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 3ny5_1_B DATA FIRST_RESID 150 DATA SEQUENCE SHXQKPIVRV FLPNKQRTVV PARCGVTVRD SLKKALXXRG LIPECCAVYR DATA SEQUENCE IQXXEKKPIG WDTDISWLTG EELHVEVLEN VPLTTH 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 150 S HA 0.000 nan 4.470 nan 0.000 0.327 150 S C 0.000 174.543 174.600 -0.096 0.000 1.055 150 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 150 S CB 0.000 63.158 63.200 -0.071 0.000 0.593 154 K N 1.774 122.162 120.400 -0.021 0.000 2.753 154 K HA 0.342 4.662 4.320 0.000 0.000 0.185 154 K C -2.745 173.850 176.600 -0.008 0.000 1.071 154 K CA -1.573 54.697 56.287 -0.029 0.000 0.999 154 K CB 1.791 34.256 32.500 -0.058 0.000 1.244 154 K HN -0.006 nan 8.250 nan 0.000 0.594 155 P HA 0.064 nan 4.420 nan 0.000 0.271 155 P C -0.612 176.793 177.300 0.175 0.000 1.233 155 P CA -0.147 63.088 63.100 0.225 0.000 0.764 155 P CB 0.377 32.132 31.700 0.091 0.000 0.825 156 I N 1.094 121.842 120.570 0.297 0.000 3.174 156 I HA 0.702 4.872 4.170 0.000 0.000 0.313 156 I C -1.053 175.159 176.117 0.158 0.000 1.155 156 I CA -1.375 60.014 61.300 0.148 0.000 0.977 156 I CB 2.138 40.176 38.000 0.063 0.000 1.248 156 I HN -0.002 nan 8.210 nan 0.000 0.453 157 V N 2.030 121.988 119.914 0.074 0.000 2.588 157 V HA 0.573 4.693 4.120 0.000 0.000 0.304 157 V C -0.192 175.904 176.094 0.004 0.000 1.042 157 V CA -0.672 61.658 62.300 0.050 0.000 0.877 157 V CB 1.762 33.606 31.823 0.035 0.000 0.996 157 V HN 0.670 nan 8.190 nan 0.000 0.425 158 R N 2.525 123.015 120.500 -0.017 0.000 2.308 158 R HA 0.706 5.046 4.340 0.000 0.000 0.305 158 R C -1.174 174.998 176.300 -0.213 0.000 1.053 158 R CA -0.428 55.586 56.100 -0.144 0.000 0.957 158 R CB 1.653 31.863 30.300 -0.150 0.000 1.022 158 R HN 0.516 nan 8.270 nan 0.000 0.461 159 V N 4.784 124.497 119.914 -0.334 0.000 2.483 159 V HA 0.356 4.476 4.120 0.000 0.000 0.297 159 V C -0.687 175.138 176.094 -0.447 0.000 1.027 159 V CA -0.791 61.357 62.300 -0.254 0.000 0.855 159 V CB 1.260 33.031 31.823 -0.087 0.000 0.995 159 V HN 0.543 nan 8.190 nan 0.000 0.424 160 F N 4.883 124.698 119.950 -0.224 0.000 2.394 160 F HA 0.644 5.172 4.527 0.000 0.000 0.340 160 F C 0.271 176.026 175.800 -0.075 0.000 1.105 160 F CA -0.284 57.587 58.000 -0.215 0.000 1.124 160 F CB 1.065 39.770 39.000 -0.492 0.000 1.145 160 F HN 0.209 nan 8.300 nan 0.000 0.505 161 L N 3.440 124.742 121.223 0.132 0.000 2.286 161 L HA 0.577 4.918 4.340 0.000 0.000 0.265 161 L C -2.324 174.627 176.870 0.135 0.000 1.012 161 L CA -2.378 52.535 54.840 0.121 0.000 0.818 161 L CB 1.711 43.814 42.059 0.072 0.000 1.337 161 