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 3bt3_1_A DATA FIRST_RESID 134 DATA SEQUENCE ERGYVVRENG PVYFTKDMDK TVKWFEEILG WSGDIVARDD EGFGDYGCVF DATA SEQUENCE DYPSEVAVAH XXPFRGFHLF KGEPIKGVAG FMMIEGIDAL HKYVKENGWD DATA SEQUENCE QISDIYTQPW GARECSITTT DGCILRFFES I 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 E HA 0.000 nan 4.350 nan 0.000 0.291 134 E C 0.000 176.514 176.600 -0.143 0.000 1.382 134 E CA 0.000 56.263 56.400 -0.229 0.000 0.976 134 E CB 0.000 29.184 29.700 -0.860 0.000 0.812 135 R N -0.688 119.747 120.500 -0.108 0.000 3.072 135 R HA 0.529 4.865 4.340 -0.006 0.000 0.293 135 R C -0.153 176.174 176.300 0.045 0.000 1.210 135 R CA 0.762 56.846 56.100 -0.028 0.000 1.121 135 R CB 0.836 31.143 30.300 0.012 0.000 1.286 135 R HN 0.925 nan 8.270 nan 0.000 0.393 136 G N 2.166 110.977 108.800 0.019 0.000 2.194 136 G HA2 -0.263 3.693 3.960 -0.006 0.000 0.236 136 G HA3 -0.263 3.693 3.960 -0.006 0.000 0.236 136 G C -0.738 174.253 174.900 0.151 0.000 0.987 136 G CA 0.561 45.709 45.100 0.079 0.000 0.635 136 G HN 0.958 nan 8.290 nan 0.000 0.520 137 Y N -1.123 119.179 120.300 0.004 0.000 2.552 137 Y HA 0.718 5.264 4.550 -0.007 0.000 0.337 137 Y C -0.553 175.351 175.900 0.007 0.000 1.094 137 Y CA -1.202 56.901 58.100 0.005 0.000 1.028 137 Y CB 1.408 39.871 38.460 0.005 0.000 1.321 137 Y HN 1.042 nan 8.280 nan 0.000 0.456 138 V N 0.769 120.727 119.914 0.074 0.000 2.823 138 V HA 0.810 4.926 4.120 -0.006 0.000 0.312 138 V C -1.195 174.985 176.094 0.142 0.000 1.072 138 V CA -1.161 61.132 62.300 -0.011 0.000 0.937 138 V CB 1.406 33.220 31.823 -0.015 0.000 1.013 138 V HN 0.814 nan 8.190 nan 0.000 0.430 139 V N 4.475 124.452 119.914 0.106 0.000 2.389 139 V HA 0.387 4.503 4.120 -0.006 0.000 0.264 139 V C 1.271 177.416 176.094 0.086 0.000 1.049 139 V CA -0.170 62.212 62.300 0.136 0.000 0.932 139 V CB 0.594 32.497 31.823 0.134 0.000 1.011 139 V HN 0.973 nan 8.190 nan 0.000 0.475 140 R N 2.753 123.302 120.500 0.083 0.000 2.080 140 R HA 0.184 4.520 4.340 -0.006 0.000 0.222 140 R C 0.550 176.895 176.300 0.076 0.000 1.107 140 R CA 1.159 57.293 56.100 0.056 0.000 0.980 140 R CB 0.218 30.538 30.300 0.033 0.000 0.879 140 R HN 0.801 nan 8.270 nan 0.000 0.439 141 E N -1.086 119.181 120.200 0.112 0.000 2.383 141 E HA 0.298 4.644 4.350 -0.006 0.000 0.275 141 E C -1.339 175.380 176.600 0.198 0.000 0.918 141 E CA -0.701 55.798 56.400 0.166 0.000 0.764 141 E CB 1.848 31.685 29.700 0.228 0.000 1.252 141 E HN -0.114 nan 8.360 nan 0.000 0.449 142 N N 0.626 119.457 118.700 0.218 0.000 2.732 142 N HA 0.181 4.917 4.740 -0.006 0.000 0.230 142 N C -1.209 174.438 175.510 0.229 0.000 1.487 142 N CA -0.155 53.029 53.050 0.223 0.000 0.765 142 N CB 1.012 39.591 38.487 0.152 0.000 1.384 142 N HN 0.597 nan 8.380 nan 0.000 0.530 143 G N 1.699 110.723 108.800 0.374 0.000 2.415 143 G HA2 0.379 4.335 3.960 -0.006 0.000 0.269 143 G HA3 0.379 4.335 3.960 -0.006 0.000 0.269 143 G C -2.289 172.786 174.900 0.291 0.000 1.209 143 G CA -0.834 44.382 45.100 0.193 0.000 0.835 143 G HN 0.287 nan 8.290 nan 0.000 0.534 144 P HA 0.149 nan 4.420 nan 0.000 0.269 144 P C 0.262 177.835 177.300 0.454 0.000 1.215 144 P CA -0.102 63.133 63.100 0.225 0.000 0.780 144 P CB 1.094 32.842 31.700 0.079 0.000 0.898 145 V N 0.153 120.348 119.914 0.469 0.000 2.716 145 V HA 0.564 4.681 4.120 -0.006 0.000 0.304 145 V C -0.819 175.494 176.094 0.364 0.000 1.053 145 V CA -0.856 61.709 62.300 0.442 0.000 0.984 145 V CB 1.210 33.229 31.823 0.327 0.000 1.021 145 V HN 0.602 nan 8.190 nan 0.000 0.467 146 Y N 2.935 123.215 120.300 -0.033 0.000 2.401 146 Y HA 0.708 5.256 4.550 -0.004 0.000 0.330 146 Y C -1.452 174.251 175.900 -0.329 0.000 1.071 146 Y CA -0.979 57.054 58.100 -0.111 0.000 1.049 146 Y CB 1.900 40.298 38.460 -0.104 0.000 1.239 146 Y HN 0.687 nan 8.280 nan 0.000 0.437 147 F N 3.344 123.349 119.950 0.090 0.000 2.422 147 F HA 0.672 5.196 4.527 -0.005 0.000 0.333 147 F C 0.313 176.186 175.800 0.121 0.000 1.095 147 F CA -0.538 57.561 58.000 0.164 0.000 1.038 147 F CB 2.209 41.259 39.000 0.083 0.000 1.156 147 F HN 0.377 nan 8.300 nan 0.000 0.483 148 T N 1.839 116.594 114.554 0.335 0.000 2.956 148 T HA 0.284 4.630 4.350 -0.006 0.000 0.312 148 T C 0.377 175.180 174.700 0.172 0.000 1.151 148 T CA -0.783 61.460 62.100 0.238 0.000 1.024 148 T CB 1.289 70.313 68.868 0.261 0.000 1.140 148 T HN 0.499 nan 8.240 nan 0.000 0.473 149 K N 1.780 122.241 120.400 0.103 0.000 2.365 149 K HA 0.171 4.487 4.320 -0.006 0.000 0.197 149 K C 0.017 