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 1ksy_1_B DATA FIRST_RESID 156 DATA SEQUENCE GSRATVFKLG LFKSLFLCSF HDITRLFKND KTTNQQWVLA VFGLAEVFFE DATA SEQUENCE ASFELLKKQC SFLQMQKRSH EGGTCAVYLI CFNTAKSRET VRNLMANMLN DATA SEQUENCE VREECLMLQP PKIRGLSAAL FWFKSSLSPA TLKHGALPEW IRAQTTLN 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 156 G HA2 0.000 nan 3.960 nan 0.000 0.244 156 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 156 G C 0.000 174.920 174.900 0.033 0.000 0.946 156 G CA 0.000 45.117 45.100 0.028 0.000 0.502 157 S N 0.103 115.824 115.700 0.035 0.000 2.440 157 S HA -0.107 4.363 4.470 -0.000 0.000 0.240 157 S C 2.460 177.089 174.600 0.048 0.000 1.014 157 S CA 1.489 59.715 58.200 0.042 0.000 0.980 157 S CB -0.166 63.060 63.200 0.044 0.000 0.775 157 S HN 0.587 nan 8.310 nan 0.000 0.499 158 R N 0.166 120.692 120.500 0.044 0.000 2.193 158 R HA -0.014 4.325 4.340 -0.000 0.000 0.229 158 R C 2.356 178.704 176.300 0.081 0.000 1.110 158 R CA 1.121 57.250 56.100 0.049 0.000 0.988 158 R CB -0.305 30.014 30.300 0.032 0.000 0.871 158 R HN 0.494 nan 8.270 nan 0.000 0.458 159 A N 0.078 122.942 122.820 0.072 0.000 1.887 159 A HA -0.040 4.280 4.320 -0.000 0.000 0.212 159 A C 2.077 179.679 177.584 0.030 0.000 1.198 159 A CA 1.164 53.251 52.037 0.083 0.000 0.628 159 A CB -0.518 18.505 19.000 0.040 0.000 0.847 159 A HN 0.184 nan 8.150 nan 0.000 0.449 160 T N -0.218 114.347 114.554 0.018 0.000 2.737 160 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 160 T C 1.823 176.533 174.700 0.017 0.000 1.040 160 T CA 1.663 63.765 62.100 0.003 0.000 1.142 160 T CB -0.603 68.287 68.868 0.036 0.000 0.861 160 T HN 0.251 nan 8.240 nan 0.000 0.456 161 V N 1.164 121.115 119.914 0.063 0.000 2.379 161 V HA -0.064 4.056 4.120 -0.000 0.000 0.245 161 V C 2.003 178.175 176.094 0.131 0.000 1.044 161 V CA 1.474 63.828 62.300 0.089 0.000 1.036 161 V CB -0.663 31.212 31.823 0.088 0.000 0.664 161 V HN 0.440 nan 8.190 nan 0.000 0.453 162 F N 1.885 121.797 119.950 -0.063 0.000 2.046 162 F HA -0.160 4.367 4.527 -0.000 0.000 0.297 162 F C 2.289 177.991 175.800 -0.163 0.000 1.123 162 F CA 2.336 60.279 58.000 -0.095 0.000 1.199 162 F CB -1.082 37.854 39.000 -0.106 0.000 0.972 162 F HN 0.184 nan 8.300 nan 0.000 0.474 163 K N 0.418 120.570 120.400 -0.414 0.000 2.034 163 K HA -0.239 4.081 4.320 -0.000 0.000 0.214 163 K C 2.249 178.690 176.600 -0.266 0.000 1.051 163 K CA 2.255 58.063 56.287 -0.798 0.000 0.931 163 K CB -0.793 31.278 32.500 -0.715 0.000 0.715 163 K HN 0.343 nan 8.250 nan 0.000 0.446 164 L N 0.253 