L HN 0.334 nan 8.230 nan 0.000 0.438 162 P HA -0.015 nan 4.420 nan 0.000 0.269 162 P C -0.298 177.055 177.300 0.087 0.000 1.211 162 P CA 0.257 63.423 63.100 0.109 0.000 0.781 162 P CB 0.218 31.977 31.700 0.099 0.000 0.877 163 N N 1.564 120.310 118.700 0.077 0.000 2.758 163 N HA -0.213 4.528 4.740 0.000 0.000 0.248 163 N C -0.537 175.012 175.510 0.065 0.000 1.076 163 N CA 0.997 54.084 53.050 0.061 0.000 0.696 163 N CB -1.273 37.243 38.487 0.050 0.000 0.979 163 N HN 0.474 nan 8.380 nan 0.000 0.550 164 K N -2.262 118.187 120.400 0.081 0.000 3.088 164 K HA -0.264 4.056 4.320 0.000 0.000 0.273 164 K C -0.077 176.582 176.600 0.098 0.000 1.111 164 K CA 1.255 57.597 56.287 0.092 0.000 0.803 164 K CB -1.651 30.889 32.500 0.067 0.000 1.226 164 K HN 0.740 nan 8.250 nan 0.000 0.485 165 Q N 0.169 120.025 119.800 0.092 0.000 2.169 165 Q HA 0.572 4.912 4.340 0.000 0.000 0.234 165 Q C 0.366 176.394 176.000 0.047 0.000 0.980 165 Q CA -0.810 55.030 55.803 0.062 0.000 0.941 165 Q CB 1.597 30.360 28.738 0.042 0.000 1.199 165 Q HN 0.392 nan 8.270 nan 0.000 0.496 166 R N -1.263 119.223 120.500 -0.023 0.000 2.712 166 R HA 0.726 5.066 4.340 0.000 0.000 0.272 166 R C -1.420 174.803 176.300 -0.129 0.000 1.032 166 R CA -0.773 55.243 56.100 -0.138 0.000 0.874 166 R CB 1.748 31.896 30.300 -0.253 0.000 1.256 166 R HN 0.563 nan 8.270 nan 0.000 0.468 167 T N 0.113 114.557 114.554 -0.183 0.000 2.840 167 T HA 0.469 4.820 4.350 0.000 0.000 0.317 167 T C -1.719 172.896 174.700 -0.142 0.000 1.401 167 T CA -0.532 61.496 62.100 -0.121 0.000 1.028 167 T CB 1.994 70.824 68.868 -0.064 0.000 1.317 167 T HN 0.376 nan 8.240 nan 0.000 0.495 168 V N 3.497 123.356 119.914 -0.092 0.000 2.513 168 V HA 0.816 4.936 4.120 0.000 0.000 0.299 168 V C 0.001 176.073 176.094 -0.037 0.000 1.035 168 V CA -0.532 61.725 62.300 -0.073 0.000 0.889 168 V CB 1.544 33.330 31.823 -0.062 0.000 0.988 168 V HN 0.850 nan 8.190 nan 0.000 0.440 169 V N 2.797 122.700 119.914 -0.018 0.000 2.914 169 V HA 0.778 4.898 4.120 0.000 0.000 0.314 169 V C -2.756 173.344 176.094 0.010 0.000 1.084 169 V CA -2.679 59.621 62.300 -0.000 0.000 0.963 169 V CB 2.150 33.982 31.823 0.015 0.000 1.025 169 V HN 0.686 nan 8.190 nan 0.000 0.432 170 P HA 0.303 nan 4.420 nan 0.000 0.271 170 P C -0.332 176.978 177.300 0.016 0.000 1.216 170 P CA 0.102 63.209 63.100 0.012 0.000 0.771 170 P CB 1.360 33.062 31.700 0.004 0.000 0.864 171 A N 4.983 127.815 122.820 0.019 0.000 3.094 171 A HA 0.234 4.555 4.320 0.000 0.000 0.288 171 A C 0.505 178.076 177.584 -0.021 0.000 1.519 171 A CA -0.624 51.417 52.037 0.007 0.000 1.227 171 A CB -0.485 18.521 19.000 0.010 0.000 1.175 171 A HN 0.400 nan 8.150 nan 0.000 0.568 172 R N 0.521 121.010 120.500 -0.017 0.000 2.297 172 R HA 0.344 4.684 4.340 0.000 0.000 0.308 172 R C -0.461 175.809 176.300 -0.049 0.000 1.029 172 R CA -0.592 55.490 56.100 -0.031 0.000 0.929 172 R CB 0.793 31.084 30.300 -0.016 0.000 1.046 172 R HN 0.521 nan 8.270 nan 0.000 0.461 173 C N 2.043 121.294 119.300 -0.082 0.000 2.597 173 C HA 0.137 4.597 4.460 0.000 0.000 0.412 173 C C 1.806 176.768 174.990 -0.046 0.000 1.348 173 C CA 1.706 60.661 59.018 -0.105 0.000 1.769 173 C CB -0.478 27.189 27.740 -0.123 0.000 2.641 173 C HN 1.130 nan 8.230 nan 0.000 0.612 174 G N 2.095 110.882 108.800 -0.021 0.000 2.159 174 G HA2 -0.172 3.788 3.960 0.000 0.000 0.256 174 G HA3 -0.172 3.788 3.960 0.000 0.000 0.256 174 G C -0.181 174.737 174.900 0.030 0.000 0.977 174 G CA 0.259 45.369 45.100 0.016 0.000 0.652 174 G HN 0.809 nan 8.290 nan 0.000 0.531 175 V N 1.891 121.824 119.914 0.032 0.000 2.459 175 V HA 0.694 4.815 4.120 0.000 0.000 0.295 175 V C 1.000 177.135 176.094 0.070 0.000 1.029 175 V CA -0.140 62.185 62.300 0.042 0.000 0.874 175 V CB 1.588 33.428 31.823 0.030 0.000 0.985 175 V HN 0.707 nan 8.190 nan 0.000 0.438 176 T N 1.522 116.125 114.554 0.081 0.000 2.860 176 T HA 0.277 4.627 4.350 0.000 0.000 0.299 176 T C 1.292 176.073 174.700 0.134 0.000 1.045 176 T CA -0.377 61.791 62.100 0.113 0.000 1.071 176 T CB 1.313 70.254 68.868 0.122 0.000 0.985 176 T HN 0.228 nan 8.240 nan 0.000 0.537 177 V N 1.700 121.714 119.914 0.168 0.000 2.282 177 V HA -0.195 3.925 4.120 0.000 0.000 0.249 177 V C 3.003 179.300 176.094 0.338 0.000 1.057 177 V CA 2.311 64.737 62.300 0.209 0.000 1.032 177 V CB -1.057 30.850 31.823 0.140 0.000 0.645 177 V HN 0.958 nan 8.190 nan 0.000 0.447 178 R N 0.124 120.872 120.500 0.413 0.000 2.097 178 R HA -0.236 4.105 4.340 0.000 0.000 0.236 178 R C 2.086 178.439 176.300 0.087 0.000 1.135 178 R CA 2.475 58.721 56.100 0.243 0.000 0.934 178 R CB -0.498 29.864 30.300 0.102 0.000 0.846 178 R HN 0.534 nan 8.270 nan 0.000 0.431 179 D N -0.280 120.167 120.400 0.078 0.000 2.178 179 D HA -0.062 4.578 4.640 0.000 0.000 0.202 179 D C 1.948 178.279 176.300 0.052 0.000 0.974 179 D CA 1.132 55.157 54.000 0.041 0.000 0.841 179 D CB -0.138 40.683 40.800 0.035 0.000 0.953 179 D HN 0.203 nan 8.370 nan 0.000 0.478 180 S N 0.199 115.948 115.700 0.081 0.000 2.399 180 S HA -0.033 4.437 4.470 0.000 0.000 0.231 180 S C 1.980 176.622 174.600 0.070 0.000 1.022 180 S CA 0.581 58.822 58.200 0.068 0.000 0.983 180 S CB 0.095 63.340 63.200 0.076 0.000 0.803 180 S HN 0.264 nan 