176.627 176.600 0.018 0.000 1.042 149 K CA 0.442 56.749 56.287 0.033 0.000 0.987 149 K CB 0.199 32.691 32.500 -0.014 0.000 0.779 149 K HN 0.597 nan 8.250 nan 0.000 0.484 150 D N 0.049 120.511 120.400 0.104 0.000 2.381 150 D HA 0.147 4.783 4.640 -0.006 0.000 0.245 150 D C 0.629 177.040 176.300 0.184 0.000 1.297 150 D CA -0.090 54.035 54.000 0.208 0.000 0.931 150 D CB 0.420 41.347 40.800 0.212 0.000 1.334 150 D HN -0.185 nan 8.370 nan 0.000 0.535 151 M N 1.555 121.261 119.600 0.177 0.000 2.082 151 M HA -0.188 4.288 4.480 -0.006 0.000 0.258 151 M C 1.121 177.453 176.300 0.054 0.000 1.069 151 M CA 1.722 57.074 55.300 0.088 0.000 1.102 151 M CB 0.196 32.829 32.600 0.055 0.000 1.336 151 M HN 0.299 nan 8.290 nan 0.000 0.404 152 D N -0.124 120.316 120.400 0.067 0.000 2.116 152 D HA -0.240 4.396 4.640 -0.006 0.000 0.193 152 D C 1.838 178.169 176.300 0.053 0.000 0.998 152 D CA 1.604 55.622 54.000 0.031 0.000 0.836 152 D CB -0.307 40.497 40.800 0.006 0.000 0.951 152 D HN 0.453 nan 8.370 nan 0.000 0.449 153 K N 0.382 120.833 120.400 0.086 0.000 2.097 153 K HA -0.109 4.207 4.320 -0.006 0.000 0.206 153 K C 2.018 178.682 176.600 0.107 0.000 1.049 153 K CA 1.320 57.663 56.287 0.094 0.000 0.933 153 K CB 0.045 32.606 32.500 0.101 0.000 0.717 153 K HN -0.044 nan 8.250 nan 0.000 0.442 154 T N 0.498 115.109 114.554 0.096 0.000 2.746 154 T HA -0.101 4.246 4.350 -0.006 0.000 0.267 154 T C 1.803 176.625 174.700 0.203 0.000 1.039 154 T CA 1.355 63.526 62.100 0.118 0.000 1.142 154 T CB -0.091 68.819 68.868 0.069 0.000 0.866 154 T HN 0.002 nan 8.240 nan 0.000 0.444 155 V N 1.262 121.223 119.914 0.078 0.000 2.427 155 V HA -0.142 3.974 4.120 -0.006 0.000 0.248 155 V C 2.421 178.562 176.094 0.078 0.000 1.051 155 V CA 1.552 63.870 62.300 0.031 0.000 1.048 155 V CB -0.427 31.358 31.823 -0.064 0.000 0.666 155 V HN 0.446 nan 8.190 nan 0.000 0.456 156 K N -1.518 118.927 120.400 0.074 0.000 2.148 156 K HA -0.221 4.095 4.320 -0.006 0.000 0.204 156 K C 1.906 178.526 176.600 0.033 0.000 1.050 156 K CA 1.758 58.073 56.287 0.046 0.000 0.942 156 K CB -0.234 32.294 32.500 0.047 0.000 0.724 156 K HN 0.624 nan 8.250 nan 0.000 0.446 157 W N 0.576 121.804 121.300 -0.120 0.000 2.379 157 W HA -0.137 4.520 4.660 -0.005 0.000 0.307 157 W C 1.483 177.802 176.519 -0.333 0.000 1.200 157 W CA 1.282 58.460 57.345 -0.278 0.000 1.297 157 W CB -0.377 28.850 29.460 -0.388 0.000 1.140 157 W HN -0.089 nan 8.180 nan 0.000 0.507 158 F N 1.130 120.982 119.950 -0.164 0.000 2.202 158 F HA -0.201 4.322 4.527 -0.007 0.000 0.301 158 F C 2.310 177.908 175.800 -0.338 0.000 1.082 158 F CA 2.202 59.964 58.000 -0.397 0.000 1.313 158 F CB -0.513 38.330 39.000 -0.261 0.000 1.024 158 F HN -0.013 nan 8.300 nan 0.000 0.495 159 E N -0.314 119.865 120.200 -0.035 0.000 2.033 159 E HA -0.148 4.198 4.350 -0.006 0.000 0.189 159 E C 2.066 178.607 176.600 -0.098 0.000 0.979 159 E CA 1.130 57.522 56.400 -0.014 0.000 0.802 159 E CB -0.149 29.553 29.700 0.003 0.000 0.763 159 E HN 0.455 nan 8.360 nan 0.000 0.449 160 E N 0.199 120.281 120.200 -0.197 0.000 2.152 160 E HA -0.128 4.218 4.350 -0.006 0.000 0.192 160 E C 1.834 178.205 176.600 -0.382 0.000 0.983 160 E CA 0.650 56.911 56.400 -0.232 0.000 0.818 160 E CB 0.235 29.821 29.700 -0.190 0.000 0.758 160 E HN 0.207 nan 8.360 nan 0.000 0.467 161 I N 0.018 120.187 120.570 -0.669 0.000 2.729 161 I HA -0.052 4.114 4.170 -0.006 0.000 0.256 161 I C 2.042 177.816 176.117 -0.571 0.000 1.115 161 I CA 0.876 61.697 61.300 -0.798 0.000 1.446 161 I CB -0.612 36.509 38.000 -1.464 0.000 1.176 161 I HN 0.096 nan 8.210 nan 0.000 0.446 162 L N 0.474 121.321 121.223 -0.626 0.000 2.567 162 L HA 0.264 4.600 4.340 -0.006 0.000 0.225 162 L C 1.301 178.300 176.870 0.216 0.000 1.119 162 L CA 0.600 55.272 54.840 -0.280 0.000 0.871 162 L CB -0.204 41.419 42.059 -0.727 0.000 1.036 162 L HN 0.491 nan 8.230 nan 0.000 0.459 163 G N -0.606 108.351 108.800 0.262 0.000 2.176 163 G HA2 -0.255 3.701 3.960 -0.006 0.000 0.252 163 G HA3 -0.255 3.701 3.960 -0.006 0.000 0.252 163 G C -0.232 174.862 174.900 0.324 0.000 1.024 163 G CA -0.154 45.132 45.100 0.310 0.000 0.755 163 G HN 0.174 nan 8.290 nan 0.000 0.507 164 W N 0.216 121.510 121.300 -0.010 0.000 2.030 164 W HA 0.778 5.434 4.660 -0.006 0.000 0.412 164 W C 0.794 177.287 176.519 -0.043 0.000 1.715 164 W CA -0.415 56.925 57.345 -0.008 0.000 1.895 164 W CB 0.634 30.129 29.460 0.059 0.000 1.381 164 W HN 0.133 nan 8.180 nan 0.000 0.717 165 S N -0.693 115.091 115.700 0.139 0.000 2.600 165 S