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 3dph_1_B DATA FIRST_RESID 147 DATA SEQUENCE PTSILDIRQG PKEPFRDYVD RFYKTLRAEQ ASQEVKNWMT ETLLVQNANP DATA SEQUENCE DCKTILKALG PGATSEEMMT ACQGVGGPGH 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 147 P HA 0.000 nan 4.420 nan 0.000 0.216 147 P C 0.000 177.285 177.300 -0.025 0.000 1.155 147 P CA 0.000 63.088 63.100 -0.021 0.000 0.800 147 P CB 0.000 31.685 31.700 -0.024 0.000 0.726 148 T N -0.256 114.278 114.554 -0.034 0.000 2.885 148 T HA 0.578 4.950 4.350 0.036 0.000 0.322 148 T C -1.237 173.429 174.700 -0.056 0.000 1.387 148 T CA -0.302 61.773 62.100 -0.041 0.000 1.041 148 T CB 2.072 70.912 68.868 -0.046 0.000 1.287 148 T HN 0.476 nan 8.240 nan 0.000 0.491 149 S N 0.468 116.133 115.700 -0.059 0.000 2.501 149 S HA 0.489 4.981 4.470 0.036 0.000 0.301 149 S C 1.116 175.647 174.600 -0.116 0.000 1.096 149 S CA -0.720 57.435 58.200 -0.075 0.000 1.063 149 S CB 0.777 63.947 63.200 -0.051 0.000 1.042 149 S HN 0.657 nan 8.310 nan 0.000 0.494 150 I N 5.114 125.582 120.570 -0.170 0.000 2.423 150 I HA -0.089 4.102 4.170 0.036 0.000 0.254 150 I C 1.708 177.713 176.117 -0.187 0.000 1.151 150 I CA 1.505 62.635 61.300 -0.285 0.000 1.421 150 I CB -0.254 37.513 38.000 -0.389 0.000 1.079 150 I HN 0.808 nan 8.210 nan 0.000 0.431 151 L N -0.005 121.155 121.223 -0.104 0.000 2.261 151 L HA -0.192 4.170 4.340 0.036 0.000 0.216 151 L C 1.150 178.011 176.870 -0.015 0.000 1.114 151 L CA 1.163 55.974 54.840 -0.049 0.000 0.777 151 L CB -0.736 41.303 42.059 -0.033 0.000 0.910 151 L HN 0.299 nan 8.230 nan 0.000 0.440 152 D N -0.400 119.987 120.400 -0.022 0.000 2.395 152 D HA 0.160 4.822 4.640 0.036 0.000 0.213 152 D C 0.608 176.931 176.300 0.038 0.000 1.110 152 D CA 0.038 54.044 54.000 0.009 0.000 0.835 152 D CB 0.831 41.630 40.800 -0.001 0.000 0.965 152 D HN 0.120 nan 8.370 nan 0.000 0.505 153 I N 2.018 122.616 120.570 0.047 0.000 2.436 153 I HA 0.154 4.346 4.170 0.036 0.000 0.289 153 I C 0.526 176.818 176.117 0.292 0.000 1.083 153 I CA 0.232 61.610 61.300 0.129 0.000 1.372 153 I CB 0.063 38.091 38.000 0.047 0.000 1.408 153 I HN -0.306 nan 8.210 nan 0.000 0.516 154 R N 4.374 125.025 120.500 0.251 0.000 2.673 154 R HA 0.346 4.708 4.340 0.036 0.000 0.281 154 R C -0.568 175.720 176.300 -0.020 0.000 0.991 154 R CA -0.832 55.349 56.100 0.135 0.000 0.896 154 R CB 2.472 32.798 30.300 0.044 0.000 1.201 154 R HN 0.532 nan 8.270 nan 0.000 0.457 155 Q N 1.105 120.646 119.800 -0.432 0.000 2.286 155 Q HA 0.278 4.640 4.340 0.036 0.000 0.257 155 Q C -0.008 175.865 176.000 -0.211 0.000 0.941 155 Q CA -0.303 55.182 55.803 -0.530 0.000 0.912 155 Q CB 1.230 29.378 28.738 -0.984 0.000 1.192 155 Q HN 0.844 nan 8.270 nan 0.000 0.410 156 G N 4.031 112.772 108.800 -0.099 0.000 2.544 156 G HA2 0.099 4.081 