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 3bs1_1_A DATA FIRST_RESID 136 DATA SEQUENCE MDNSVETIEL KRGSNSVYVQ YDDIMFFESS TKSHRLIAHL DNRQIEFYGN DATA SEQUENCE LKELSQLDDR FFRCHNSFVV NRHNIESIDS KERIVYFKNK EHCYASVRNV DATA SEQUENCE KKI 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 136 M HA 0.000 nan 4.480 nan 0.000 0.227 136 M C 0.000 176.192 176.300 -0.181 0.000 1.140 136 M CA 0.000 55.153 55.300 -0.245 0.000 0.988 136 M CB 0.000 32.471 32.600 -0.215 0.000 1.302 137 D N 2.617 122.894 120.400 -0.205 0.000 2.374 137 D HA 0.309 5.255 4.640 0.510 0.000 0.240 137 D C 0.027 176.266 176.300 -0.102 0.000 1.229 137 D CA 0.437 54.365 54.000 -0.119 0.000 0.895 137 D CB 0.560 41.309 40.800 -0.086 0.000 1.046 137 D HN 0.565 nan 8.370 nan 0.000 0.498 138 N N 1.502 120.154 118.700 -0.079 0.000 2.405 138 N HA -0.098 4.948 4.740 0.510 0.000 0.175 138 N C 1.470 176.947 175.510 -0.054 0.000 1.051 138 N CA 0.343 53.355 53.050 -0.064 0.000 0.899 138 N CB 0.272 38.727 38.487 -0.053 0.000 1.000 138 N HN 0.438 nan 8.380 nan 0.000 0.451 139 S N -0.449 115.222 115.700 -0.047 0.000 2.496 139 S HA 0.114 4.890 4.470 0.510 0.000 0.224 139 S C 0.755 175.330 174.600 -0.041 0.000 0.996 139 S CA -0.063 58.115 58.200 -0.037 0.000 0.927 139 S CB 0.150 63.334 63.200 -0.027 0.000 0.774 139 S HN -0.118 nan 8.310 nan 0.000 0.524 140 V N 1.814 121.695 119.914 -0.054 0.000 2.709 140 V HA 0.366 4.792 4.120 0.510 0.000 0.308 140 V C -0.475 175.542 176.094 -0.129 0.000 1.062 140 V CA -1.093 61.167 62.300 -0.066 0.000 0.901 140 V CB 1.974 33.779 31.823 -0.030 0.000 1.003 140 V HN 0.294 nan 8.190 nan 0.000 0.425 141 E N 2.479 122.536 120.200 -0.239 0.000 2.415 141 E HA 0.376 5.032 4.350 0.510 0.000 0.263 141 E C -0.031 176.259 176.600 -0.518 0.000 0.995 141 E CA 0.121 56.206 56.400 -0.525 0.000 0.915 141 E CB 0.864 29.996 29.700 -0.946 0.000 0.951 141 E HN 0.860 nan 8.360 nan 0.000 0.449 142 T N 0.321 114.694 114.554 -0.302 0.000 2.903 142 T HA 0.636 5.292 4.350 0.510 0.000 0.299 142 T C -0.469 174.425 174.700 0.324 0.000 1.093 142 T CA -0.878 61.275 62.100 0.089 0.000 1.002 142 T CB 1.226 70.193 68.868 0.165 0.000 1.127 142 T HN 0.416 nan 8.240 nan 0.000 0.488 143 I N 0.867 121.663 120.570 0.377 0.000 2.509 143 I HA 0.501 4.976 4.170 0.510 0.000 0.293 143 I C -0.313 175.789 176.117 -0.025 0.000 1.020 143 I CA -0.864 60.575 61.300 0.230 0.000 1.088 143 I CB 1.806 39.910 38.000 0.172 0.000 1.267 143 I HN 0.921 nan 8.210 nan 0.000 0.430 144 E N 7.905 127.982 120.200 -0.206 0.000 2.152 144 E HA 0.351 5.007 4.350 0.510 0.000 0.285 144 E C -1.567 174.785 176.600 -0.412 0.000 1.043 144 E CA -0.556 55.494 56.400 -0.584 0.000 0.839 144 E CB 0.895 30.179 29.700 -0.694 0.000 1.069 144 E HN 0.563 nan 8.360 nan 0.000 0.399 145 L N 5.178 126.142 121.223 -0.430 0.000 2.287 145 L HA 0.429 5.075 4.340 0.510 0.000 0.287 145 L C -0.044 176.686 176.870 -0.233 0.000 1.022 145 L CA -0.703 53.871 54.840 -0.444 0.000 0.814 145 L CB 1.279 42.996 42.059 -0.570 0.000 1.217 145 L HN 0.389 nan 8.230 nan 0.000 0.420 146 K N 3.730 124.073 120.400 -0.096 0.000 2.123 146 K HA 0.641 5.267 4.320 0.510 0.000 0.259 146 K C -0.670 175.976 176.600 0.076 0.000 0.960 146 K CA -0.776 55.500 56.287 -0.018 0.000 0.872 146 K CB 1.819 34.321 32.500 0.002 0.000 1.079 146 K HN 0.466 nan 8.250 nan 0.000 0.440 147 R N 1.478 122.012 120.500 0.055 0.000 2.507 147 R HA 0.252 4.898 4.340 0.510 0.000 0.298 147 R C 0.122 176.459 176.300 0.061 0.000 1.087 147 R CA -0.280 55.874 56.100 0.091 0.000 0.917 147 R CB 1.603 31.944 30.300 0.069 0.000 1.173 147 R HN 0.961 nan 8.270 nan 0.000 0.472 148 G N 1.727 110.567 108.800 0.066 0.000 2.651 148 G