HA 0.885 5.351 4.470 -0.006 0.000 0.300 165 S C -0.261 174.126 174.600 -0.355 0.000 1.087 165 S CA -0.629 57.574 58.200 0.005 0.000 0.965 165 S CB 1.877 65.189 63.200 0.186 0.000 1.089 165 S HN 0.627 nan 8.310 nan 0.000 0.496 166 G N 0.397 109.020 108.800 -0.296 0.000 2.660 166 G HA2 0.635 4.591 3.960 -0.006 0.000 0.290 166 G HA3 0.635 4.591 3.960 -0.006 0.000 0.290 166 G C -2.386 172.374 174.900 -0.233 0.000 1.432 166 G CA -0.407 44.411 45.100 -0.469 0.000 0.807 166 G HN 0.585 nan 8.290 nan 0.000 0.485 167 D N -0.193 120.065 120.400 -0.237 0.000 2.878 167 D HA 0.250 4.886 4.640 -0.006 0.000 0.211 167 D C -1.136 175.078 176.300 -0.143 0.000 1.271 167 D CA -0.404 53.532 54.000 -0.107 0.000 0.845 167 D CB 2.392 43.196 40.800 0.006 0.000 1.679 167 D HN 0.299 nan 8.370 nan 0.000 0.536 168 I N 3.758 124.268 120.570 -0.100 0.000 2.304 168 I HA 0.124 4.290 4.170 -0.006 0.000 0.291 168 I C 1.479 177.570 176.117 -0.043 0.000 1.018 168 I CA -0.535 60.705 61.300 -0.100 0.000 1.260 168 I CB 1.959 39.919 38.000 -0.066 0.000 1.390 168 I HN 0.274 nan 8.210 nan 0.000 0.475 169 V N 5.828 125.724 119.914 -0.031 0.000 2.878 169 V HA 0.164 4.280 4.120 -0.006 0.000 0.250 169 V C 0.820 176.971 176.094 0.095 0.000 1.075 169 V CA 0.839 63.178 62.300 0.064 0.000 1.096 169 V CB -0.052 31.875 31.823 0.173 0.000 0.724 169 V HN 0.820 nan 8.190 nan 0.000 0.467 170 A N -0.028 122.854 122.820 0.104 0.000 2.488 170 A HA 0.793 5.109 4.320 -0.006 0.000 0.298 170 A C -0.578 177.064 177.584 0.096 0.000 1.044 170 A CA -0.706 51.395 52.037 0.106 0.000 0.693 170 A CB 1.504 20.590 19.000 0.145 0.000 1.272 170 A HN 0.271 nan 8.150 nan 0.000 0.402 171 R N 0.690 121.238 120.500 0.079 0.000 2.873 171 R HA 0.579 4.915 4.340 -0.006 0.000 0.264 171 R C -0.838 175.522 176.300 0.099 0.000 1.026 171 R CA -0.795 55.356 56.100 0.085 0.000 1.002 171 R CB 1.355 31.680 30.300 0.043 0.000 1.174 171 R HN 0.881 nan 8.270 nan 0.000 0.488 172 D N -0.767 119.711 120.400 0.130 0.000 2.506 172 D HA -0.030 4.606 4.640 -0.006 0.000 0.272 172 D C 0.397 176.761 176.300 0.106 0.000 1.214 172 D CA -0.504 53.572 54.000 0.126 0.000 1.067 172 D CB 0.306 41.201 40.800 0.157 0.000 1.117 172 D HN 0.537 nan 8.370 nan 0.000 0.578 173 D N -0.873 119.584 120.400 0.095 0.000 2.309 173 D HA -0.185 4.452 4.640 -0.006 0.000 0.212 173 D C 0.662 177.015 176.300 0.089 0.000 0.968 173 D CA 0.794 54.840 54.000 0.077 0.000 0.882 173 D CB -0.210 40.628 40.800 0.063 0.000 0.918 173 D HN 0.625 nan 8.370 nan 0.000 0.503 174 E N -0.299 119.987 120.200 0.144 0.000 2.474 174 E HA 0.271 4.617 4.350 -0.006 0.000 0.195 174 E C 1.075 177.744 176.600 0.115 0.000 1.039 174 E CA 0.247 56.758 56.400 0.184 0.000 0.881 174 E CB 0.567 30.447 29.700 0.300 0.000 0.970 174 E HN 0.425 nan 8.360 nan 0.000 0.486 175 G N 0.935 109.764 108.800 0.049 0.000 2.176 175 G HA2 -0.261 3.695 3.960 -0.006 0.000 0.232 175 G HA3 -0.261 3.695 3.960 -0.006 0.000 0.232 175 G C -0.012 174.749 174.900 -0.232 0.000 0.986 175 G CA -0.392 44.635 45.100 -0.122 0.000 0.643 175 G HN 0.176 nan 8.290 nan 0.000 0.522 176 F N 1.448 121.418 119.950 0.033 0.000 2.371 176 F HA 0.580 5.103 4.527 -0.006 0.000 0.329 176 F C 1.407 177.231 175.800 0.040 0.000 1.107 176 F CA 0.092 58.113 58.000 0.036 0.000 1.137 176 F CB 1.081 40.107 39.000 0.043 0.000 1.214 176 F HN 0.165 nan 8.300 nan 0.000 0.536 177 G N 1.245 110.166 108.800 0.203 0.000 2.378 177 G HA2 0.120 4.077 3.960 -0.006 0.000 0.255 177 G HA3 0.120 4.077 3.960 -0.006 0.000 0.255 177 G C 0.061 175.057 174.900 0.159 0.000 1.270 177 G CA -0.418 44.758 45.100 0.126 0.000 0.876 177 G HN 0.689 nan 8.290 nan 0.000 0.521 178 D N -0.152 120.344 120.400 0.160 0.000 2.323 178 D HA 0.059 4.695 4.640 -0.006 0.000 0.218 178 D C -0.361 176.095 176.300 0.260 0.000 0.973 178 D CA 0.976 55.103 54.000 0.212 0.000 0.890 178 D CB 0.457 41.381 40.800 0.207 0.000 1.011 178 D HN 0.388 nan 8.370 nan 0.000 0.499 179 Y N -0.263 120.061 120.300 0.041 0.000 2.504 179 Y HA 0.506 5.052 4.550 -0.007 0.000 0.344 179 Y C -0.224 175.617 175.900 -0.097 0.000 1.023 179 Y CA -0.415 57.647 58.100 -0.063 0.000 1.020 179 Y CB 1.889 40.339 38.460 -0.018 0.000 1.282 179 Y HN 0.003 nan 8.280 nan 0.000 0.454 180 G N 1.172 109.222 108.800 -1.251 0.000 2.490 180 G HA2 0.565 4.521 3.960 -0.006 0.000 0.308 180 G HA3 0.565 4.521 3.960 -0.006 0.000 0.308 180 G C -1.604 172.760 174.900 -0.892 0.000 1.286 180 G CA -0.248 44.331 45.100 -0.868 0.000 0.825 180 G HN 1.447 nan 8.290 nan 0.000 0.479 