3.960 0.036 0.000 0.242 156 G HA3 0.099 4.081 3.960 0.036 0.000 0.242 156 G C -1.621 173.244 174.900 -0.059 0.000 1.247 156 G CA -0.989 44.083 45.100 -0.047 0.000 0.840 156 G HN 0.641 nan 8.290 nan 0.000 0.578 157 P HA -0.088 nan 4.420 nan 0.000 0.218 157 P C 0.988 178.269 177.300 -0.031 0.000 1.148 157 P CA 1.420 64.499 63.100 -0.035 0.000 0.822 157 P CB 0.304 31.992 31.700 -0.020 0.000 0.784 158 K N -0.758 119.624 120.400 -0.029 0.000 2.358 158 K HA 0.103 4.445 4.320 0.036 0.000 0.200 158 K C 0.833 177.400 176.600 -0.055 0.000 1.030 158 K CA -0.203 56.063 56.287 -0.035 0.000 1.097 158 K CB 0.426 32.907 32.500 -0.031 0.000 0.862 158 K HN 0.185 nan 8.250 nan 0.000 0.534 159 E N 2.833 122.999 120.200 -0.056 0.000 2.344 159 E HA 0.062 4.433 4.350 0.036 0.000 0.270 159 E C -2.466 174.132 176.600 -0.003 0.000 1.021 159 E CA -2.239 54.124 56.400 -0.061 0.000 0.887 159 E CB 0.621 30.299 29.700 -0.036 0.000 0.997 159 E HN -0.162 nan 8.360 nan 0.000 0.429 160 P HA -0.057 nan 4.420 nan 0.000 0.268 160 P C -0.152 177.231 177.300 0.137 0.000 1.204 160 P CA 0.080 63.218 63.100 0.063 0.000 0.768 160 P CB 0.295 32.015 31.700 0.034 0.000 0.842 161 F N 5.055 125.036 119.950 0.051 0.000 2.115 161 F HA -0.299 4.248 4.527 0.033 0.000 0.300 161 F C 2.151 178.037 175.800 0.142 0.000 1.092 161 F CA 1.947 60.019 58.000 0.120 0.000 1.245 161 F CB -0.258 38.794 39.000 0.087 0.000 0.995 161 F HN 0.269 nan 8.300 nan 0.000 0.481 162 R N 0.203 120.776 120.500 0.123 0.000 2.105 162 R HA -0.169 4.193 4.340 0.036 0.000 0.239 162 R C 1.641 177.920 176.300 -0.035 0.000 1.135 162 R CA 2.027 58.135 56.100 0.013 0.000 0.967 162 R CB -1.498 28.839 30.300 0.061 0.000 0.861 162 R HN 0.199 nan 8.270 nan 0.000 0.442 163 D N -0.205 120.199 120.400 0.008 0.000 2.117 163 D HA -0.161 4.501 4.640 0.036 0.000 0.198 163 D C 1.675 177.993 176.300 0.031 0.000 0.982 163 D CA 1.201 55.213 54.000 0.019 0.000 0.828 163 D CB -0.517 40.301 40.800 0.029 0.000 0.967 163 D HN 0.276 nan 8.370 nan 0.000 0.464 164 Y N 1.945 122.167 120.300 -0.130 0.000 2.128 164 Y HA -0.226 4.344 4.550 0.033 0.000 0.284 164 Y C 2.197 177.996 175.900 -0.168 0.000 1.154 164 Y CA 0.982 58.993 58.100 -0.149 0.000 1.149 164 Y CB -0.660 37.676 38.460 -0.208 0.000 0.976 164 Y HN -0.205 nan 8.280 nan 0.000 0.505 165 V N 0.962 120.574 119.914 -0.502 0.000 2.282 165 V HA -0.339 3.803 4.120 0.036 0.000 0.249 165 V C 2.398 178.459 176.094 -0.055 0.000 1.057 165 V CA 2.366 64.419 62.300 -0.413 0.000 1.032 165 V CB -0.719 30.884 31.823 -0.366 0.000 0.645 165 V HN 0.491 nan 8.190 nan 0.000 0.447 166 D N -0.393 119.980 120.400 -0.044 0.000 2.092 166 D HA -0.180 4.482 4.640 0.036 0.000 0.193 166 D C 2.412 178.727 176.300 0.026 0.000 0.994 166 D CA 1.487 55.499 54.000 0.020 0.000 0.828 166 D CB -0.012 40.790 