HA2 -0.441 3.824 3.960 0.510 0.000 0.315 148 G HA3 -0.441 3.824 3.960 0.510 0.000 0.315 148 G C 0.739 175.646 174.900 0.011 0.000 1.258 148 G CA 0.759 45.873 45.100 0.024 0.000 1.002 148 G HN 0.644 nan 8.290 nan 0.000 0.551 149 S N 0.455 116.160 115.700 0.008 0.000 2.593 149 S HA 0.195 4.970 4.470 0.510 0.000 0.217 149 S C 0.620 175.225 174.600 0.009 0.000 0.966 149 S CA 0.711 58.914 58.200 0.005 0.000 0.914 149 S CB -0.227 62.976 63.200 0.004 0.000 0.776 149 S HN 0.708 nan 8.310 nan 0.000 0.523 150 N N 1.135 119.842 118.700 0.011 0.000 2.524 150 N HA 0.508 5.554 4.740 0.510 0.000 0.283 150 N C -1.031 174.474 175.510 -0.008 0.000 1.142 150 N CA -0.304 52.752 53.050 0.010 0.000 0.984 150 N CB 1.180 39.674 38.487 0.013 0.000 1.155 150 N HN 0.028 nan 8.380 nan 0.000 0.467 151 S N 0.548 116.239 115.700 -0.014 0.000 2.548 151 S HA 0.505 5.281 4.470 0.510 0.000 0.286 151 S C -1.314 173.248 174.600 -0.063 0.000 1.098 151 S CA -0.710 57.441 58.200 -0.081 0.000 0.930 151 S CB 2.112 65.244 63.200 -0.112 0.000 1.070 151 S HN 0.286 nan 8.310 nan 0.000 0.480 152 V N 3.551 123.382 119.914 -0.139 0.000 2.531 152 V HA 0.552 4.978 4.120 0.510 0.000 0.301 152 V C -2.014 173.986 176.094 -0.156 0.000 1.034 152 V CA -0.545 61.714 62.300 -0.069 0.000 0.865 152 V CB 1.132 32.928 31.823 -0.044 0.000 0.995 152 V HN 0.889 nan 8.190 nan 0.000 0.424 153 Y N 4.868 125.156 120.300 -0.019 0.000 2.327 153 Y HA 0.608 5.464 4.550 0.509 0.000 0.336 153 Y C 0.261 176.160 175.900 -0.001 0.000 1.035 153 Y CA -0.254 57.841 58.100 -0.009 0.000 1.165 153 Y CB 1.827 40.287 38.460 -0.001 0.000 1.181 153 Y HN 0.434 nan 8.280 nan 0.000 0.494 154 V N 4.315 124.304 119.914 0.126 0.000 2.540 154 V HA 0.266 4.692 4.120 0.510 0.000 0.302 154 V C -0.381 175.815 176.094 0.171 0.000 1.035 154 V CA -1.361 60.999 62.300 0.099 0.000 0.873 154 V CB 1.583 33.421 31.823 0.026 0.000 0.992 154 V HN 0.690 nan 8.190 nan 0.000 0.428 155 Q N 2.404 122.291 119.800 0.144 0.000 2.364 155 Q HA 0.122 4.768 4.340 0.510 0.000 0.267 155 Q C 0.319 176.497 176.000 0.296 0.000 0.999 155 Q CA -0.169 55.733 55.803 0.166 0.000 0.886 155 Q CB 0.683 29.481 28.738 0.100 0.000 1.243 155 Q HN 0.699 nan 8.270 nan 0.000 0.415 156 Y N 1.397 121.792 120.300 0.159 0.000 2.102 156 Y HA -0.252 4.603 4.550 0.510 0.000 0.280 156 Y C 1.456 177.462 175.900 0.177 0.000 1.178 156 Y CA 1.523 59.775 58.100 0.254 0.000 1.146 156 Y CB -0.115 38.447 38.460 0.170 0.000 0.968 156 Y HN 0.647 nan 8.280 nan 0.000 0.504 157 D N -0.501 120.070 120.400 0.285 0.000 2.349 157 D HA -0.047 4.899 4.640 0.510 0.000 0.224 157 D C 1.258 177.642 176.300 0.140 0.000 1.029 157 D CA 0.380 54.499 54.000 0.198 0.000 0.879 157 D CB -0.244 40.683 40.800 0.212 0.000 0.906 157 D HN 0.322 nan 8.370 nan 0.000 0.528 158 D N -0.012 120.461 120.400 0.121 0.000 2.269 158 D HA -0.006 4.939 4.640 0.510 0.000 0.208 158 D C 0.691 176.995 176.300 0.007 0.000 0.963 158 D CA 0.425 54.461 54.000 0.060 0.000 0.864 158 D CB 0.541 41.368 40.800 0.046 0.000 0.936 158 D HN 0.303 nan 8.370 nan 0.000 0.505 159 I N 1.484 122.060 120.570 0.010 0.000 2.315 159 I HA 0.047 4.523 4.170 0.510 0.000 0.291 159 I C 1.396 177.442 176.117 -0.118 0.000 1.006 159 I CA -0.526 60.688 61.300 -0.144 0.000 1.265 159 I CB 1.486 39.322 38.000 -0.274 0.000 1.387 159 I HN -0.261 nan 8.210 nan 0.000 0.475 160 M N 5.967 125.413 119.600 -0.255 0.000 2.115 160 M HA 0.150 4.936 4.480 0.510 0.000 0.261 160 M C 0.296 176.350 176.300 -0.409 0.000 1.079 160 M CA 1.600 56.703 55.300 -0.328 0.000 1.143 160 M CB -0.576 31.737 32.600 -0.479 0.000 1.332 160 M HN 0.581 nan 8.290 nan 0.000 0.421 161 F N -2.697 116.887 119.950 -0.610 0.000 