181 C N -1.739 117.234 119.300 -0.545 0.000 3.312 181 C HA 0.898 5.354 4.460 -0.006 0.000 0.332 181 C C -0.714 173.942 174.990 -0.558 0.000 1.340 181 C CA -0.327 58.429 59.018 -0.437 0.000 1.265 181 C CB 0.984 28.552 27.740 -0.287 0.000 1.563 181 C HN 2.042 nan 8.230 nan 0.000 0.471 182 V N -0.628 118.967 119.914 -0.532 0.000 2.876 182 V HA 1.021 5.137 4.120 -0.006 0.000 0.312 182 V C -0.883 174.936 176.094 -0.460 0.000 1.085 182 V CA -0.528 61.327 62.300 -0.741 0.000 0.945 182 V CB 1.476 32.838 31.823 -0.768 0.000 1.017 182 V HN 1.460 nan 8.190 nan 0.000 0.428 183 F N 0.800 120.707 119.950 -0.072 0.000 2.631 183 F HA 0.660 5.183 4.527 -0.006 0.000 0.308 183 F C 0.837 176.096 175.800 -0.902 0.000 1.097 183 F CA -0.995 56.652 58.000 -0.589 0.000 0.952 183 F CB 1.061 39.510 39.000 -0.919 0.000 1.307 183 F HN 0.575 nan 8.300 nan 0.000 0.450 184 D N 0.255 119.870 120.400 -1.309 0.000 2.224 184 D HA -0.113 4.523 4.640 -0.006 0.000 0.205 184 D C 0.271 176.238 176.300 -0.555 0.000 0.965 184 D CA 1.057 54.243 54.000 -1.356 0.000 0.852 184 D CB -0.433 39.596 40.800 -1.286 0.000 0.947 184 D HN 0.636 nan 8.370 nan 0.000 0.494 185 Y N 0.620 120.782 120.300 -0.230 0.000 2.344 185 Y HA 0.603 5.149 4.550 -0.007 0.000 0.330 185 Y C -2.289 173.597 175.900 -0.025 0.000 1.330 185 Y CA -2.933 55.081 58.100 -0.143 0.000 1.479 185 Y CB -1.067 37.284 38.460 -0.182 0.000 1.428 185 Y HN -0.299 nan 8.280 nan 0.000 0.544 186 P HA 0.162 nan 4.420 nan 0.000 0.274 186 P C 0.204 177.548 177.300 0.073 0.000 1.246 186 P CA -0.100 63.056 63.100 0.095 0.000 0.795 186 P CB 0.959 32.688 31.700 0.049 0.000 1.006 187 S N 0.335 116.087 115.700 0.087 0.000 2.400 187 S HA -0.203 4.263 4.470 -0.006 0.000 0.232 187 S C 1.574 176.143 174.600 -0.052 0.000 1.025 187 S CA 1.413 59.639 58.200 0.042 0.000 0.993 187 S CB -0.836 62.420 63.200 0.094 0.000 0.808 187 S HN 0.670 nan 8.310 nan 0.000 0.478 188 E N 1.068 121.250 120.200 -0.029 0.000 2.147 188 E HA -0.163 4.183 4.350 -0.006 0.000 0.199 188 E C 0.071 176.613 176.600 -0.096 0.000 1.005 188 E CA 1.053 57.422 56.400 -0.052 0.000 0.810 188 E CB -0.432 29.245 29.700 -0.038 0.000 0.736 188 E HN 0.305 nan 8.360 nan 0.000 0.460 189 V N 0.812 120.666 119.914 -0.101 0.000 2.347 189 V HA 0.551 4.667 4.120 -0.006 0.000 0.280 189 V C 0.425 176.405 176.094 -0.190 0.000 1.021 189 V CA 0.195 62.395 62.300 -0.166 0.000 0.847 189 V CB 0.647 32.315 31.823 -0.258 0.000 0.990 189 V HN 0.516 nan 8.190 nan 0.000 0.444 190 A N 3.921 126.575 122.820 -0.277 0.000 3.432 190 A HA -0.093 4.224 4.320 -0.006 0.000 0.197 190 A C 1.154 178.462 177.584 -0.459 0.000 1.274 190 A CA 0.614 52.438 52.037 -0.356 0.000 1.687 190 A CB -1.111 17.532 19.000 -0.595 0.000 0.683 190 A HN 1.562 nan 8.150 nan 0.000 0.465 191 V N -2.033 117.697 119.914 -0.306 0.000 3.129 191 V HA 0.670 4.786 4.120 -0.006 0.000 0.259 191 V C 0.979 176.934 176.094 -0.232 0.000 1.116 191 V CA 1.383 63.548 62.300 -0.225 0.000 1.127 191 V CB 0.149 31.901 31.823 -0.118 0.000 0.742 191 V HN 2.047 nan 8.190 nan 0.000 0.474 192 A N 0.168 122.835 122.820 -0.255 0.000 3.030 192 A HA 0.498 4.814 4.320 -0.006 0.000 0.335 192 A C 0.194 177.677 177.584 -0.168 0.000 1.089 192 A CA -0.588 51.349 52.037 -0.166 0.000 0.807 192 A CB -0.334 18.601 19.000 -0.108 0.000 1.099 192 A HN 0.501 nan 8.150 nan 0.000 0.474 197 F N 2.378 122.388 119.950 0.099 0.000 2.617 197 F HA 0.495 5.018 4.527 -0.007 0.000 0.325 197 F C 0.369 176.228 175.800 0.098 0.000 1.179 197 F CA -0.797 57.296 58.000 0.156 0.000 0.965 197 F CB 1.485 40.578 39.000 0.155 0.000 1.232 197 F HN -0.028 nan 8.300 nan 0.000 0.461 198 R N 3.241 123.370 120.500 -0.617 0.000 2.642 198 R HA 0.555 4.891 4.340 -0.006 0.000 0.435 198 R C 0.162 175.966 176.300 -0.828 0.000 1.046 198 R CA -0.219 55.534 56.100 -0.578 0.000 1.103 198 R CB 0.286 30.453 30.300 -0.221 0.000 1.425 198 R HN 0.673 nan 8.270 nan 0.000 0.586 199 G N 0.411 108.280 108.800 -1.551 0.000 2.782 199 G HA2 0.472 4.428 3.960 -0.006 0.000 0.201 199 G HA3 0.472 4.428 3.960 -0.006 0.000 0.201 199 G C -1.078 173.409 174.900 -0.689 0.000 1.374 199 G CA -0.714 43.879 45.100 -0.845 0.000 1.039 199 G HN 0.070 nan 8.290 nan 0.000 0.576 200 F N -0.771 119.128 119.950 -0.085 0.000 2.469 200 F HA 0.442 4.964 4.527 -0.008 0.000 0.332 200 F C 0.137 175.922 175.800 -0.025 0.000 1.103 200 F CA -0.496 57.488 58.000 -0.027 0.000 0.979 200 F CB 1.934 40.850 39.000 -0.140 0.000 1.137 200 F HN 0.275 nan 8.300 nan 0.000 0.463 201 H N 3.027 122.281 