40.800 0.004 0.000 0.963 166 D HN 0.434 nan 8.370 nan 0.000 0.450 167 R N -0.377 120.119 120.500 -0.006 0.000 2.081 167 R HA -0.144 4.218 4.340 0.036 0.000 0.235 167 R C 2.456 178.714 176.300 -0.070 0.000 1.131 167 R CA 0.813 56.903 56.100 -0.016 0.000 0.960 167 R CB -0.716 29.595 30.300 0.018 0.000 0.856 167 R HN 0.228 nan 8.270 nan 0.000 0.436 168 F N 0.883 120.668 119.950 -0.276 0.000 2.043 168 F HA -0.302 4.244 4.527 0.033 0.000 0.297 168 F C 1.989 177.606 175.800 -0.305 0.000 1.121 168 F CA 1.668 59.431 58.000 -0.394 0.000 1.199 168 F CB -0.398 38.170 39.000 -0.721 0.000 0.968 168 F HN -0.087 nan 8.300 nan 0.000 0.478 169 Y N 0.389 120.715 120.300 0.044 0.000 2.293 169 Y HA -0.165 4.409 4.550 0.039 0.000 0.291 169 Y C 2.385 178.238 175.900 -0.078 0.000 1.137 169 Y CA 1.609 59.712 58.100 0.005 0.000 1.202 169 Y CB -0.574 37.907 38.460 0.036 0.000 0.990 169 Y HN 0.021 nan 8.280 nan 0.000 0.537 170 K N -0.726 119.702 120.400 0.047 0.000 2.097 170 K HA -0.145 4.197 4.320 0.036 0.000 0.206 170 K C 1.945 178.502 176.600 -0.071 0.000 1.049 170 K CA 1.896 58.179 56.287 -0.007 0.000 0.933 170 K CB -0.276 32.219 32.500 -0.010 0.000 0.717 170 K HN 0.233 nan 8.250 nan 0.000 0.442 171 T N 1.428 115.890 114.554 -0.153 0.000 2.896 171 T HA -0.074 4.298 4.350 0.036 0.000 0.263 171 T C 1.683 176.235 174.700 -0.246 0.000 1.050 171 T CA 0.617 62.595 62.100 -0.204 0.000 1.140 171 T CB -0.107 68.592 68.868 -0.282 0.000 0.877 171 T HN 0.061 nan 8.240 nan 0.000 0.457 172 L N 1.520 122.538 121.223 -0.342 0.000 2.046 172 L HA 0.020 4.382 4.340 0.036 0.000 0.208 172 L C 2.478 179.281 176.870 -0.110 0.000 1.077 172 L CA 1.702 56.365 54.840 -0.294 0.000 0.747 172 L CB -0.427 41.422 42.059 -0.349 0.000 0.896 172 L HN -0.015 nan 8.230 nan 0.000 0.432 173 R N 0.084 120.556 120.500 -0.045 0.000 2.096 173 R HA -0.064 4.298 4.340 0.036 0.000 0.235 173 R C 2.034 178.320 176.300 -0.024 0.000 1.127 173 R CA 1.655 57.753 56.100 -0.004 0.000 0.968 173 R CB -0.804 29.508 30.300 0.020 0.000 0.861 173 R HN 0.478 nan 8.270 nan 0.000 0.440 174 A N -0.214 122.578 122.820 -0.046 0.000 2.067 174 A HA 0.016 4.358 4.320 0.036 0.000 0.217 174 A C 0.710 178.266 177.584 -0.047 0.000 1.156 174 A CA 0.308 52.320 52.037 -0.042 0.000 0.683 174 A CB -0.356 18.615 19.000 -0.048 0.000 0.808 174 A HN 0.384 nan 8.150 nan 0.000 0.455 175 E N 1.070 121.229 120.200 -0.068 0.000 2.413 175 E HA 0.130 4.502 4.350 0.036 0.000 0.263 175 E C -0.329 176.253 176.600 -0.030 0.000 1.015 175 E CA 0.039 56.403 56.400 -0.061 0.000 0.916 175 E CB 0.339 29.981 29.700 -0.096 0.000 0.947 175 E HN 0.257 nan 8.360 nan 0.000 0.440 176 Q N 1.699 121.487 119.800 -0.019 0.000 2.295 176 Q HA 0.578 4.939 4.340 0.036 0.000 0.259 176 Q C -1.007 174.997 176.000 0.008 0.000 0.976 176 Q CA -0.174 