2.773 161 F HA 0.660 5.477 4.527 0.484 0.000 0.314 161 F C -1.670 173.915 175.800 -0.359 0.000 1.160 161 F CA -2.362 55.395 58.000 -0.404 0.000 0.920 161 F CB 0.564 39.328 39.000 -0.394 0.000 1.323 161 F HN -0.170 nan 8.300 nan 0.000 0.457 162 F N 0.850 120.923 119.950 0.205 0.000 2.492 162 F HA 0.648 5.488 4.527 0.522 0.000 0.327 162 F C -0.194 175.782 175.800 0.294 0.000 1.079 162 F CA -0.612 57.467 58.000 0.132 0.000 0.967 162 F CB 2.094 41.130 39.000 0.060 0.000 1.169 162 F HN 0.698 nan 8.300 nan 0.000 0.472 163 E N -0.160 120.251 120.200 0.352 0.000 2.393 163 E HA 0.566 5.222 4.350 0.510 0.000 0.273 163 E C -1.397 175.155 176.600 -0.080 0.000 0.918 163 E CA -1.161 55.289 56.400 0.084 0.000 0.773 163 E CB 1.708 31.508 29.700 0.167 0.000 1.275 163 E HN 0.371 nan 8.360 nan 0.000 0.451 164 S N 1.266 116.821 115.700 -0.241 0.000 2.549 164 S HA 0.079 4.855 4.470 0.510 0.000 0.286 164 S C 0.075 174.572 174.600 -0.172 0.000 1.314 164 S CA -0.317 57.750 58.200 -0.221 0.000 1.062 164 S CB 0.947 64.004 63.200 -0.239 0.000 0.865 164 S HN 0.529 nan 8.310 nan 0.000 0.498 165 S N 1.385 116.978 115.700 -0.180 0.000 2.632 165 S HA 0.190 4.966 4.470 0.510 0.000 0.267 165 S C 1.734 176.261 174.600 -0.122 0.000 1.276 165 S CA -0.147 57.967 58.200 -0.143 0.000 0.998 165 S CB 0.558 63.644 63.200 -0.190 0.000 0.953 165 S HN 0.857 nan 8.310 nan 0.000 0.547 166 T N 0.820 115.322 114.554 -0.087 0.000 3.035 166 T HA 0.084 4.740 4.350 0.510 0.000 0.268 166 T C 0.347 175.002 174.700 -0.075 0.000 1.109 166 T CA 0.797 62.855 62.100 -0.070 0.000 1.119 166 T CB -0.341 68.500 68.868 -0.045 0.000 0.900 166 T HN 0.537 nan 8.240 nan 0.000 0.503 167 K N 2.547 122.889 120.400 -0.097 0.000 2.312 167 K HA 0.386 5.012 4.320 0.510 0.000 0.287 167 K C 0.136 176.672 176.600 -0.105 0.000 1.062 167 K CA -0.302 55.927 56.287 -0.097 0.000 0.934 167 K CB 1.179 33.602 32.500 -0.127 0.000 1.027 167 K HN 0.144 nan 8.250 nan 0.000 0.478 168 S N 2.704 118.382 115.700 -0.036 0.000 2.563 168 S HA -0.113 4.663 4.470 0.510 0.000 0.294 168 S C 0.535 175.194 174.600 0.097 0.000 1.279 168 S CA 0.395 58.609 58.200 0.023 0.000 1.069 168 S CB -0.169 63.110 63.200 0.132 0.000 0.828 168 S HN 0.868 nan 8.310 nan 0.000 0.497 169 H N 0.835 119.854 119.070 -0.086 0.000 3.395 169 H HA -0.137 4.725 4.556 0.511 0.000 0.222 169 H C 0.154 175.360 175.328 -0.203 0.000 1.099 169 H CA 1.382 57.394 56.048 -0.061 0.000 1.182 169 H CB -0.859 28.960 29.762 0.097 0.000 1.188 169 H HN 0.583 nan 8.280 nan 0.000 0.317 170 R N 0.088 120.417 120.500 -0.284 0.000 2.787 170 R HA 0.770 5.416 4.340 0.510 0.000 0.271 170 R C 0.031 176.059 176.300 -0.454 0.000 0.993 170 R CA -0.652 55.151 56.100 -0.497 0.000 0.993 170 R CB 1.903 31.849 30.300 -0.590 0.000 1.155 170 R HN -0.044 nan 8.270 nan 0.000 0.486 171 L N 1.918 122.743 121.223 -0.664 0.000 2.309 171 L HA 0.631 5.277 4.340 0.510 0.000 0.261 171 L C -0.669 175.944 176.870 -0.429 0.000 1.021 171 L CA -1.001 53.497 54.840 -0.570 0.000 0.823 171 L CB 1.954 43.545 42.059 -0.780 0.000 1.366 171 L HN 0.430 nan 8.230 nan 0.000 0.423 172 I N 1.253 121.747 120.570 -0.126 0.000 2.418 172 I HA 0.458 4.934 4.170 0.510 0.000 0.287 172 I C -0.045 176.150 176.117 0.129 0.000 1.008 172 I CA -0.551 60.738 61.300 -0.019 0.000 1.104 172 I CB 1.942 39.890 38.000 -0.087 0.000 1.264 172 I HN 0.588 nan 8.210 nan 0.000 0.438 173 A N 6.170 129.112 122.820 0.203 0.000 2.309 173 A HA 0.366 4.992 4.320 0.510 0.000 0.290 173 A C -0.326 177.054 177.584 -0.340 0.000 1.206 173 A CA -0.287 51.721 52.037 -0.047 0.000 0.850 173 A CB -0.114 18.897 19.000 0.018 0.000 1.118 173 A HN 0.706 nan 8.150 nan 0.000 0.523 174 H N 3.536 