119.070 0.308 0.000 2.580 201 H HA 0.516 5.068 4.556 -0.007 0.000 0.322 201 H C -0.715 174.430 175.328 -0.304 0.000 1.082 201 H CA -0.317 55.710 56.048 -0.034 0.000 1.383 201 H CB 0.868 30.687 29.762 0.095 0.000 1.450 201 H HN 0.382 nan 8.280 nan 0.000 0.505 202 L N 4.529 125.440 121.223 -0.520 0.000 2.296 202 L HA 0.410 4.746 4.340 -0.006 0.000 0.286 202 L C -0.943 175.571 176.870 -0.593 0.000 1.023 202 L CA -0.468 54.113 54.840 -0.432 0.000 0.812 202 L CB 0.613 42.457 42.059 -0.359 0.000 1.223 202 L HN 0.461 nan 8.230 nan 0.000 0.421 203 F N 1.434 121.378 119.950 -0.010 0.000 2.561 203 F HA 0.450 4.973 4.527 -0.006 0.000 0.321 203 F C 0.351 176.283 175.800 0.220 0.000 1.065 203 F CA -0.965 57.113 58.000 0.130 0.000 0.934 203 F CB 1.651 40.727 39.000 0.128 0.000 1.215 203 F HN 0.277 nan 8.300 nan 0.000 0.471 204 K N 1.476 122.136 120.400 0.432 0.000 2.368 204 K HA 0.587 4.903 4.320 -0.006 0.000 0.282 204 K C -0.002 176.813 176.600 0.358 0.000 1.035 204 K CA 0.241 56.716 56.287 0.314 0.000 0.973 204 K CB 0.459 33.094 32.500 0.224 0.000 0.957 204 K HN 0.962 nan 8.250 nan 0.000 0.474 205 G N 2.358 111.325 108.800 0.279 0.000 2.324 205 G HA2 -0.024 3.933 3.960 -0.006 0.000 0.293 205 G HA3 -0.024 3.933 3.960 -0.006 0.000 0.293 205 G C -1.540 173.434 174.900 0.124 0.000 1.297 205 G CA -0.821 44.389 45.100 0.184 0.000 0.853 205 G HN 0.421 nan 8.290 nan 0.000 0.535 206 E N 1.202 121.408 120.200 0.009 0.000 2.366 206 E HA 0.276 4.622 4.350 -0.006 0.000 0.266 206 E C -1.949 174.664 176.600 0.022 0.000 1.015 206 E CA -1.019 55.375 56.400 -0.010 0.000 0.906 206 E CB 0.813 30.475 29.700 -0.063 0.000 0.979 206 E HN 0.139 nan 8.360 nan 0.000 0.443 207 P HA 0.000 nan 4.420 nan 0.000 0.267 207 P C 0.088 177.351 177.300 -0.060 0.000 1.201 207 P CA 0.179 63.259 63.100 -0.034 0.000 0.775 207 P CB 0.448 32.111 31.700 -0.062 0.000 0.854 208 I N 2.230 122.732 120.570 -0.113 0.000 2.556 208 I HA 0.035 4.201 4.170 -0.006 0.000 0.284 208 I C 0.925 176.994 176.117 -0.079 0.000 1.114 208 I CA 0.180 61.437 61.300 -0.072 0.000 1.418 208 I CB 0.258 38.218 38.000 -0.066 0.000 1.394 208 I HN 0.126 nan 8.210 nan 0.000 0.552 209 K N 5.421 125.794 120.400 -0.046 0.000 2.264 209 K HA 0.623 4.939 4.320 -0.006 0.000 0.277 209 K C 0.261 176.851 176.600 -0.018 0.000 1.067 209 K CA -0.247 56.019 56.287 -0.035 0.000 0.900 209 K CB 1.345 33.828 32.500 -0.029 0.000 1.124 209 K HN 0.919 nan 8.250 nan 0.000 0.469 210 G N 0.762 109.556 108.800 -0.010 0.000 2.384 210 G HA2 -0.197 3.759 3.960 -0.006 0.000 0.204 210 G HA3 -0.197 3.759 3.960 -0.006 0.000 0.204 210 G C -1.007 173.906 174.900 0.021 0.000 1.237 210 G CA -1.052 44.054 45.100 0.010 0.000 1.060 210 G HN 0.324 nan 8.290 nan 0.000 0.514 211 V N 1.469 121.408 119.914 0.042 0.000 2.521 211 V HA 0.478 4.594 4.120 -0.006 0.000 0.286 211 V C 1.420 177.563 176.094 0.081 0.000 1.034 211 V CA 1.362 63.704 62.300 0.070 0.000 1.045 211 V CB 0.840 32.709 31.823 0.077 0.000 0.974 211 V HN 1.912 nan 8.190 nan 0.000 0.480 212 A N 3.943 126.824 122.820 0.100 0.000 2.358 212 A HA 0.684 5.000 4.320 -0.006 0.000 0.223 212 A C 0.883 178.654 177.584 0.313 0.000 1.218 212 A CA 0.567 52.689 52.037 0.141 0.000 0.942 212 A CB 0.481 19.480 19.000 -0.001 0.000 1.005 212 A HN 0.996 nan 8.150 nan 0.000 0.514 213 G N -1.261 107.719 108.800 0.301 0.000 2.733 213 G HA2 0.486 4.442 3.960 -0.006 0.000 0.297 213 G HA3 0.486 4.442 3.960 -0.006 0.000 0.297 213 G C -1.724 173.378 174.900 0.337 0.000 1.422 213 G CA -0.418 44.932 45.100 0.415 0.000 0.942 213 G HN 0.375 nan 8.290 nan 0.000 0.510 214 F N 3.570 123.605 119.950 0.141 0.000 2.959 214 F HA 0.572 5.098 4.527 -0.002 0.000 0.379 214 F C -0.176 175.738 175.800 0.190 0.000 1.215 214 F CA -1.417 56.683 58.000 0.167 0.000 1.190 214 F CB 1.015 40.116 39.000 0.168 0.000 1.574 214 F HN 0.547 nan 8.300 nan 0.000 0.575 215 M N 4.438 123.927 119.600 -0.185 0.000 2.383 215 M HA 0.513 4.990 4.480 -0.006 0.000 0.325 215 M C -1.051 174.843 176.300 -0.677 0.000 1.092 215 M CA -0.863 54.262 55.300 -0.292 0.000 0.961 215 M CB 2.392 34.937 32.600 -0.091 0.000 1.672 215 M HN 0.518 nan 8.290 nan 0.000 0.438 216 M N 5.664 124.758 119.600 -0.842 0.000 2.162 216 M HA 0.555 5.031 4.480 -0.006 0.000 0.356 216 M C -1.144 174.871 176.300 -0.473 0.000 1.303 216 M CA -0.338 54.251 55.300 -1.185 0.000 1.116 216 M CB 0.546 32.730 32.600 -0.694 0.000 1.632 216 M HN 0.970 nan 8.290 nan 0.000 0.469 217 I N 0.945 121.298 120.570 -0.360 0.000 3.322 217 I HA 