8.310 nan 0.000 0.480 181 L N 0.302 121.588 121.223 0.105 0.000 2.638 181 L HA 0.220 4.560 4.340 0.000 0.000 0.232 181 L C 2.092 178.991 176.870 0.048 0.000 1.099 181 L CA 0.080 54.985 54.840 0.108 0.000 0.883 181 L CB -0.131 42.067 42.059 0.232 0.000 1.136 181 L HN 0.167 nan 8.230 nan 0.000 0.492 182 K N 1.240 121.644 120.400 0.007 0.000 2.071 182 K HA -0.338 3.983 4.320 0.000 0.000 0.217 182 K C 2.106 178.691 176.600 -0.024 0.000 1.054 182 K CA 2.236 58.499 56.287 -0.039 0.000 0.937 182 K CB -0.002 32.474 32.500 -0.040 0.000 0.719 182 K HN 0.096 nan 8.250 nan 0.000 0.454 183 K N -0.478 119.917 120.400 -0.008 0.000 2.025 183 K HA -0.100 4.220 4.320 0.000 0.000 0.207 183 K C 2.014 178.613 176.600 -0.001 0.000 1.049 183 K CA 1.164 57.447 56.287 -0.007 0.000 0.933 183 K CB -0.202 32.296 32.500 -0.004 0.000 0.714 183 K HN 0.276 nan 8.250 nan 0.000 0.438 184 A N 1.544 124.368 122.820 0.008 0.000 1.917 184 A HA -0.094 4.226 4.320 0.000 0.000 0.219 184 A C 1.264 178.857 177.584 0.016 0.000 1.182 184 A CA 1.067 53.111 52.037 0.012 0.000 0.633 184 A CB -0.629 18.381 19.000 0.018 0.000 0.819 184 A HN 0.277 nan 8.150 nan 0.000 0.448 189 G N 1.752 110.555 108.800 0.004 0.000 2.221 189 G HA2 -0.294 3.666 3.960 0.000 0.000 0.265 189 G HA3 -0.294 3.666 3.960 0.000 0.000 0.265 189 G C -0.063 174.838 174.900 0.001 0.000 1.041 189 G CA 0.642 45.743 45.100 0.001 0.000 0.807 189 G HN 0.126 nan 8.290 nan 0.000 0.502 190 L N -1.106 120.117 121.223 -0.002 0.000 2.303 190 L HA 0.866 5.206 4.340 0.000 0.000 0.266 190 L C 0.413 177.258 176.870 -0.041 0.000 1.011 190 L CA -1.341 53.496 54.840 -0.005 0.000 0.818 190 L CB 2.161 44.232 42.059 0.020 0.000 1.326 190 L HN 0.139 nan 8.230 nan 0.000 0.435 191 I N 0.549 121.079 120.570 -0.066 0.000 2.722 191 I HA 0.277 4.447 4.170 0.000 0.000 0.295 191 I C -1.931 174.045 176.117 -0.235 0.000 1.161 191 I CA -1.933 59.286 61.300 -0.135 0.000 1.032 191 I CB 3.507 41.446 38.000 -0.101 0.000 1.244 191 I HN 0.330 nan 8.210 nan 0.000 0.421 192 P HA -0.138 nan 4.420 nan 0.000 0.218 192 P C 0.573 177.444 177.300 -0.715 0.000 1.148 192 P CA 1.276 63.769 63.100 -1.011 0.000 0.822 192 P CB 0.245 31.026 31.700 -1.532 0.000 0.784 193 E N -0.996 118.952 120.200 -0.420 0.000 2.338 193 E HA -0.114 4.236 4.350 0.000 0.000 0.197 193 E C 1.616 178.177 176.600 -0.065 0.000 1.007 193 E CA 0.908 57.182 56.400 -0.209 0.000 0.849 193 E CB -1.180 28.433 29.700 -0.146 0.000 0.774 193 E HN 0.440 nan 8.360 nan 0.000 0.506 194 C N -1.692 117.577 119.300 -0.051 0.000 2.855 194 C HA 0.499 4.959 4.460 0.000 0.000 0.279 194 C C 0.565 