121.430 121.223 -0.076 0.000 2.013 164 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 164 L C 2.621 179.578 176.870 0.145 0.000 1.073 164 L CA 1.625 56.482 54.840 0.027 0.000 0.753 164 L CB -0.902 41.170 42.059 0.023 0.000 0.890 164 L HN 0.431 nan 8.230 nan 0.000 0.432 165 G N -0.170 108.715 108.800 0.142 0.000 2.421 165 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.216 165 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.216 165 G C 1.543 176.556 174.900 0.188 0.000 1.171 165 G CA 0.843 46.051 45.100 0.178 0.000 0.775 165 G HN 0.241 nan 8.290 nan 0.000 0.543 166 L N -0.132 121.184 121.223 0.155 0.000 2.043 166 L HA -0.042 4.298 4.340 -0.000 0.000 0.212 166 L C 2.442 179.401 176.870 0.147 0.000 1.075 166 L CA 1.969 56.847 54.840 0.064 0.000 0.752 166 L CB -0.761 41.151 42.059 -0.245 0.000 0.891 166 L HN 0.234 nan 8.230 nan 0.000 0.432 167 F N 0.720 120.756 119.950 0.144 0.000 2.046 167 F HA -0.267 4.260 4.527 -0.000 0.000 0.297 167 F C 2.643 178.591 175.800 0.246 0.000 1.123 167 F CA 2.468 60.642 58.000 0.289 0.000 1.199 167 F CB -0.580 38.583 39.000 0.272 0.000 0.972 167 F HN 0.139 nan 8.300 nan 0.000 0.474 168 K N -0.181 120.564 120.400 0.575 0.000 2.074 168 K HA -0.249 4.071 4.320 -0.000 0.000 0.209 168 K C 2.477 179.172 176.600 0.159 0.000 1.048 168 K CA 1.672 58.185 56.287 0.377 0.000 0.926 168 K CB -0.612 32.054 32.500 0.277 0.000 0.713 168 K HN 0.367 nan 8.250 nan 0.000 0.444 169 S N 0.265 116.027 115.700 0.105 0.000 2.383 169 S HA -0.098 4.372 4.470 -0.000 0.000 0.229 169 S C 1.810 176.367 174.600 -0.072 0.000 1.030 169 S CA 1.186 59.396 58.200 0.017 0.000 1.002 169 S CB -0.106 63.097 63.200 0.004 0.000 0.829 169 S HN 0.371 nan 8.310 nan 0.000 0.467 170 L N -1.299 119.825 121.223 -0.165 0.000 2.253 170 L HA 0.244 4.584 4.340 -0.000 0.000 0.205 170 L C 1.447 178.008 176.870 -0.515 0.000 1.078 170 L CA 0.670 55.282 54.840 -0.381 0.000 0.805 170 L CB -0.263 41.464 42.059 -0.553 0.000 0.963 170 L HN 0.278 nan 8.230 nan 0.000 0.459 171 F N -0.210 119.607 119.950 -0.221 0.000 2.727 171 F HA 0.272 4.799 4.527 -0.000 0.000 0.302 171 F C 0.835 176.644 175.800 0.016 0.000 1.097 171 F CA -0.415 57.505 58.000 -0.135 0.000 1.330 171 F CB -0.045 38.732 39.000 -0.371 0.000 1.084 171 F HN -0.153 nan 8.300 nan 0.000 0.578 172 L N 0.304 121.601 121.223 0.123 0.000 3.660 172 L HA -0.286 4.054 4.340 -0.000 0.000 0.440 172 L C -0.429 176.530 176.870 0.150 0.000 1.262 172 L CA 0.253 55.166 54.840 0.122 0.000 0.837 172 L CB -2.602 39.516 42.059 0.098 0.000 1.689 172 L HN 0.464 