122.218 119.070 -0.647 0.000 2.690 174 H HA 0.322 5.189 4.556 0.519 0.000 0.289 174 H C -0.598 174.426 175.328 -0.506 0.000 1.089 174 H CA -0.238 55.411 56.048 -0.664 0.000 1.299 174 H CB 0.792 29.809 29.762 -1.242 0.000 1.405 174 H HN 0.454 nan 8.280 nan 0.000 0.463 175 L N 1.992 123.070 121.223 -0.243 0.000 2.472 175 L HA 0.039 4.684 4.340 0.510 0.000 0.256 175 L C 1.869 178.686 176.870 -0.088 0.000 1.111 175 L CA -0.148 54.599 54.840 -0.155 0.000 0.800 175 L CB 0.470 42.460 42.059 -0.115 0.000 1.286 175 L HN 0.559 nan 8.230 nan 0.000 0.479 176 D N 0.233 120.611 120.400 -0.038 0.000 2.160 176 D HA -0.215 4.730 4.640 0.510 0.000 0.189 176 D C 0.288 176.590 176.300 0.003 0.000 1.003 176 D CA 1.926 55.927 54.000 0.002 0.000 0.846 176 D CB 0.088 40.899 40.800 0.017 0.000 0.949 176 D HN 0.481 nan 8.370 nan 0.000 0.446 177 N N -0.337 118.355 118.700 -0.013 0.000 2.307 177 N HA 0.116 5.162 4.740 0.510 0.000 0.248 177 N C -0.472 175.019 175.510 -0.031 0.000 1.322 177 N CA -0.094 52.951 53.050 -0.009 0.000 0.861 177 N CB 1.721 40.209 38.487 0.003 0.000 1.303 177 N HN 0.072 nan 8.380 nan 0.000 0.498 178 R N 0.372 120.834 120.500 -0.062 0.000 2.707 178 R HA 0.416 5.062 4.340 0.510 0.000 0.272 178 R C -0.757 175.450 176.300 -0.154 0.000 1.011 178 R CA -0.449 55.600 56.100 -0.086 0.000 0.893 178 R CB 1.768 32.028 30.300 -0.067 0.000 1.233 178 R HN 0.057 nan 8.270 nan 0.000 0.464 179 Q N 1.256 120.948 119.800 -0.181 0.000 2.365 179 Q HA 0.628 5.274 4.340 0.510 0.000 0.269 179 Q C -0.628 175.273 176.000 -0.166 0.000 1.061 179 Q CA -0.683 54.954 55.803 -0.277 0.000 0.816 179 Q CB 2.891 31.384 28.738 -0.409 0.000 1.325 179 Q HN 0.433 nan 8.270 nan 0.000 0.446 180 I N 1.397 121.892 120.570 -0.125 0.000 2.447 180 I HA 0.289 4.765 4.170 0.510 0.000 0.287 180 I C -0.546 175.637 176.117 0.109 0.000 1.023 180 I CA -0.535 60.756 61.300 -0.015 0.000 1.083 180 I CB 2.051 40.040 38.000 -0.018 0.000 1.245 180 I HN 0.555 nan 8.210 nan 0.000 0.434 181 E N 7.083 127.327 120.200 0.074 0.000 2.175 181 E HA 0.611 5.267 4.350 0.510 0.000 0.278 181 E C -1.590 175.092 176.600 0.137 0.000 0.969 181 E CA -0.503 55.920 56.400 0.040 0.000 0.796 181 E CB 1.261 30.916 29.700 -0.076 0.000 1.104 181 E HN 0.428 nan 8.360 nan 0.000 0.395 182 F N 1.458 121.328 119.950 -0.132 0.000 2.686 182 F HA 0.410 5.240 4.527 0.505 0.000 0.311 182 F C -1.920 173.784 175.800 -0.159 0.000 1.128 182 F CA -1.339 56.603 58.000 -0.097 0.000 0.946 182 F CB 0.505 39.486 39.000 -0.032 0.000 1.336 182 F HN 0.232 nan 8.300 nan 0.000 0.457 183 Y N 1.349 121.661 120.300 0.020 0.000 2.359 183 Y HA 0.608 5.466 4.550 0.512 0.000 0.334 183 Y C 0.812 176.698 175.900 -0.024 0.000 1.058 183 Y CA 0.821 58.883 58.100 -0.064 0.000 1.244 183 Y CB 1.035 39.499 38.460 0.006 0.000 1.187 183 Y HN 1.034 nan 8.280 nan 0.000 0.510 184 G N 2.532 111.293 108.800 -0.065 0.000 2.430 184 G HA2 0.381 4.647 3.960 0.510 0.000 0.300 184 G HA3 0.381 4.647 3.960 0.510 0.000 0.300 184 G C -1.989 172.835 174.900 -0.127 0.000 1.330 184 G CA -1.389 43.695 45.100 -0.027 0.000 0.813 184 G HN 0.708 nan 8.290 nan 0.000 0.487 185 N N -1.095 117.540 118.700 -0.109 0.000 2.225 185 N HA 0.517 5.563 4.740 0.510 0.000 0.298 185 N C 0.787 176.195 175.510 -0.170 0.000 1.076 185 N CA -1.033 51.937 53.050 -0.134 0.000 0.792 185 N CB 2.326 40.765 38.487 -0.079 0.000 1.498 185 N HN 0.323 nan 8.380 nan 0.000 0.474 186 L N -0.021 121.099 121.223 -0.170 0.000 2.083 186 L HA -0.093 4.553 4.340 0.510 0.000 0.209 186 L C 2.342 179.131 176.870 -0.134 0.000 1.083 186 L CA 1.113 55.853 54.840 -0.167 0.000 0.752 186 L CB -0.411 41.581 42.059 -0.112 0.000 0.899 186 L HN 0.696 nan 8.230 