175.607 174.990 0.086 0.000 1.270 194 C CA -1.255 57.778 59.018 0.024 0.000 1.702 194 C CB -1.341 26.409 27.740 0.017 0.000 1.949 194 C HN 0.184 nan 8.230 nan 0.000 0.618 195 C N 0.697 120.085 119.300 0.147 0.000 3.044 195 C HA 0.919 5.379 4.460 0.000 0.000 0.315 195 C C 0.364 175.623 174.990 0.448 0.000 1.320 195 C CA -0.114 59.074 59.018 0.284 0.000 1.582 195 C CB 1.134 29.085 27.740 0.352 0.000 2.039 195 C HN 0.726 nan 8.230 nan 0.000 0.466 196 A N 0.370 123.348 122.820 0.264 0.000 2.356 196 A HA 0.856 5.176 4.320 0.000 0.000 0.323 196 A C -1.030 176.331 177.584 -0.371 0.000 1.119 196 A CA -0.464 51.542 52.037 -0.052 0.000 0.790 196 A CB 1.297 20.181 19.000 -0.193 0.000 1.273 196 A HN 1.190 nan 8.150 nan 0.000 0.452 197 V N 1.838 121.220 119.914 -0.886 0.000 2.680 197 V HA 0.820 4.941 4.120 0.000 0.000 0.309 197 V C -1.765 173.845 176.094 -0.807 0.000 1.052 197 V CA -0.527 61.282 62.300 -0.819 0.000 0.908 197 V CB 1.498 32.629 31.823 -1.153 0.000 1.001 197 V HN 0.814 nan 8.190 nan 0.000 0.431 198 Y N 4.878 125.103 120.300 -0.124 0.000 2.545 198 Y HA 0.689 5.239 4.550 0.000 0.000 0.348 198 Y C 0.203 176.104 175.900 0.001 0.000 1.002 198 Y CA -0.939 57.120 58.100 -0.068 0.000 1.039 198 Y CB 1.701 40.133 38.460 -0.046 0.000 1.271 198 Y HN 0.728 nan 8.280 nan 0.000 0.467 199 R N 1.868 122.467 120.500 0.166 0.000 2.668 199 R HA 0.657 4.997 4.340 0.000 0.000 0.279 199 R C -1.328 175.038 176.300 0.110 0.000 0.976 199 R CA -0.678 55.504 56.100 0.136 0.000 0.978 199 R CB 1.129 31.473 30.300 0.074 0.000 1.133 199 R HN 0.537 nan 8.270 nan 0.000 0.484 200 I N 2.368 123.008 120.570 0.117 0.000 2.371 200 I HA 0.242 4.412 4.170 0.000 0.000 0.290 200 I C 0.004 176.139 176.117 0.030 0.000 1.028 200 I CA -0.075 61.250 61.300 0.041 0.000 1.345 200 I CB 0.896 38.941 38.000 0.075 0.000 1.407 200 I HN 0.738 nan 8.210 nan 0.000 0.501 205 K N 2.050 122.341 120.400 -0.181 0.000 2.281 205 K HA 0.677 4.997 4.320 0.000 0.000 0.272 205 K C -0.375 176.165 176.600 -0.100 0.000 1.048 205 K CA -0.659 55.486 56.287 -0.238 0.000 0.898 205 K CB 0.610 32.803 32.500 -0.512 0.000 1.128 205 K HN 0.098 nan 8.250 nan 0.000 0.460 206 K N 4.033 124.465 120.400 0.054 0.000 2.376 206 K HA 0.476 4.796 4.320 0.000 0.000 0.257 206 K C -2.886 173.845 176.600 0.218 0.000 0.939 206 K CA -2.403 53.950 56.287 0.111 0.000 0.809 206 K CB 2.404 34.929 32.500 0.041 0.000 1.121 206 K HN 0.458 nan 8.250 nan 0.000 0.425 207 P HA 0.233 nan 4.420 nan 0.000 0.276 207 P C -0.160 177.068 177.300 -0.121 0.000 1.235 207 P CA -0.334 62.753 63.100 -0.022 0.000 0.772 207 P CB 0.530 32.217 