0.688 4.855 4.170 -0.006 0.000 0.313 217 I C -1.426 174.635 176.117 -0.093 0.000 1.129 217 I CA -0.916 60.310 61.300 -0.123 0.000 0.963 217 I CB 2.382 40.391 38.000 0.015 0.000 1.273 217 I HN 0.674 nan 8.210 nan 0.000 0.473 218 E N 0.639 120.806 120.200 -0.055 0.000 2.241 218 E HA 0.565 4.911 4.350 -0.006 0.000 0.263 218 E C -0.361 176.216 176.600 -0.037 0.000 0.882 218 E CA -0.358 56.017 56.400 -0.042 0.000 0.769 218 E CB 1.693 31.369 29.700 -0.041 0.000 1.185 218 E HN 1.188 nan 8.360 nan 0.000 0.415 219 G N 4.274 113.058 108.800 -0.028 0.000 2.392 219 G HA2 -0.216 3.740 3.960 -0.006 0.000 0.215 219 G HA3 -0.216 3.740 3.960 -0.006 0.000 0.215 219 G C 0.411 175.298 174.900 -0.023 0.000 1.097 219 G CA 0.025 45.109 45.100 -0.027 0.000 0.840 219 G HN 0.599 nan 8.290 nan 0.000 0.492 220 I N -0.004 120.560 120.570 -0.010 0.000 2.361 220 I HA -0.039 4.127 4.170 -0.006 0.000 0.251 220 I C 2.016 178.146 176.117 0.021 0.000 1.133 220 I CA 2.274 63.576 61.300 0.003 0.000 1.413 220 I CB 0.011 38.021 38.000 0.017 0.000 1.073 220 I HN 0.399 nan 8.210 nan 0.000 0.424 221 D N 0.670 121.077 120.400 0.012 0.000 2.123 221 D HA -0.111 4.525 4.640 -0.006 0.000 0.200 221 D C 2.196 178.526 176.300 0.050 0.000 0.976 221 D CA 1.426 55.439 54.000 0.022 0.000 0.831 221 D CB -0.130 40.670 40.800 -0.000 0.000 0.974 221 D HN 0.481 nan 8.370 nan 0.000 0.469 222 A N 1.399 124.233 122.820 0.024 0.000 1.902 222 A HA -0.158 4.158 4.320 -0.006 0.000 0.217 222 A C 2.198 179.807 177.584 0.040 0.000 1.181 222 A CA 0.962 53.014 52.037 0.025 0.000 0.623 222 A CB -0.698 18.292 19.000 -0.017 0.000 0.818 222 A HN 0.214 nan 8.150 nan 0.000 0.443 223 L N -0.676 120.548 121.223 0.000 0.000 1.989 223 L HA -0.221 4.116 4.340 -0.006 0.000 0.211 223 L C 2.406 179.295 176.870 0.032 0.000 1.071 223 L CA 2.829 57.648 54.840 -0.036 0.000 0.749 223 L CB -0.938 41.023 42.059 -0.163 0.000 0.890 223 L HN 0.615 nan 8.230 nan 0.000 0.431 224 H N 0.180 119.234 119.070 -0.026 0.000 2.352 224 H HA -0.245 4.307 4.556 -0.007 0.000 0.299 224 H C 2.258 177.606 175.328 0.034 0.000 1.097 224 H CA 2.309 58.362 56.048 0.008 0.000 1.311 224 H CB 0.141 29.914 29.762 0.019 0.000 1.377 224 H HN 0.450 nan 8.280 nan 0.000 0.504 225 K N -0.616 119.917 120.400 0.222 0.000 2.097 225 K HA -0.190 4.126 4.320 -0.006 0.000 0.205 225 K C 2.228 178.892 176.600 0.106 0.000 1.050 225 K CA 1.223 57.607 56.287 0.162 0.000 0.938 225 K CB -0.319 32.259 32.500 0.130 0.000 0.718 225 K HN 0.194 nan 8.250 nan 0.000 0.442 226 Y N 1.047 121.330 120.300 -0.029 0.000 2.114 226 Y HA -0.242 4.304 4.550 -0.007 0.000 0.284 226 Y C 1.921 177.765 175.900 -0.093 0.000 1.143 226 Y CA 1.544 59.608 58.100 -0.061 0.000 1.135 226 Y CB -0.386 38.028 38.460 -0.077 0.000 0.980 226 Y HN -0.160 nan 8.280 nan 0.000 0.499 227 V N 0.659 120.547 119.914 -0.043 0.000 2.233 227 V HA -0.334 3.782 4.120 -0.006 0.000 0.247 227 V C 2.510 178.536 176.094 -0.112 0.000 1.050 227 V CA 2.240 64.455 62.300 -0.142 0.000 1.010 227 V CB -0.638 31.111 31.823 -0.122 0.000 0.637 227 V HN 0.264 nan 8.190 nan 0.000 0.444 228 K N -0.139 120.197 120.400 -0.107 0.000 2.063 228 K HA -0.215 4.101 4.320 -0.006 0.000 0.208 228 K C 2.142 178.706 176.600 -0.060 0.000 1.048 228 K CA 1.600 57.848 56.287 -0.065 0.000 0.928 228 K CB -0.442 32.041 32.500 -0.027 0.000 0.713 228 K HN 0.432 nan 8.250 nan 0.000 0.442 229 E N 0.764 120.914 120.200 -0.083 0.000 2.204 229 E HA -0.093 4.253 4.350 -0.006 0.000 0.195 229 E C 1.100 177.605 176.600 -0.158 0.000 0.990 229 E CA 0.799 57.137 56.400 -0.103 0.000 0.821 229 E CB -0.084 29.554 29.700 -0.104 0.000 0.750 229 E HN 0.214 nan 8.360 nan 0.000 0.477 230 N N -0.740 117.818 118.700 -0.235 0.000 2.370 230 N HA 0.052 4.788 4.740 -0.006 0.000 0.198 230 N C 0.594 176.048 175.510 -0.093 0.000 1.156 230 N CA 0.827 53.735 53.050 -0.236 0.000 0.839 230 N CB 1.044 39.284 38.487 -0.412 0.000 0.989 230 N HN 0.263 nan 8.380 nan 0.000 0.468 231 G N 0.144 108.921 108.800 -0.039 0.000 2.176 231 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.253 231 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.253 231 G C -0.253 174.704 174.900 0.095 0.000 0.979 231 G CA -0.275 44.836 45.100 0.018 0.000 0.641 231 G HN 0.431 nan 8.290 nan 0.000 0.530 232 W N 1.642 122.884 121.300 -0.097 0.000 2.335 232 W HA 0.533 5.189 4.660 -0.008 0.000 0.306 232 W C -0.284 176.209 176.519 -0.042 0.000 1.216 232 W CA -0.171 57.150 57.345 -0.039 0.000 1.237 232 W CB 0.846 30.283 29.460 -0.038 0.000 1.243 