nan 0.000 0.433 187 K N 0.655 120.995 120.400 -0.101 0.000 2.032 187 K HA -0.251 4.375 4.320 0.510 0.000 0.209 187 K C 2.127 178.686 176.600 -0.069 0.000 1.048 187 K CA 1.612 57.856 56.287 -0.072 0.000 0.927 187 K CB -0.290 32.178 32.500 -0.054 0.000 0.712 187 K HN 0.146 nan 8.250 nan 0.000 0.441 188 E N 0.572 120.724 120.200 -0.081 0.000 2.085 188 E HA -0.186 4.470 4.350 0.510 0.000 0.194 188 E C 2.007 178.539 176.600 -0.113 0.000 0.994 188 E CA 1.420 57.776 56.400 -0.074 0.000 0.801 188 E CB -0.157 29.505 29.700 -0.065 0.000 0.743 188 E HN 0.427 nan 8.360 nan 0.000 0.453 189 L N 0.956 122.049 121.223 -0.216 0.000 2.056 189 L HA -0.169 4.477 4.340 0.510 0.000 0.207 189 L C 2.831 179.594 176.870 -0.177 0.000 1.078 189 L CA 1.456 56.075 54.840 -0.369 0.000 0.749 189 L CB -0.578 41.031 42.059 -0.750 0.000 0.901 189 L HN 0.164 nan 8.230 nan 0.000 0.433 190 S N -0.704 114.953 115.700 -0.072 0.000 2.419 190 S HA -0.237 4.538 4.470 0.510 0.000 0.233 190 S C 1.809 176.468 174.600 0.098 0.000 1.016 190 S CA 0.951 59.190 58.200 0.066 0.000 0.974 190 S CB -0.339 62.874 63.200 0.022 0.000 0.786 190 S HN 0.500 nan 8.310 nan 0.000 0.492 191 Q N 0.305 120.133 119.800 0.046 0.000 2.435 191 Q HA 0.276 4.922 4.340 0.510 0.000 0.207 191 Q C 2.010 178.063 176.000 0.089 0.000 0.956 191 Q CA 0.409 56.249 55.803 0.063 0.000 0.917 191 Q CB -0.273 28.484 28.738 0.033 0.000 0.997 191 Q HN 0.533 nan 8.270 nan 0.000 0.497 192 L N 0.044 121.327 121.223 0.100 0.000 2.083 192 L HA -0.075 4.570 4.340 0.510 0.000 0.209 192 L C 0.717 177.714 176.870 0.212 0.000 1.083 192 L CA 1.004 55.930 54.840 0.145 0.000 0.752 192 L CB 0.331 42.451 42.059 0.102 0.000 0.899 192 L HN 0.233 nan 8.230 nan 0.000 0.433 193 D N -2.434 118.104 120.400 0.230 0.000 2.706 193 D HA 0.001 4.947 4.640 0.510 0.000 0.225 193 D C -0.530 175.824 176.300 0.090 0.000 1.241 193 D CA -0.416 53.674 54.000 0.150 0.000 0.784 193 D CB 1.539 42.381 40.800 0.069 0.000 1.521 193 D HN -0.177 nan 8.370 nan 0.000 0.461 194 D N 1.083 121.517 120.400 0.056 0.000 2.221 194 D HA -0.169 4.777 4.640 0.510 0.000 0.204 194 D C 1.962 178.273 176.300 0.018 0.000 0.982 194 D CA 1.008 55.044 54.000 0.060 0.000 0.857 194 D CB 0.013 40.845 40.800 0.053 0.000 0.934 194 D HN 0.510 nan 8.370 nan 0.000 0.475 195 R N -0.144 120.260 120.500 -0.160 0.000 2.189 195 R HA -0.042 4.604 4.340 0.510 0.000 0.218 195 R C 0.114 176.307 176.300 -0.178 0.000 1.074 195 R CA 0.350 56.279 56.100 -0.284 0.000 0.991 195 R CB -0.353 29.513 30.300 -0.723 0.000 0.883 195 R HN -0.039 nan 8.270 nan 0.000 0.457 196 F N 1.748 121.750 119.950 0.088 0.000 2.375 196 F HA 0.313 5.141 4.527 0.502 0.000 0.362 196 F C -0.477 175.461 175.800 0.229 0.000 1.129 196 F CA -1.463 56.628 58.000 0.152 0.000 1.154 196 F CB 0.607 39.655 39.000 0.081 0.000 1.205 196 F HN -0.092 nan 8.300 nan 0.000 0.513 197 F N 3.861 123.987 119.950 0.293 0.000 2.482 197 F HA 0.554 5.382 4.527 0.502 0.000 0.331 197 F C 0.152 176.079 175.800 0.212 0.000 1.115 197 F CA -1.439 56.682 58.000 0.200 0.000 0.955 197 F CB 1.011 40.101 39.000 0.149 0.000 1.136 197 F HN 0.280 nan 8.300 nan 0.000 0.452 198 R N 5.288 125.388 120.500 -0.667 0.000 2.609 198 R HA 0.163 4.809 4.340 0.510 0.000 0.271 198 R C 0.748 176.576 176.300 -0.787 0.000 1.403 198 R CA 0.273 56.065 56.100 -0.514 0.000 1.138 198 R CB -0.898 29.200 30.300 -0.336 0.000 1.142 198 R HN 0.810 nan 8.270 nan 0.000 0.559 199 C N 2.144 121.272 119.300 -0.286 0.000 2.562 199 C HA 0.307 5.073 4.460 0.510 0.000 0.266 199 C C 0.605 175.696 174.990 0.168 0.000 1.382 199 C CA -0.534 58.496 59.018 0.021 0.000 1.742 199 C CB -1.101 26.798 27.740 0.266 0.000 1.812 199 C HN 