55.627 55.803 -0.004 0.000 0.923 176 Q CB 1.209 29.946 28.738 -0.002 0.000 1.185 176 Q HN 0.541 nan 8.270 nan 0.000 0.410 177 A N 1.607 124.437 122.820 0.017 0.000 2.586 177 A HA 0.484 4.825 4.320 0.036 0.000 0.298 177 A C -0.321 177.287 177.584 0.041 0.000 1.013 177 A CA -0.471 51.588 52.037 0.037 0.000 0.707 177 A CB 0.341 19.369 19.000 0.046 0.000 1.276 177 A HN 0.690 nan 8.150 nan 0.000 0.414 178 S N 0.881 116.611 115.700 0.049 0.000 2.608 178 S HA 0.300 4.792 4.470 0.036 0.000 0.261 178 S C 0.671 175.307 174.600 0.060 0.000 1.314 178 S CA 0.034 58.260 58.200 0.044 0.000 0.992 178 S CB 0.696 63.918 63.200 0.036 0.000 0.935 178 S HN 0.668 nan 8.310 nan 0.000 0.564 179 Q N 0.725 120.558 119.800 0.054 0.000 2.123 179 Q HA -0.068 4.294 4.340 0.036 0.000 0.199 179 Q C 2.062 178.114 176.000 0.086 0.000 0.966 179 Q CA 1.545 57.388 55.803 0.067 0.000 0.845 179 Q CB -0.543 28.228 28.738 0.055 0.000 0.907 179 Q HN 0.870 nan 8.270 nan 0.000 0.439 180 E N -0.246 119.998 120.200 0.074 0.000 2.085 180 E HA -0.154 4.218 4.350 0.036 0.000 0.194 180 E C 2.063 178.754 176.600 0.151 0.000 0.994 180 E CA 1.343 57.795 56.400 0.087 0.000 0.801 180 E CB 0.089 29.814 29.700 0.042 0.000 0.743 180 E HN 0.071 nan 8.360 nan 0.000 0.453 181 V N 1.364 121.371 119.914 0.156 0.000 2.379 181 V HA -0.235 3.907 4.120 0.036 0.000 0.245 181 V C 2.051 178.324 176.094 0.298 0.000 1.044 181 V CA 1.612 64.081 62.300 0.280 0.000 1.036 181 V CB -0.312 31.638 31.823 0.212 0.000 0.664 181 V HN 0.207 nan 8.190 nan 0.000 0.453 182 K N 0.201 120.706 120.400 0.174 0.000 2.097 182 K HA -0.185 4.157 4.320 0.036 0.000 0.206 182 K C 1.995 178.688 176.600 0.156 0.000 1.049 182 K CA 1.605 57.970 56.287 0.130 0.000 0.933 182 K CB -0.385 32.170 32.500 0.092 0.000 0.717 182 K HN 0.430 nan 8.250 nan 0.000 0.442 183 N N 0.627 119.432 118.700 0.175 0.000 2.069 183 N HA -0.203 4.559 4.740 0.036 0.000 0.191 183 N C 1.356 176.996 175.510 0.216 0.000 1.031 183 N CA 1.183 54.339 53.050 0.177 0.000 0.852 183 N CB -0.558 38.022 38.487 0.154 0.000 1.018 183 N HN 0.364 nan 8.380 nan 0.000 0.423 184 W N 1.586 122.916 121.300 0.049 0.000 2.363 184 W HA 0.004 4.669 4.660 0.008 0.000 0.296 184 W C 2.086 178.640 176.519 0.057 0.000 1.212 184 W CA 1.112 58.483 57.345 0.044 0.000 1.260 184 W CB -0.380 29.100 29.460 0.034 0.000 1.131 184 W HN -0.020 nan 8.180 nan 0.000 0.530 185 M N 0.014 119.559 119.600 -0.091 0.000 2.149 185 M HA -0.223 4.279 4.480 0.036 0.000 0.261 185 M C 1.923 178.188 176.300 -0.059 0.000 1.064 185 M CA 2.401 57.560 55.300 -0.236 0.000 1.102 185 M CB -0.863 31.696 32.600 -0.069 0.000 1.369 185 M HN -0.112 nan 8.290 nan 0.000 0.408 186 T N -0.171 114.393 114.554 0.016 0.000 2.737 186 T HA -0.190 4.182 4.350 0.036 0.000 0.265 186 T C 1.622 176.242 174.700 -0.134 