31.700 -0.022 0.000 0.871 208 I N -0.315 120.106 120.570 -0.247 0.000 2.846 208 I HA 0.782 4.952 4.170 0.000 0.000 0.307 208 I C 0.074 176.013 176.117 -0.297 0.000 1.053 208 I CA -1.350 59.825 61.300 -0.208 0.000 1.050 208 I CB 2.266 40.171 38.000 -0.158 0.000 1.239 208 I HN 0.259 nan 8.210 nan 0.000 0.439 209 G N 2.373 111.065 108.800 -0.180 0.000 2.432 209 G HA2 0.153 4.113 3.960 0.000 0.000 0.257 209 G HA3 0.153 4.113 3.960 0.000 0.000 0.257 209 G C -0.279 174.553 174.900 -0.113 0.000 1.238 209 G CA -0.475 44.550 45.100 -0.125 0.000 0.838 209 G HN 0.952 nan 8.290 nan 0.000 0.547 210 W N -0.125 121.158 121.300 -0.029 0.000 2.392 210 W HA -0.013 4.647 4.660 0.000 0.000 0.279 210 W C 1.454 177.974 176.519 0.001 0.000 1.225 210 W CA 0.485 57.820 57.345 -0.016 0.000 1.233 210 W CB 0.465 29.913 29.460 -0.019 0.000 1.122 210 W HN 0.428 nan 8.180 nan 0.000 0.561 211 D N -0.756 119.769 120.400 0.210 0.000 2.328 211 D HA 0.005 4.645 4.640 0.000 0.000 0.221 211 D C 0.311 176.675 176.300 0.108 0.000 1.072 211 D CA 0.523 54.610 54.000 0.144 0.000 0.850 211 D CB -0.276 40.588 40.800 0.107 0.000 0.922 211 D HN -0.124 nan 8.370 nan 0.000 0.516 212 T N 1.779 116.385 114.554 0.087 0.000 2.923 212 T HA -0.111 4.239 4.350 0.000 0.000 0.304 212 T C 0.339 175.126 174.700 0.144 0.000 1.044 212 T CA 0.185 62.335 62.100 0.084 0.000 1.141 212 T CB 0.908 69.803 68.868 0.045 0.000 1.023 212 T HN 0.009 nan 8.240 nan 0.000 0.533 213 D N 1.988 122.521 120.400 0.221 0.000 2.358 213 D HA -0.000 4.640 4.640 0.000 0.000 0.258 213 D C 1.037 177.484 176.300 0.244 0.000 1.223 213 D CA -0.416 53.739 54.000 0.259 0.000 0.886 213 D CB 0.476 41.496 40.800 0.366 0.000 1.120 213 D HN 0.494 nan 8.370 nan 0.000 0.482 214 I N 3.667 124.315 120.570 0.130 0.000 2.454 214 I HA -0.264 3.906 4.170 0.000 0.000 0.254 214 I C 2.107 178.255 176.117 0.051 0.000 1.156 214 I CA 1.486 62.842 61.300 0.093 0.000 1.433 214 I CB -0.040 38.000 38.000 0.067 0.000 1.082 214 I HN 0.444 nan 8.210 nan 0.000 0.432 215 S N -0.627 115.055 115.700 -0.029 0.000 2.423 215 S HA -0.217 4.253 4.470 0.000 0.000 0.231 215 S C 1.663 176.136 174.600 -0.213 0.000 1.014 215 S CA 0.868 58.972 58.200 -0.160 0.000 0.965 215 S CB -1.323 61.706 63.200 -0.284 0.000 0.785 215 S HN 0.682 nan 8.310 nan 0.000 0.495 216 W N 1.547 122.846 121.300 -0.003 0.000 2.468 216 W HA 0.272 4.932 4.660 -0.000 0.000 0.262 216 W C 1.415 177.924 176.519 -0.017 0.000 1.241 216 W CA 0.047 57.387 57.345 -0.010 0.000 1.232 216 W CB -0.281 29.175 29.460 -0.007 0.000 1.124 216 W HN 0.294 nan 8.180 nan 0.000 0.597 217 L N -0.253 121.057 