0.740 nan 8.230 nan 0.000 0.559 200 H N -0.201 118.901 119.070 0.054 0.000 3.060 200 H HA 0.154 5.019 4.556 0.515 0.000 0.330 200 H C 0.155 175.525 175.328 0.070 0.000 1.305 200 H CA -0.053 56.074 56.048 0.132 0.000 1.209 200 H CB 0.791 30.765 29.762 0.354 0.000 1.913 200 H HN -0.055 nan 8.280 nan 0.000 0.534 201 N N 1.110 119.765 118.700 -0.075 0.000 2.184 201 N HA -0.139 4.907 4.740 0.510 0.000 0.190 201 N C 0.748 176.315 175.510 0.094 0.000 1.011 201 N CA 2.194 55.238 53.050 -0.010 0.000 0.867 201 N CB 0.182 38.604 38.487 -0.109 0.000 0.993 201 N HN 0.369 nan 8.380 nan 0.000 0.433 202 S N -1.566 114.322 115.700 0.312 0.000 2.540 202 S HA 0.286 5.062 4.470 0.510 0.000 0.218 202 S C -0.680 173.597 174.600 -0.537 0.000 0.977 202 S CA -0.258 57.818 58.200 -0.206 0.000 0.918 202 S CB 0.288 63.219 63.200 -0.449 0.000 0.806 202 S HN 0.177 nan 8.310 nan 0.000 0.496 203 F N 0.400 120.436 119.950 0.144 0.000 2.569 203 F HA 0.541 5.389 4.527 0.535 0.000 0.312 203 F C -0.565 175.325 175.800 0.149 0.000 1.109 203 F CA -1.009 57.077 58.000 0.143 0.000 0.919 203 F CB 1.648 40.685 39.000 0.062 0.000 1.211 203 F HN -0.333 nan 8.300 nan 0.000 0.446 204 V N 3.873 124.044 119.914 0.428 0.000 2.407 204 V HA 0.563 4.988 4.120 0.510 0.000 0.291 204 V C -0.604 175.800 176.094 0.516 0.000 1.018 204 V CA -0.885 61.640 62.300 0.376 0.000 0.842 204 V CB 1.817 33.815 31.823 0.290 0.000 0.996 204 V HN 0.623 nan 8.190 nan 0.000 0.426 205 V N 2.178 122.382 119.914 0.484 0.000 2.617 205 V HA 0.635 5.061 4.120 0.510 0.000 0.298 205 V C 0.082 176.506 176.094 0.551 0.000 1.048 205 V CA -0.717 61.905 62.300 0.536 0.000 0.964 205 V CB 1.827 33.977 31.823 0.544 0.000 1.004 205 V HN 0.754 nan 8.190 nan 0.000 0.466 206 N N 2.834 121.833 118.700 0.498 0.000 2.437 206 N HA 0.296 5.342 4.740 0.510 0.000 0.243 206 N C 0.964 176.655 175.510 0.302 0.000 1.041 206 N CA -0.141 53.114 53.050 0.341 0.000 0.940 206 N CB 0.833 39.484 38.487 0.273 0.000 1.133 206 N HN 0.729 nan 8.380 nan 0.000 0.506 207 R N 1.711 122.331 120.500 0.199 0.000 2.170 207 R HA -0.124 4.522 4.340 0.510 0.000 0.242 207 R C 1.125 177.574 176.300 0.249 0.000 1.145 207 R CA 1.387 57.603 56.100 0.194 0.000 0.984 207 R CB -0.161 30.218 30.300 0.132 0.000 0.869 207 R HN 0.717 nan 8.270 nan 0.000 0.455 208 H N -0.725 118.386 119.070 0.069 0.000 2.489 208 H HA 0.001 4.860 4.556 0.505 0.000 0.293 208 H C 1.001 176.392 175.328 0.104 0.000 1.066 208 H CA 0.409 56.494 56.048 0.062 0.000 1.305 208 H CB 0.275 30.062 29.762 0.041 0.000 1.386 208 H HN 0.189 nan 8.280 nan 0.000 0.551 209 N N 0.399 119.284 118.700 0.309 0.000 2.205 209 N HA 0.106 5.152 4.740 0.510 0.000 0.201 209 N C -0.073 175.648 175.510 0.352 0.000 1.128 209 N CA 0.041 53.285 53.050 0.322 0.000 0.867 209 N CB 0.987 39.681 38.487 0.346 0.000 0.996 209 N HN 0.214 nan 8.380 nan 0.000 0.503 210 I N 1.226 121.918 120.570 0.204 0.000 2.556 210 I HA -0.048 4.428 4.170 0.510 0.000 0.284 210 I C 1.697 177.790 176.117 -0.040 0.000 1.114 210 I CA 0.280 61.531 61.300 -0.082 0.000 1.418 210 I CB 1.119 39.045 38.000 -0.123 0.000 1.394 210 I HN 0.109 nan 8.210 nan 0.000 0.552 211 E N 4.239 124.392 120.200 -0.079 0.000 2.099 211 E HA -0.013 4.643 4.350 0.510 0.000 0.191 211 E C 0.233 176.805 176.600 -0.048 0.000 0.962 211 E CA 0.491 56.876 56.400 -0.025 0.000 0.826 211 E CB 0.498 30.206 29.700 0.013 0.000 0.788 211 E HN 0.772 nan 8.360 nan 0.000 0.461 212 S N -1.002 114.662 115.700 -0.060 0.000 2.615 212 S HA 0.552 5.328 4.470 0.510 0.000 0.269 212 S C -0.894 173.692 174.600 -0.023 0.000 1.161 212 S CA -1.021 57.153 58.200 -0.043 0.000 0.817 212 S CB 1.310 64.477 63.200 -0.054 0.000 1.131 212 