nan 8.230 nan 0.000 0.890 173 C N -2.817 116.592 119.300 0.182 0.000 3.213 173 C HA 0.444 4.904 4.460 -0.000 0.000 0.424 173 C C 0.350 175.471 174.990 0.219 0.000 0.995 173 C CA -0.467 58.632 59.018 0.135 0.000 1.109 173 C CB 1.075 28.829 27.740 0.024 0.000 1.526 173 C HN 0.481 nan 8.230 nan 0.000 0.616 174 S N 1.656 117.436 115.700 0.134 0.000 2.537 174 S HA 0.291 4.761 4.470 -0.000 0.000 0.286 174 S C 0.735 175.315 174.600 -0.034 0.000 1.299 174 S CA 0.000 58.270 58.200 0.116 0.000 1.067 174 S CB -0.014 63.262 63.200 0.127 0.000 0.864 174 S HN 1.348 nan 8.310 nan 0.000 0.494 175 F N 5.692 125.375 119.950 -0.445 0.000 2.236 175 F HA -0.181 4.346 4.527 -0.000 0.000 0.302 175 F C 2.015 177.518 175.800 -0.495 0.000 1.073 175 F CA 2.113 59.603 58.000 -0.850 0.000 1.336 175 F CB -0.322 38.024 39.000 -1.091 0.000 1.040 175 F HN 0.812 nan 8.300 nan 0.000 0.507 176 H N -0.413 118.519 119.070 -0.229 0.000 2.389 176 H HA -0.102 4.454 4.556 -0.000 0.000 0.299 176 H C 1.506 176.690 175.328 -0.241 0.000 1.081 176 H CA 1.486 57.390 56.048 -0.240 0.000 1.345 176 H CB -0.667 29.039 29.762 -0.093 0.000 1.393 176 H HN 0.296 nan 8.280 nan 0.000 0.520 177 D N 1.028 121.381 120.400 -0.077 0.000 2.403 177 D HA -0.057 4.582 4.640 -0.000 0.000 0.227 177 D C 1.624 177.823 176.300 -0.168 0.000 0.995 177 D CA 0.644 54.587 54.000 -0.096 0.000 0.928 177 D CB -0.005 40.750 40.800 -0.074 0.000 0.887 177 D HN 0.638 nan 8.370 nan 0.000 0.529 178 I N -3.260 117.150 120.570 -0.267 0.000 4.390 178 I HA 0.167 4.337 4.170 -0.000 0.000 0.334 178 I C -0.341 175.680 176.117 -0.159 0.000 1.379 178 I CA -0.407 60.763 61.300 -0.217 0.000 1.197 178 I CB 0.878 38.621 38.000 -0.429 0.000 1.396 178 I HN -0.253 nan 8.210 nan 0.000 0.511 179 T N -0.492 113.889 114.554 -0.288 0.000 2.933 179 T HA 0.602 4.952 4.350 -0.000 0.000 0.305 179 T C -0.380 174.178 174.700 -0.237 0.000 1.092 179 T CA -0.819 61.089 62.100 -0.320 0.000 1.008 179 T CB 2.440 70.959 68.868 -0.581 0.000 1.102 179 T HN 0.490 nan 8.240 nan 0.000 0.469 180 R N 2.216 122.566 120.500 -0.250 0.000 2.596 180 R HA 0.772 5.112 4.340 -0.000 0.000 0.267 180 R C -0.484 175.728 176.300 -0.147 0.000 1.026 180 R CA -1.117 54.878 56.100 -0.175 0.000 1.087 180 R CB 0.908 31.100 30.300 -0.180 0.000 1.132 180 R HN 0.628 nan 8.270 nan 0.000 0.531 181 L N 1.158 122.370 121.223 -0.018 0.000 2.395 181 L HA 0.369 4.709 4.340 -0.000 0.000 0.269 181 L C -0.975 176.082 176.870 0.311 0.000 1.133 181 L CA -0.510 54.381 54.840 0.085 0.000 0.812 181 L CB 0.668 42.776 42.059 0.081 0.000 1.125 