4.270 4.460 0.019 0.000 0.276 199 C C 3.200 178.164 174.990 -0.044 0.000 1.236 199 C CA 1.121 60.112 59.018 -0.046 0.000 1.735 199 C CB -1.244 26.461 27.740 -0.057 0.000 2.031 199 C HN 0.616 nan 8.230 nan 0.000 0.474 200 A N 0.259 123.043 122.820 -0.059 0.000 1.873 200 A HA -0.196 4.135 4.320 0.019 0.000 0.215 200 A C 2.065 179.603 177.584 -0.077 0.000 1.186 200 A CA 2.234 54.223 52.037 -0.080 0.000 0.616 200 A CB -0.539 18.389 19.000 -0.119 0.000 0.823 200 A HN 0.519 nan 8.150 nan 0.000 0.442 201 K N 0.129 120.486 120.400 -0.072 0.000 2.057 201 K HA -0.033 4.298 4.320 0.019 0.000 0.207 201 K C 1.761 178.273 176.600 -0.147 0.000 1.049 201 K CA 1.520 57.745 56.287 -0.104 0.000 0.931 201 K CB -0.622 31.823 32.500 -0.092 0.000 0.714 201 K HN 0.474 nan 8.250 nan 0.000 0.440 202 L N -0.163 120.997 121.223 -0.105 0.000 2.046 202 L HA -0.142 4.209 4.340 0.019 0.000 0.208 202 L C 2.461 179.276 176.870 -0.091 0.000 1.077 202 L CA 1.285 56.069 54.840 -0.092 0.000 0.747 202 L CB -0.737 41.310 42.059 -0.021 0.000 0.896 202 L HN 0.262 nan 8.230 nan 0.000 0.432 203 A N 0.479 123.257 122.820 -0.070 0.000 1.892 203 A HA -0.260 4.072 4.320 0.019 0.000 0.218 203 A C 2.097 179.631 177.584 -0.083 0.000 1.188 203 A CA 2.237 54.237 52.037 -0.062 0.000 0.631 203 A CB -0.654 18.315 19.000 -0.052 0.000 0.822 203 A HN 0.464 nan 8.150 nan 0.000 0.447 204 N N 0.061 118.697 118.700 -0.106 0.000 2.058 204 N HA -0.146 4.605 4.740 0.019 0.000 0.191 204 N C 1.923 177.335 175.510 -0.162 0.000 1.037 204 N CA 2.225 55.203 53.050 -0.120 0.000 0.848 204 N CB -0.828 37.586 38.487 -0.121 0.000 1.021 204 N HN 0.563 nan 8.380 nan 0.000 0.422 205 V N -0.614 119.146 119.914 -0.257 0.000 2.809 205 V HA 0.013 4.144 4.120 0.019 0.000 0.256 205 V C 1.730 177.706 176.094 -0.196 0.000 1.080 205 V CA 1.234 63.323 62.300 -0.352 0.000 1.102 205 V CB -0.470 30.870 31.823 -0.806 0.000 0.705 205 V HN 0.121 nan 8.190 nan 0.000 0.475 206 R N 0.894 121.314 120.500 -0.133 0.000 2.310 206 R HA 0.489 4.840 4.340 0.019 0.000 0.202 206 R C 1.195 177.464 176.300 -0.052 0.000 0.933 206 R CA 0.462 56.520 56.100 -0.070 0.000 1.054 206 R CB -0.011 30.262 30.300 -0.046 0.000 0.985 206 R HN 0.658 nan 8.270 nan 0.000 0.489 207 A N 0.000 122.782 122.820 -0.063 0.000 0.000 207 A HA 0.000 4.331 4.320 0.019 0.000 0.000 207 A CA 0.000 52.010 52.037 -0.046 0.000 0.000 207 A CB 0.000 18.970 19.000 -0.049 0.000 0.000 207 A HN 0.000 nan 8.150 nan 0.000 0.000