S HN 0.130 nan 8.310 nan 0.000 0.467 213 I N 1.314 121.876 120.570 -0.014 0.000 2.533 213 I HA 0.368 4.844 4.170 0.510 0.000 0.290 213 I C -1.290 174.845 176.117 0.030 0.000 1.056 213 I CA -0.463 60.831 61.300 -0.011 0.000 1.057 213 I CB 2.052 40.016 38.000 -0.059 0.000 1.240 213 I HN 0.705 nan 8.210 nan 0.000 0.423 214 D N 3.963 124.412 120.400 0.080 0.000 2.422 214 D HA 0.088 5.034 4.640 0.510 0.000 0.227 214 D C 1.192 177.497 176.300 0.009 0.000 1.190 214 D CA 0.004 54.037 54.000 0.055 0.000 0.905 214 D CB 1.048 41.926 40.800 0.129 0.000 1.034 214 D HN 0.598 nan 8.370 nan 0.000 0.507 215 S N 3.444 119.145 115.700 0.001 0.000 2.428 215 S HA -0.163 4.613 4.470 0.510 0.000 0.230 215 S C 1.760 176.366 174.600 0.010 0.000 1.014 215 S CA 0.584 58.784 58.200 0.001 0.000 0.957 215 S CB 0.003 63.202 63.200 -0.001 0.000 0.784 215 S HN 0.485 nan 8.310 nan 0.000 0.499 216 K N 1.050 121.455 120.400 0.010 0.000 2.026 216 K HA -0.088 4.538 4.320 0.510 0.000 0.208 216 K C 1.510 178.124 176.600 0.023 0.000 1.048 216 K CA 1.572 57.867 56.287 0.014 0.000 0.929 216 K CB -0.058 32.448 32.500 0.009 0.000 0.713 216 K HN 0.277 nan 8.250 nan 0.000 0.439 217 E N 0.426 120.641 120.200 0.025 0.000 2.474 217 E HA 0.013 4.668 4.350 0.510 0.000 0.194 217 E C -0.276 176.353 176.600 0.048 0.000 1.041 217 E CA 0.133 56.556 56.400 0.039 0.000 0.874 217 E CB 0.247 29.970 29.700 0.038 0.000 0.914 217 E HN 0.252 nan 8.360 nan 0.000 0.498 218 R N 0.427 120.939 120.500 0.021 0.000 3.267 218 R HA -0.165 4.481 4.340 0.510 0.000 0.254 218 R C -0.479 175.778 176.300 -0.073 0.000 0.993 218 R CA 0.381 56.487 56.100 0.010 0.000 0.670 218 R CB -2.356 27.985 30.300 0.068 0.000 1.125 218 R HN 0.172 nan 8.270 nan 0.000 0.434 219 I N 0.509 120.969 120.570 -0.183 0.000 2.378 219 I HA 0.304 4.780 4.170 0.510 0.000 0.291 219 I C 0.510 176.306 176.117 -0.536 0.000 0.992 219 I CA -1.138 59.867 61.300 -0.492 0.000 1.154 219 I CB 2.070 39.709 38.000 -0.600 0.000 1.315 219 I HN -0.187 nan 8.210 nan 0.000 0.448 220 V N 6.756 126.265 119.914 -0.675 0.000 2.407 220 V HA 0.292 4.718 4.120 0.510 0.000 0.278 220 V C -0.745 174.794 176.094 -0.924 0.000 1.037 220 V CA -0.550 61.359 62.300 -0.653 0.000 0.900 220 V CB 0.770 32.255 31.823 -0.564 0.000 0.983 220 V HN 0.396 nan 8.190 nan 0.000 0.459 221 Y N 4.210 124.176 120.300 -0.557 0.000 2.360 221 Y HA 0.663 5.297 4.550 0.140 0.000 0.337 221 Y C -0.115 175.445 175.900 -0.566 0.000 1.039 221 Y CA -0.524 57.341 58.100 -0.391 0.000 1.109 221 Y CB 1.420 39.759 38.460 -0.202 0.000 1.201 221 Y HN 0.501 nan 8.280 nan 0.000 0.458 222 F N 1.315 121.350 119.950 0.142 0.000 2.497 222 F HA 0.326 5.099 4.527 0.411 0.000 0.331 222 F C 1.385 177.260 175.800 0.124 0.000 1.060 222 F CA -1.244 56.831 58.000 0.125 0.000 0.989 222 F CB 1.401 40.489 39.000 0.147 0.000 1.245 222 F HN 0.462 nan 8.300 nan 0.000 0.486 223 K N 0.036 120.610 120.400 0.290 0.000 2.281 223 K HA -0.199 4.427 4.320 0.510 0.000 0.203 223 K C 0.776 177.475 176.600 0.164 0.000 1.046 223 K CA 1.895 58.288 56.287 0.177 0.000 0.938 223 K CB -0.429 32.157 32.500 0.144 0.000 0.737 223 K HN 0.639 nan 8.250 nan 0.000 0.458 224 N N 0.899 119.722 118.700 0.205 0.000 2.322 224 N HA -0.037 5.009 4.740 0.510 0.000 0.194 224 N C -0.331 175.283 175.510 0.172 0.000 1.126 224 N CA 0.164 53.308 53.050 0.157 0.000 0.845 224 N CB 0.410 38.974 38.487 0.129 0.000 0.976 224 N HN 0.146 nan 8.380 nan 0.000 0.475 225 K N -1.192 119.338 120.400 0.217 0.000 3.548 225 K HA -0.159 4.467 4.320 0.510 0.000 0.296 225 K C -0.416 176.362 176.600 0.296 0.000 1.324 225 K CA 0.688 57.111 56.287 0.226 0.000 0.976 225 K CB -1.782 30.811 32.500 0.155 0.000 1.294 