0.000 1.038 186 T CA 1.686 63.734 62.100 -0.087 0.000 1.144 186 T CB -0.341 68.540 68.868 0.021 0.000 0.866 186 T HN 0.563 nan 8.240 nan 0.000 0.434 187 E N 0.290 120.459 120.200 -0.051 0.000 2.204 187 E HA -0.157 4.215 4.350 0.036 0.000 0.194 187 E C 2.189 178.733 176.600 -0.093 0.000 0.989 187 E CA 1.508 57.887 56.400 -0.036 0.000 0.824 187 E CB -0.061 29.671 29.700 0.054 0.000 0.756 187 E HN 0.480 nan 8.360 nan 0.000 0.477 188 T N -0.576 113.854 114.554 -0.206 0.000 3.082 188 T HA 0.072 4.444 4.350 0.036 0.000 0.235 188 T C 2.010 176.607 174.700 -0.170 0.000 0.991 188 T CA 0.413 62.383 62.100 -0.217 0.000 1.220 188 T CB -0.323 68.301 68.868 -0.407 0.000 0.909 188 T HN 0.159 nan 8.240 nan 0.000 0.424 189 L N 1.015 122.129 121.223 -0.182 0.000 2.017 189 L HA 0.045 4.407 4.340 0.036 0.000 0.208 189 L C 2.657 179.503 176.870 -0.041 0.000 1.073 189 L CA 1.151 55.969 54.840 -0.035 0.000 0.745 189 L CB -0.662 41.468 42.059 0.119 0.000 0.894 189 L HN 0.309 nan 8.230 nan 0.000 0.432 190 L N -0.349 120.647 121.223 -0.379 0.000 2.013 190 L HA -0.208 4.154 4.340 0.036 0.000 0.212 190 L C 2.349 179.157 176.870 -0.103 0.000 1.073 190 L CA 1.807 56.225 54.840 -0.703 0.000 0.753 190 L CB -0.426 40.932 42.059 -1.168 0.000 0.890 190 L HN -0.051 nan 8.230 nan 0.000 0.432 191 V N -0.498 119.370 119.914 -0.076 0.000 2.358 191 V HA -0.294 3.848 4.120 0.036 0.000 0.246 191 V C 2.551 178.659 176.094 0.024 0.000 1.047 191 V CA 1.939 64.245 62.300 0.010 0.000 1.035 191 V CB -0.723 31.089 31.823 -0.018 0.000 0.658 191 V HN 0.667 nan 8.190 nan 0.000 0.452 192 Q N 0.330 120.131 119.800 0.002 0.000 2.124 192 Q HA -0.217 4.145 4.340 0.036 0.000 0.202 192 Q C 1.480 177.495 176.000 0.024 0.000 0.977 192 Q CA 1.777 57.584 55.803 0.005 0.000 0.850 192 Q CB -0.037 28.695 28.738 -0.010 0.000 0.901 192 Q HN 0.604 nan 8.270 nan 0.000 0.429 193 N N -0.073 118.672 118.700 0.074 0.000 2.270 193 N HA 0.181 4.942 4.740 0.036 0.000 0.198 193 N C -0.505 174.976 175.510 -0.050 0.000 1.117 193 N CA 0.492 53.589 53.050 0.078 0.000 0.845 193 N CB 0.530 39.135 38.487 0.197 0.000 0.980 193 N HN 0.228 nan 8.380 nan 0.000 0.486 194 A N 1.269 124.059 122.820 -0.051 0.000 2.346 194 A HA 0.292 4.634 4.320 0.036 0.000 0.252 194 A C 0.719 178.194 177.584 -0.183 0.000 1.089 194 A CA -0.552 51.342 52.037 -0.239 0.000 0.797 194 A CB 0.165 19.216 19.000 0.084 0.000 1.047 194 A HN 0.398 nan 8.150 nan 0.000 0.494 195 N N 0.709 119.295 118.700 -0.190 0.000 2.354 195 N HA 0.253 5.014 4.740 0.036 0.000 0.246 195 N C -2.441 173.026 175.510 -0.071 0.000 1.285 195 N CA -1.550 51.430 53.050 -0.116 0.000 0.925 195 N CB -0.407 38.019 38.487 -0.102 0.000 1.174 195 N HN 0.145 nan 8.380 nan 0.000 0.478 196 P HA -0.112 nan 4.420 nan 0.000 0.215 196 P C 0.363 177.636 177.300 -0.045 