232 W HN 0.071 nan 8.180 nan 0.000 0.493 233 D N 2.714 122.854 120.400 -0.433 0.000 2.379 233 D HA -0.023 4.613 4.640 -0.006 0.000 0.208 233 D C 0.339 176.457 176.300 -0.303 0.000 1.065 233 D CA 0.645 54.472 54.000 -0.288 0.000 0.848 233 D CB 0.458 41.123 40.800 -0.225 0.000 0.949 233 D HN 0.510 nan 8.370 nan 0.000 0.509 234 Q N 1.065 120.518 119.800 -0.578 0.000 3.181 234 Q HA 0.263 4.599 4.340 -0.006 0.000 0.293 234 Q C -0.488 175.596 176.000 0.140 0.000 1.406 234 Q CA -0.118 55.550 55.803 -0.225 0.000 1.026 234 Q CB 0.396 28.972 28.738 -0.270 0.000 1.630 234 Q HN 0.101 nan 8.270 nan 0.000 0.553 235 I N -0.294 120.343 120.570 0.110 0.000 2.534 235 I HA 0.241 4.407 4.170 -0.006 0.000 0.288 235 I C -0.115 176.102 176.117 0.168 0.000 1.077 235 I CA -0.578 60.823 61.300 0.168 0.000 1.051 235 I CB 1.822 39.847 38.000 0.042 0.000 1.234 235 I HN 0.228 nan 8.210 nan 0.000 0.425 236 S N 4.955 120.794 115.700 0.231 0.000 2.608 236 S HA 0.364 4.830 4.470 -0.006 0.000 0.261 236 S C 0.059 174.861 174.600 0.338 0.000 1.314 236 S CA -0.509 57.846 58.200 0.259 0.000 0.992 236 S CB 0.510 63.889 63.200 0.298 0.000 0.935 236 S HN 0.666 nan 8.310 nan 0.000 0.564 237 D N 0.281 120.860 120.400 0.298 0.000 2.360 237 D HA 0.257 4.893 4.640 -0.006 0.000 0.242 237 D C 0.207 176.657 176.300 0.250 0.000 1.184 237 D CA -0.004 54.141 54.000 0.242 0.000 0.930 237 D CB 0.570 41.460 40.800 0.150 0.000 1.161 237 D HN 0.502 nan 8.370 nan 0.000 0.447 238 I N 1.724 122.344 120.570 0.083 0.000 2.441 238 I HA 0.072 4.238 4.170 -0.006 0.000 0.287 238 I C -0.336 175.840 176.117 0.099 0.000 1.049 238 I CA -0.138 61.180 61.300 0.031 0.000 1.381 238 I CB 0.133 38.102 38.000 -0.051 0.000 1.409 238 I HN 0.298 nan 8.210 nan 0.000 0.523 239 Y N 2.365 122.683 120.300 0.031 0.000 2.588 239 Y HA 0.556 5.102 4.550 -0.007 0.000 0.343 239 Y C -0.631 175.251 175.900 -0.030 0.000 1.065 239 Y CA -1.363 56.739 58.100 0.003 0.000 1.038 239 Y CB 0.657 39.128 38.460 0.018 0.000 1.297 239 Y HN 0.288 nan 8.280 nan 0.000 0.467 240 T N 3.519 118.163 114.554 0.149 0.000 2.780 240 T HA 0.232 4.579 4.350 -0.006 0.000 0.294 240 T C -0.428 174.277 174.700 0.008 0.000 0.949 240 T CA -0.673 61.425 62.100 -0.005 0.000 1.074 240 T CB 0.660 69.520 68.868 -0.014 0.000 0.910 240 T HN 0.451 nan 8.240 nan 0.000 0.501 241 Q N 3.108 122.756 119.800 -0.254 0.000 2.259 241 Q HA 0.214 4.550 4.340 -0.006 0.000 0.246 241 Q C -1.617 174.165 176.000 -0.363 0.000 0.920 241 Q CA -2.291 53.272 55.803 -0.401 0.000 0.895 241 Q CB 1.249 29.275 28.738 -1.186 0.000 1.220 241 Q HN 0.331 nan 8.270 nan 0.000 0.439 242 P HA -0.138 nan 4.420 nan 0.000 0.218 242 P C 0.670 177.991 177.300 0.034 0.000 1.148 242 P CA 1.242 64.339 63.100 -0.005 0.000 0.822 242 P CB -0.051 31.714 31.700 0.108 0.000 0.784 243 W N -1.538 119.784 121.300 0.036 0.000 3.391 243 W HA 0.440 5.097 4.660 -0.006 0.000 0.275 243 W C 0.291 176.823 176.519 0.020 0.000 1.318 243 W CA 0.218 57.575 57.345 0.019 0.000 1.665 243 W CB -1.449 28.011 29.460 -0.001 0.000 1.078 243 W HN 0.144 nan 8.180 nan 0.000 0.732 244 G N 0.898 109.646 108.800 -0.087 0.000 2.165 244 G HA2 0.126 4.082 3.960 -0.006 0.000 0.226 244 G HA3 0.126 4.082 3.960 -0.006 0.000 0.226 244 G C -0.061 174.759 174.900 -0.134 0.000 1.035 244 G CA -0.200 44.865 45.100 -0.058 0.000 0.744 244 G HN 0.878 nan 8.290 nan 0.000 0.501 245 A N -0.655 121.922 122.820 -0.405 0.000 2.594 245 A HA 0.884 5.200 4.320 -0.006 0.000 0.295 245 A C -0.150 177.228 177.584 -0.343 0.000 1.071 245 A CA -0.745 51.103 52.037 -0.315 0.000 0.685 245 A CB 1.236 20.063 19.000 -0.288 0.000 1.285 245 A HN 0.451 nan 8.150 nan 0.000 0.405 246 R N 0.668 121.074 120.500 -0.157 0.000 2.368 246 R HA 0.554 4.890 4.340 -0.006 0.000 0.302 246 R C -0.323 175.891 176.300 -0.143 0.000 1.002 246 R CA -0.266 55.736 56.100 -0.163 0.000 0.929 246 R CB 1.528 31.779 30.300 -0.082 0.000 1.073 246 R HN 0.928 nan 8.270 nan 0.000 0.464 247 E N 1.256 121.266 120.200 -0.317 0.000 2.446 247 E HA 0.565 4.911 4.350 -0.006 0.000 0.276 247 E C -1.467 174.934 176.600 -0.332 0.000 0.969 247 E CA -0.948 55.327 56.400 -0.210 0.000 0.800 247 E CB 2.026 31.661 29.700 -0.110 0.000 1.341 247 E HN 0.755 nan 8.360 nan 0.000 0.460 248 C N 0.420 119.725 119.300 0.007 0.000 3.241 248 C HA 0.843 5.299 4.460 -0.006 0.000 0.348 248 C C -0.913 174.274 174.990 0.329 0.000 1.180 248 C CA -0.212 58.900 59.018 0.157 0.000 1.273 248 C CB 0.726 28.604 27.740 0.231 0.000 1.620 248 C HN 0.840 nan 8.230 nan 0.000 