225 K HN 0.576 nan 8.250 nan 0.000 0.464 226 E N 1.228 121.612 120.200 0.307 0.000 2.391 226 E HA 0.155 4.810 4.350 0.510 0.000 0.255 226 E C 0.601 177.409 176.600 0.346 0.000 1.187 226 E CA -0.092 56.484 56.400 0.293 0.000 0.941 226 E CB 0.430 30.312 29.700 0.303 0.000 1.010 226 E HN 0.370 nan 8.360 nan 0.000 0.458 227 H N -1.757 117.325 119.070 0.019 0.000 2.985 227 H HA 0.580 5.388 4.556 0.420 0.000 0.360 227 H C -0.753 174.150 175.328 -0.709 0.000 1.221 227 H CA -1.095 54.725 56.048 -0.381 0.000 1.121 227 H CB 1.118 30.384 29.762 -0.826 0.000 1.854 227 H HN 0.729 nan 8.280 nan 0.000 0.551 228 C N 0.273 119.018 119.300 -0.925 0.000 3.336 228 C HA 0.756 5.522 4.460 0.510 0.000 0.352 228 C C -1.345 172.792 174.990 -1.421 0.000 1.567 228 C CA -0.833 57.328 59.018 -1.429 0.000 1.328 228 C CB 0.652 27.214 27.740 -1.964 0.000 1.922 228 C HN 0.761 nan 8.230 nan 0.000 0.439 229 Y N 0.550 120.084 120.300 -1.277 0.000 2.420 229 Y HA 0.680 5.564 4.550 0.555 0.000 0.334 229 Y C 0.647 176.310 175.900 -0.395 0.000 1.094 229 Y CA 0.051 57.760 58.100 -0.651 0.000 1.126 229 Y CB 1.663 39.848 38.460 -0.458 0.000 1.217 229 Y HN 1.074 nan 8.280 nan 0.000 0.462 230 A N 1.321 124.155 122.820 0.025 0.000 2.340 230 A HA 0.695 5.321 4.320 0.510 0.000 0.331 230 A C -0.322 177.440 177.584 0.296 0.000 1.140 230 A CA -0.702 51.441 52.037 0.176 0.000 0.801 230 A CB 0.643 19.697 19.000 0.090 0.000 1.234 230 A HN 0.749 nan 8.150 nan 0.000 0.469 231 S N 0.804 116.670 115.700 0.276 0.000 2.652 231 S HA 0.362 5.138 4.470 0.510 0.000 0.270 231 S C 1.078 175.729 174.600 0.086 0.000 1.243 231 S CA -0.114 58.164 58.200 0.131 0.000 0.999 231 S CB 0.990 64.122 63.200 -0.114 0.000 0.973 231 S HN 0.790 nan 8.310 nan 0.000 0.544 232 V N 2.010 121.956 119.914 0.053 0.000 2.324 232 V HA -0.205 4.221 4.120 0.510 0.000 0.250 232 V C 2.727 178.846 176.094 0.042 0.000 1.060 232 V CA 2.149 64.475 62.300 0.044 0.000 1.042 232 V CB -1.026 30.814 31.823 0.028 0.000 0.650 232 V HN 0.833 nan 8.190 nan 0.000 0.450 233 R N 0.067 120.584 120.500 0.027 0.000 2.236 233 R HA -0.002 4.644 4.340 0.510 0.000 0.208 233 R C 1.559 177.900 176.300 0.069 0.000 1.036 233 R CA 1.034 57.154 56.100 0.033 0.000 1.001 233 R CB -0.123 30.182 30.300 0.009 0.000 0.896 233 R HN 0.538 nan 8.270 nan 0.000 0.464 234 N N -0.793 117.963 118.700 0.093 0.000 2.332 234 N HA -0.034 5.012 4.740 0.510 0.000 0.190 234 N C 1.420 177.079 175.510 0.249 0.000 1.117 234 N CA 0.135 53.294 53.050 0.182 0.000 0.883 234 N CB 0.137 38.698 38.487 0.123 0.000 1.089 234 N HN -0.082 nan 8.380 nan 0.000 0.480 235 V N 1.796 121.807 119.914 0.162 0.000 2.332 235 V HA -0.215 4.210 4.120 0.510 0.000 0.248 235 V C 1.651 177.801 176.094 0.094 0.000 1.055 235 V CA 1.900 64.281 62.300 0.135 0.000 1.038 235 V CB -0.191 31.681 31.823 0.082 0.000 0.651 235 V HN 0.216 nan 8.190 nan 0.000 0.450 236 K N -0.590 119.854 120.400 0.073 0.000 2.365 236 K HA -0.068 4.558 4.320 0.510 0.000 0.199 236 K C 1.835 178.435 176.600 0.001 0.000 1.045 236 K CA 0.920 57.225 56.287 0.030 0.000 0.962 236 K CB -0.065 32.452 32.500 0.028 0.000 0.759 236 K HN 0.462 nan 8.250 nan 0.000 0.469 237 K N 0.399 120.814 120.400 0.024 0.000 2.404 237 K HA 0.163 4.789 4.320 0.510 0.000 0.194 237 K C 0.623 176.945 176.600 -0.463 0.000 1.023 237 K CA -0.111 56.121 56.287 -0.092 0.000 1.094 237 K CB 0.275 32.832 32.500 0.094 0.000 0.841 237 K HN 0.027 nan 8.250 nan 0.000 0.523 238 I N 0.000 120.376 120.570 -0.323 0.000 2.984 238 I HA 0.000 4.476 4.170 0.510 0.000 0.288 238 I CA 0.000 61.041 61.300 -0.431 0.000 1.566 238 I CB 0.000 37.967 38.000 -0.054 0.000 1.214 238 I HN 0.000 nan 8.210 nan 0.000 0.494