121.223 0.146 0.000 2.728 217 L HA 0.208 4.548 4.340 0.000 0.000 0.238 217 L C 0.681 177.560 176.870 0.015 0.000 1.143 217 L CA -0.170 54.721 54.840 0.085 0.000 0.937 217 L CB -0.833 41.276 42.059 0.083 0.000 1.225 217 L HN -0.358 nan 8.230 nan 0.000 0.507 218 T N 1.172 115.711 114.554 -0.026 0.000 2.891 218 T HA 0.157 4.507 4.350 0.000 0.000 0.296 218 T C 1.348 175.913 174.700 -0.225 0.000 1.025 218 T CA 1.346 63.385 62.100 -0.102 0.000 1.149 218 T CB 0.691 69.487 68.868 -0.120 0.000 1.007 218 T HN 0.660 nan 8.240 nan 0.000 0.528 219 G N 2.690 111.275 108.800 -0.359 0.000 2.234 219 G HA2 -0.210 3.750 3.960 0.000 0.000 0.260 219 G HA3 -0.210 3.750 3.960 0.000 0.000 0.260 219 G C 0.115 174.969 174.900 -0.077 0.000 0.987 219 G CA 0.024 44.883 45.100 -0.402 0.000 0.625 219 G HN 0.669 nan 8.290 nan 0.000 0.532 220 E N 0.625 120.813 120.200 -0.020 0.000 2.280 220 E HA 0.483 4.833 4.350 0.000 0.000 0.261 220 E C -0.103 176.552 176.600 0.091 0.000 1.088 220 E CA -0.395 56.032 56.400 0.046 0.000 0.915 220 E CB 0.865 30.596 29.700 0.052 0.000 1.141 220 E HN 0.532 nan 8.360 nan 0.000 0.433 221 E N 1.117 121.407 120.200 0.149 0.000 2.151 221 E HA 0.370 4.720 4.350 0.000 0.000 0.275 221 E C -0.619 176.136 176.600 0.257 0.000 0.936 221 E CA -0.316 56.220 56.400 0.226 0.000 0.777 221 E CB 1.337 31.267 29.700 0.384 0.000 1.108 221 E HN 0.185 nan 8.360 nan 0.000 0.401 222 L N 2.608 123.950 121.223 0.198 0.000 2.334 222 L HA 0.529 4.869 4.340 0.000 0.000 0.270 222 L C -0.536 176.480 176.870 0.244 0.000 1.018 222 L CA -0.917 54.057 54.840 0.224 0.000 0.811 222 L CB 1.081 43.193 42.059 0.090 0.000 1.271 222 L HN 0.530 nan 8.230 nan 0.000 0.443 223 H N -0.122 119.072 119.070 0.206 0.000 2.600 223 H HA 0.567 5.123 4.556 0.000 0.000 0.357 223 H C -1.061 174.397 175.328 0.216 0.000 1.106 223 H CA -0.470 55.728 56.048 0.249 0.000 1.193 223 H CB 2.268 32.158 29.762 0.214 0.000 1.594 223 H HN 0.127 nan 8.280 nan 0.000 0.526 224 V N 3.038 123.125 119.914 0.287 0.000 2.448 224 V HA 0.328 4.448 4.120 0.000 0.000 0.295 224 V C -0.169 176.083 176.094 0.263 0.000 1.025 224 V CA -0.647 61.794 62.300 0.235 0.000 0.859 224 V CB 1.643 33.611 31.823 0.241 0.000 0.988 224 V HN 0.768 nan 8.190 nan 0.000 0.431 225 E N 2.468 122.830 120.200 0.271 0.000 2.256 225 E HA 0.575 4.925 4.350 0.000 0.000 0.267 225 E C -1.225 175.498 176.600 0.205 0.000 0.892 225 E CA -0.798 55.748 56.400 0.243 0.000 0.775 225 E CB 2.762 32.643 29.700 0.302 0.000 1.207 225 E HN 0.441 nan 8.360 nan 0.000 0.420 226 V N 3.518 123.528 119.914 0.160 0.000 2.614 226 V HA 0.094 4.214 4.120 0.000 