0.510 249 S N 1.886 117.796 115.700 0.350 0.000 2.568 249 S HA 0.886 5.352 4.470 -0.006 0.000 0.302 249 S C -0.868 173.946 174.600 0.357 0.000 1.082 249 S CA -0.659 57.761 58.200 0.367 0.000 1.009 249 S CB 1.215 64.599 63.200 0.307 0.000 1.069 249 S HN 0.884 nan 8.310 nan 0.000 0.500 250 I N 1.458 122.262 120.570 0.391 0.000 2.569 250 I HA 0.370 4.536 4.170 -0.006 0.000 0.296 250 I C -0.382 175.920 176.117 0.310 0.000 1.028 250 I CA -0.677 60.855 61.300 0.387 0.000 1.082 250 I CB 2.485 40.753 38.000 0.446 0.000 1.264 250 I HN 0.585 nan 8.210 nan 0.000 0.429 251 T N 3.281 118.046 114.554 0.351 0.000 2.767 251 T HA 0.322 4.668 4.350 -0.006 0.000 0.288 251 T C 0.361 175.135 174.700 0.123 0.000 0.963 251 T CA -0.555 61.675 62.100 0.217 0.000 1.019 251 T CB 1.090 70.088 68.868 0.217 0.000 0.923 251 T HN 0.770 nan 8.240 nan 0.000 0.468 252 T N -0.056 114.300 114.554 -0.329 0.000 2.788 252 T HA 0.165 4.511 4.350 -0.006 0.000 0.280 252 T C 1.700 175.852 174.700 -0.914 0.000 0.984 252 T CA -0.369 60.977 62.100 -1.257 0.000 0.972 252 T CB 0.679 68.853 68.868 -1.157 0.000 1.039 252 T HN 0.464 nan 8.240 nan 0.000 0.530 253 T N -0.673 112.958 114.554 -1.538 0.000 3.007 253 T HA -0.067 4.279 4.350 -0.006 0.000 0.270 253 T C 0.986 175.521 174.700 -0.274 0.000 1.107 253 T CA 1.268 62.984 62.100 -0.639 0.000 1.118 253 T CB -0.794 67.723 68.868 -0.585 0.000 0.889 253 T HN 0.614 nan 8.240 nan 0.000 0.506 254 D N -0.547 119.675 120.400 -0.296 0.000 2.360 254 D HA 0.234 4.871 4.640 -0.006 0.000 0.210 254 D C 1.632 177.867 176.300 -0.108 0.000 1.047 254 D CA 0.823 54.752 54.000 -0.119 0.000 0.854 254 D CB 0.498 41.282 40.800 -0.026 0.000 0.936 254 D HN 0.553 nan 8.370 nan 0.000 0.514 255 G N 0.640 109.364 108.800 -0.127 0.000 2.232 255 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.226 255 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.226 255 G C 0.728 175.581 174.900 -0.079 0.000 0.996 255 G CA 0.119 45.174 45.100 -0.074 0.000 0.626 255 G HN 0.387 nan 8.290 nan 0.000 0.509 256 C N 2.183 121.403 119.300 -0.133 0.000 2.649 256 C HA 0.678 5.134 4.460 -0.006 0.000 0.377 256 C C 0.906 175.866 174.990 -0.050 0.000 1.321 256 C CA -0.923 58.025 59.018 -0.117 0.000 2.368 256 C CB 0.120 27.727 27.740 -0.223 0.000 2.597 256 C HN 0.356 nan 8.230 nan 0.000 0.678 257 I N 1.887 122.459 120.570 0.003 0.000 2.377 257 I HA 0.458 4.624 4.170 -0.006 0.000 0.293 257 I C -0.087 176.082 176.117 0.087 0.000 0.987 257 I CA -0.467 60.874 61.300 0.068 0.000 1.185 257 I CB 0.833 38.889 38.000 0.093 0.000 1.341 257 I HN 0.531 nan 8.210 nan 0.000 0.455 258 L N 6.429 127.723 121.223 0.118 0.000 2.325 258 L HA 0.510 4.846 4.340 -0.006 0.000 0.281 258 L C 0.096 176.990 176.870 0.040 0.000 1.004 258 L CA -0.690 54.181 54.840 0.052 0.000 0.823 258 L CB 1.625 43.708 42.059 0.039 0.000 1.236 258 L HN 0.481 nan 8.230 nan 0.000 0.415 259 R N 2.991 123.502 120.500 0.019 0.000 2.312 259 R HA 0.596 4.932 4.340 -0.006 0.000 0.311 259 R C -1.366 174.891 176.300 -0.071 0.000 1.004 259 R CA -0.412 55.791 56.100 0.171 0.000 0.902 259 R CB 1.391 31.959 30.300 0.446 0.000 1.073 259 R HN 0.287 nan 8.270 nan 0.000 0.457 260 F N 3.858 123.967 119.950 0.266 0.000 2.520 260 F HA 0.479 5.003 4.527 -0.005 0.000 0.322 260 F C -0.281 175.625 175.800 0.176 0.000 1.103 260 F CA -0.860 57.225 58.000 0.141 0.000 0.926 260 F CB 1.335 40.398 39.000 0.105 0.000 1.154 260 F HN 0.396 nan 8.300 nan 0.000 0.453 261 F N 0.109 120.159 119.950 0.167 0.000 2.626 261 F HA 0.760 5.283 4.527 -0.006 0.000 0.311 261 F C -1.445 174.393 175.800 0.063 0.000 1.088 261 F CA -1.125 56.930 58.000 0.092 0.000 0.949 261 F CB 1.911 41.010 39.000 0.166 0.000 1.322 261 F HN 0.471 nan 8.300 nan 0.000 0.461 262 E N 1.823 122.141 120.200 0.198 0.000 2.274 262 E HA 0.434 4.780 4.350 -0.006 0.000 0.269 262 E C -1.281 175.418 176.600 0.165 0.000 0.891 262 E CA -0.837 55.624 56.400 0.102 0.000 0.784 262 E CB 1.954 31.669 29.700 0.025 0.000 1.225 262 E HN 0.900 nan 8.360 nan 0.000 0.412 263 S N 4.001 119.826 115.700 0.209 0.000 2.579 263 S HA 0.351 4.818 4.470 -0.006 0.000 0.275 263 S C 0.646 175.287 174.600 0.070 0.000 1.345 263 S CA -0.546 57.749 58.200 0.158 0.000 1.031 263 S CB 0.622 63.941 63.200 0.199 0.000 0.892 263 S HN 0.453 nan 8.310 nan 0.000 0.529 264 I N 0.000 120.593 120.570 0.038 0.000 2.984 264 I HA 0.000 4.166 4.170 -0.006 0.000 0.288 264 I CA 0.000 61.311 61.300 0.019 0.000 1.566 264 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494