0.000 1.157 196 P CA 1.469 64.543 63.100 -0.043 0.000 0.874 196 P CB 0.113 31.793 31.700 -0.034 0.000 0.790 197 D N -1.404 118.969 120.400 -0.046 0.000 2.117 197 D HA -0.115 4.547 4.640 0.036 0.000 0.198 197 D C 2.050 178.308 176.300 -0.071 0.000 0.982 197 D CA 0.964 54.934 54.000 -0.050 0.000 0.828 197 D CB -1.086 39.688 40.800 -0.042 0.000 0.967 197 D HN 0.136 nan 8.370 nan 0.000 0.464 198 C N 0.711 119.965 119.300 -0.077 0.000 2.446 198 C HA -0.053 4.429 4.460 0.036 0.000 0.277 198 C C 2.525 177.440 174.990 -0.125 0.000 1.275 198 C CA 0.229 59.168 59.018 -0.132 0.000 1.727 198 C CB -0.574 27.118 27.740 -0.080 0.000 2.010 198 C HN 0.364 nan 8.230 nan 0.000 0.486 199 K N 0.765 121.125 120.400 -0.067 0.000 2.044 199 K HA -0.202 4.140 4.320 0.036 0.000 0.210 199 K C 1.874 178.440 176.600 -0.057 0.000 1.049 199 K CA 2.158 58.417 56.287 -0.047 0.000 0.927 199 K CB -0.371 32.109 32.500 -0.033 0.000 0.713 199 K HN 0.440 nan 8.250 nan 0.000 0.443 200 T N 1.462 115.983 114.554 -0.056 0.000 2.699 200 T HA -0.163 4.208 4.350 0.036 0.000 0.268 200 T C 1.837 176.498 174.700 -0.064 0.000 1.036 200 T CA 1.757 63.826 62.100 -0.051 0.000 1.147 200 T CB -0.215 68.626 68.868 -0.045 0.000 0.862 200 T HN 0.211 nan 8.240 nan 0.000 0.446 201 I N 0.510 121.026 120.570 -0.090 0.000 2.179 201 I HA -0.132 4.060 4.170 0.036 0.000 0.242 201 I C 2.284 178.336 176.117 -0.109 0.000 1.088 201 I CA 1.201 62.438 61.300 -0.106 0.000 1.357 201 I CB -0.344 37.569 38.000 -0.145 0.000 1.051 201 I HN 0.195 nan 8.210 nan 0.000 0.409 202 L N 0.274 121.420 121.223 -0.129 0.000 2.093 202 L HA -0.207 4.155 4.340 0.036 0.000 0.208 202 L C 2.522 179.358 176.870 -0.057 0.000 1.085 202 L CA 1.423 56.199 54.840 -0.106 0.000 0.755 202 L CB -0.533 41.467 42.059 -0.098 0.000 0.904 202 L HN 0.202 nan 8.230 nan 0.000 0.435 203 K N 0.093 120.466 120.400 -0.046 0.000 2.057 203 K HA -0.126 4.216 4.320 0.036 0.000 0.207 203 K C 2.239 178.823 176.600 -0.026 0.000 1.049 203 K CA 1.337 57.607 56.287 -0.028 0.000 0.931 203 K CB -0.245 32.242 32.500 -0.022 0.000 0.714 203 K HN 0.265 nan 8.250 nan 0.000 0.440 204 A N 1.411 124.210 122.820 -0.035 0.000 1.930 204 A HA -0.139 4.203 4.320 0.036 0.000 0.217 204 A C 2.090 179.657 177.584 -0.028 0.000 1.175 204 A CA 1.060 53.079 52.037 -0.030 0.000 0.627 204 A CB -0.451 18.528 19.000 -0.035 0.000 0.815 204 A HN 0.216 nan 8.150 nan 0.000 0.443 205 L N -1.010 120.190 121.223 -0.038 0.000 2.056 205 L HA 0.226 4.588 4.340 0.036 0.000 0.207 205 L C 1.230 178.090 176.870 -0.018 0.000 1.078 205 L CA 1.877 56.697 54.840 -0.033 0.000 0.749 205 L CB -1.030 40.999 42.059 -0.050 0.000 0.901 205 L HN 0.955 nan 8.230 nan 0.000 0.433 206 G N -1.373 107.418 108.800 -0.015 0.000 2.730 206 G HA2 -0.142 3.840 3.960 0.036 0.000 0.686 206 G HA3 -0.142 3.840 3.960 0.036 0.000 0.686 206 G C -2.460 172.444 174.900 0.006 0.000 1.343 206 G CA -0.488 44.611 45.100 -0.003 0.000 0.826 206 G HN 0.377 nan 8.290 nan 0.000 0.582 207 P HA 0.347 nan 4.420 nan 0.000 0.263 207 P C 0.971 178.288 177.300 0.029 0.000 1.175 207 P CA 1.597 64.713 63.100 0.027 0.000 0.761 207 P CB 0.123 31.846 31.700 0.037 0.000 0.794 208 G N 2.859 111.681 108.800 0.037 0.000 2.318 208 G HA2 0.132 4.113 3.960 0.036 0.000 0.218 208 G HA3 0.132 4.113 3.960 0.036 0.000 0.218 208 G C 0.499 175.416 174.900 0.028 0.000 0.329 208 G CA 0.622 45.746 45.100 0.039 0.000 1.034 208 G HN 1.116 nan 8.290 nan 0.000 0.438 209 A N 1.056 123.890 122.820 0.023 0.000 2.605 209 A HA 0.136 4.478 4.320 0.036 0.000 0.271 209 A C 0.722 178.332 177.584 0.042 0.000 1.365 209 A CA 0.936 52.990 52.037 0.028 0.000 0.719 209 A CB -1.828 17.190 19.000 0.030 0.000 1.130 209 A HN 2.039 nan 8.150 nan 0.000 0.361 210 T N 1.247 115.821 114.554 0.034 0.000 2.918 210 T HA 0.435 4.807 4.350 0.036 0.000 0.302 210 T C 1.909 176.639 174.700 0.050 0.000 1.045 210 T CA 0.590 62.709 62.100 0.033 0.000 1.114 210 T CB 1.015 69.894 68.868 0.017 0.000 0.965 210 T HN 1.839 nan 8.240 nan 0.000 0.540 211 S N 2.347 118.072 115.700 0.042 0.000 2.423 211 S HA -0.055 4.436 4.470 0.036 0.000 0.231 211 S C 1.561 176.211 174.600 0.083 0.000 1.014 211 S CA 0.708 58.957 58.200 0.081 0.000 0.965 211 S CB -0.112 63.099 63.200 0.019 0.000 0.785 211 S HN 0.680 nan 8.310 nan 0.000 0.495 212 E N 1.315 121.536 120.200 0.035 0.000 2.158 212 E HA -0.016 4.356 4.350 0.036 0.000 0.191 212 E C 2.003 178.629 176.600 0.043 0.000 0.982 212 E CA 0.786 57.209 56.400 0.038 0.000 0.823 212 E CB -0.209 29.498 29.700 0.012 0.000 0.766 212 E HN 0.760 nan 8.360 nan 0.000 0.468 213 E N 0.401 120.620 120.200 0.032 0.000 2.077 213 E HA -0.116 4.256 4.350 0.036 0.000 0.193 213 E C 2.153 178.759 176.600 0.011 0.000 0.989 213 E CA 0.942 57.352 56.400 0.017 0.000 0.800 213 E CB -0.061 29.645 29.700 0.010 0.000 0.746 213 E HN 0.201 nan 8.360 nan 0.000 0.452 214 M N -0.168 119.455 119.600 0.038 0.000 2.080 214 M HA -0.203 4.299 4.480 0.036 0.000 0.260 214 M C 2.403 178.699 176.300 -0.007 0.000 1.068 214 M CA 1.487 56.789 55.300 0.002 0.000 1.109 214 M CB -0.244 32.447 32.600 0.150 0.000 1.342 214 M HN 0.181 nan 8.290 nan 0.000 0.405 215 M N -0.611 119.095 119.600 0.177 0.000 2.175 215 M HA -0.156 4.346 4.480 0.036 0.000 0.264 215 M C 2.026 178.375 176.300 0.082 0.000 1.063 215 M CA 1.547 56.987 55.300 0.233 0.000 1.119 215 M CB -0.225 32.510 32.600 0.224 0.000 1.377 215 M HN 0.249 nan 8.290 nan 0.000 0.415 216 T N 0.298 114.875 114.554 0.039 0.000 2.746 216 T HA -0.096 4.276 4.350 0.036 0.000 0.267 216 T C 1.735 176.422 174.700 -0.023 0.000 1.039 216 T CA 1.513 63.618 62.100 0.010 