0.000 0.291 226 V C 0.548 176.719 176.094 0.127 0.000 1.049 226 V CA -0.258 62.122 62.300 0.134 0.000 1.038 226 V CB 0.417 32.301 31.823 0.100 0.000 0.980 226 V HN 0.557 nan 8.190 nan 0.000 0.481 227 L N 3.385 124.680 121.223 0.120 0.000 2.482 227 L HA 0.158 4.498 4.340 0.000 0.000 0.273 227 L C 0.940 177.860 176.870 0.085 0.000 1.228 227 L CA -0.260 54.643 54.840 0.105 0.000 0.827 227 L CB 0.132 42.249 42.059 0.095 0.000 1.099 227 L HN 0.596 nan 8.230 nan 0.000 0.494 228 E N 1.573 121.819 120.200 0.076 0.000 2.442 228 E HA -0.094 4.256 4.350 0.000 0.000 0.262 228 E C -0.270 176.366 176.600 0.060 0.000 1.004 228 E CA 0.124 56.561 56.400 0.062 0.000 0.928 228 E CB 0.223 29.955 29.700 0.054 0.000 0.937 228 E HN 0.297 nan 8.360 nan 0.000 0.446 229 N N 2.679 121.412 118.700 0.055 0.000 2.555 229 N HA 0.114 4.854 4.740 0.000 0.000 0.244 229 N C -1.606 173.939 175.510 0.058 0.000 1.114 229 N CA -0.132 52.952 53.050 0.057 0.000 0.963 229 N CB 0.048 38.562 38.487 0.045 0.000 1.276 229 N HN 0.059 nan 8.380 nan 0.000 0.510 230 V N 4.132 124.088 119.914 0.069 0.000 2.623 230 V HA 0.433 4.553 4.120 0.000 0.000 0.304 230 V C -2.028 174.122 176.094 0.094 0.000 1.054 230 V CA -1.552 60.787 62.300 0.066 0.000 0.882 230 V CB 1.763 33.614 31.823 0.046 0.000 1.002 230 V HN 0.470 nan 8.190 nan 0.000 0.424 231 P HA 0.243 nan 4.420 nan 0.000 0.267 231 P C -0.346 176.956 177.300 0.004 0.000 1.200 231 P CA -0.106 63.135 63.100 0.235 0.000 0.772 231 P CB 0.471 32.297 31.700 0.211 0.000 0.855 232 L N 0.937 121.952 121.223 -0.346 0.000 2.475 232 L HA 0.148 4.488 4.340 0.000 0.000 0.253 232 L C 2.077 178.792 176.870 -0.258 0.000 1.198 232 L CA -0.216 54.380 54.840 -0.407 0.000 0.814 232 L CB 0.044 41.718 42.059 -0.641 0.000 1.134 232 L HN 0.532 nan 8.230 nan 0.000 0.478 233 T N -4.454 110.007 114.554 -0.154 0.000 2.881 233 T HA -0.145 4.205 4.350 0.000 0.000 0.270 233 T C 1.434 176.096 174.700 -0.063 0.000 1.068 233 T CA 1.385 63.438 62.100 -0.077 0.000 1.131 233 T CB -0.625 68.213 68.868 -0.049 0.000 0.871 233 T HN 0.827 nan 8.240 nan 0.000 0.479 234 T N -1.364 113.123 114.554 -0.111 0.000 3.088 234 T HA 0.132 4.482 4.350 0.000 0.000 0.259 234 T C 0.821 175.554 174.700 0.056 0.000 1.122 234 T CA -0.121 61.954 62.100 -0.040 0.000 1.095 234 T CB -0.667 68.175 68.868 -0.043 0.000 0.930 234 T HN 0.657 nan 8.240 nan 0.000 0.508 235 H N 0.000 119.072 119.070 0.003 0.000 2.539 235 H HA 0.000 4.556 4.556 0.000 0.000 0.296 235 H CA 0.000 56.050 56.048 0.003 0.000 1.023 235 H CB 0.000 29.764 29.762 0.004 0.000 1.292 235 H HN 0.000 nan 8.280 nan 0.000 0.496