0.000 1.142 216 T CB -0.296 68.575 68.868 0.004 0.000 0.866 216 T HN 0.507 nan 8.240 nan 0.000 0.444 217 A N 0.172 122.958 122.820 -0.056 0.000 1.968 217 A HA -0.037 4.305 4.320 0.036 0.000 0.217 217 A C 2.232 179.741 177.584 -0.124 0.000 1.169 217 A CA 1.003 52.987 52.037 -0.089 0.000 0.638 217 A CB -0.707 18.228 19.000 -0.108 0.000 0.812 217 A HN 0.633 nan 8.150 nan 0.000 0.446 218 C N 0.483 119.679 119.300 -0.172 0.000 2.855 218 C HA 0.128 4.610 4.460 0.036 0.000 0.279 218 C C 2.469 177.437 174.990 -0.036 0.000 1.270 218 C CA 0.087 58.992 59.018 -0.188 0.000 1.702 218 C CB -1.243 26.200 27.740 -0.496 0.000 1.949 218 C HN 0.822 nan 8.230 nan 0.000 0.618 219 Q N 1.542 121.341 119.800 -0.003 0.000 2.124 219 Q HA -0.101 4.261 4.340 0.036 0.000 0.202 219 Q C 1.911 177.922 176.000 0.019 0.000 0.977 219 Q CA 2.251 58.074 55.803 0.033 0.000 0.850 219 Q CB -0.579 28.175 28.738 0.028 0.000 0.901 219 Q HN 0.552 nan 8.270 nan 0.000 0.429 220 G N 1.198 109.996 108.800 -0.002 0.000 2.920 220 G HA2 0.212 4.193 3.960 0.036 0.000 0.208 220 G HA3 0.212 4.193 3.960 0.036 0.000 0.208 220 G C 0.199 175.095 174.900 -0.006 0.000 1.159 220 G CA -0.161 44.936 45.100 -0.004 0.000 0.784 220 G HN 0.153 nan 8.290 nan 0.000 0.535 221 V N 0.834 120.745 119.914 -0.004 0.000 2.432 221 V HA 0.640 4.782 4.120 0.036 0.000 0.275 221 V C 1.189 177.287 176.094 0.006 0.000 1.043 221 V CA 0.359 62.655 62.300 -0.007 0.000 0.925 221 V CB 0.171 31.982 31.823 -0.021 0.000 0.985 221 V HN 0.708 nan 8.190 nan 0.000 0.466 222 G N 4.634 113.432 108.800 -0.003 0.000 2.539 222 G HA2 -0.032 3.950 3.960 0.036 0.000 0.256 222 G HA3 -0.032 3.950 3.960 0.036 0.000 0.256 222 G C 0.363 175.258 174.900 -0.009 0.000 1.233 222 G CA -0.247 44.849 45.100 -0.006 0.000 0.936 222 G HN 1.350 nan 8.290 nan 0.000 0.571 223 G N -0.231 108.557 108.800 -0.020 0.000 2.562 223 G HA2 0.632 4.614 3.960 0.036 0.000 0.275 223 G HA3 0.632 4.614 3.960 0.036 0.000 0.275 223 G C -0.645 174.231 174.900 -0.039 0.000 1.196 223 G CA 0.135 45.216 45.100 -0.031 0.000 0.908 223 G HN 0.692 nan 8.290 nan 0.000 0.524 224 P HA 0.146 nan 4.420 nan 0.000 0.245 224 P C 1.105 178.364 177.300 -0.067 0.000 1.206 224 P CA 0.978 64.058 63.100 -0.033 0.000 0.781 224 P CB 0.135 31.827 31.700 -0.013 0.000 0.994 225 G N 0.214 108.920 108.800 -0.156 0.000 2.750 225 G HA2 -0.188 3.794 3.960 0.036 0.000 0.228 225 G HA3 -0.188 3.794 3.960 0.036 0.000 0.228 225 G C -0.947 173.792 174.900 -0.267 0.000 1.367 225 G CA -0.379 44.541 45.100 -0.300 0.000 0.871 225 G HN 0.465 nan 8.290 nan 0.000 0.560 226 H N 0.000 119.083 119.070 0.021 0.000 2.539 226 H HA 0.000 4.578 4.556 0.036 0.000 0.296 226 H CA 0.000 56.058 56.048 0.017 0.000 1.023 226 H CB 0.000 29.771 29.762 0.016 0.000 1.292 226 H HN 0.000 nan 8.280 nan 0.000 0.496