181 L HN 0.596 nan 8.230 nan 0.000 0.452 182 F N 2.601 122.538 119.950 -0.020 0.000 2.959 182 F HA 0.247 4.773 4.527 -0.000 0.000 0.379 182 F C 0.593 176.423 175.800 0.050 0.000 1.215 182 F CA -1.279 56.718 58.000 -0.006 0.000 1.190 182 F CB 0.989 39.972 39.000 -0.028 0.000 1.574 182 F HN 0.387 nan 8.300 nan 0.000 0.575 183 K N -0.329 120.153 120.400 0.136 0.000 2.555 183 K HA 0.008 4.328 4.320 -0.000 0.000 0.193 183 K C 0.439 177.081 176.600 0.071 0.000 1.032 183 K CA 0.347 56.692 56.287 0.096 0.000 1.004 183 K CB 0.388 32.921 32.500 0.054 0.000 0.804 183 K HN 0.198 nan 8.250 nan 0.000 0.496 184 N N 1.698 120.426 118.700 0.046 0.000 2.442 184 N HA 0.038 4.778 4.740 -0.000 0.000 0.274 184 N C -0.533 175.032 175.510 0.091 0.000 1.002 184 N CA -0.237 52.831 53.050 0.030 0.000 0.910 184 N CB 1.475 39.939 38.487 -0.039 0.000 1.244 184 N HN -0.021 nan 8.380 nan 0.000 0.492 185 D N 1.950 122.414 120.400 0.106 0.000 2.384 185 D HA -0.090 4.550 4.640 -0.000 0.000 0.222 185 D C 0.807 177.172 176.300 0.109 0.000 0.976 185 D CA 0.790 54.871 54.000 0.134 0.000 0.915 185 D CB 0.667 41.517 40.800 0.083 0.000 0.896 185 D HN 0.459 nan 8.370 nan 0.000 0.523 186 K N 0.334 120.774 120.400 0.066 0.000 2.323 186 K HA 0.047 4.367 4.320 -0.000 0.000 0.197 186 K C 0.540 177.171 176.600 0.052 0.000 1.043 186 K CA 0.130 56.443 56.287 0.044 0.000 0.997 186 K CB 0.039 32.546 32.500 0.011 0.000 0.807 186 K HN 0.010 nan 8.250 nan 0.000 0.497 187 T N 3.293 117.860 114.554 0.023 0.000 2.792 187 T HA -0.009 4.341 4.350 -0.000 0.000 0.286 187 T C 0.590 175.389 174.700 0.164 0.000 0.970 187 T CA 0.398 62.457 62.100 -0.068 0.000 1.187 187 T CB 0.305 68.884 68.868 -0.481 0.000 0.915 187 T HN 0.316 nan 8.240 nan 0.000 0.529 188 T N 1.970 116.611 114.554 0.144 0.000 2.904 188 T HA 0.593 4.943 4.350 -0.000 0.000 0.290 188 T C -0.166 174.745 174.700 0.352 0.000 1.018 188 T CA -0.888 61.369 62.100 0.262 0.000 1.075 188 T CB 1.090 70.046 68.868 0.147 0.000 0.986 188 T HN 0.620 nan 8.240 nan 0.000 0.523 189 N N 0.080 119.059 118.700 0.466 0.000 3.452 189 N HA 0.162 4.902 4.740 -0.000 0.000 0.231 189 N C 0.140 175.934 175.510 0.473 0.000 1.264 189 N CA -0.552 52.720 53.050 0.371 0.000 0.928 189 N CB 1.210 39.829 38.487 0.220 0.000 1.547 189 N HN 0.684 nan 8.380 nan 0.000 0.509 190 Q N 0.144 120.117 119.800 0.289 0.000 2.165 190 Q HA 0.161 4.501 4.340 -0.000 0.000 0.197 190 Q C -0.280 175.939 176.000 0.364 0.000 0.952 190 Q CA 0.786 56.801 55.803 0.353 0.000 0.848 190 Q CB 0.229 29.095 28.738 0.213 0.000 0.931 190 Q HN 0.527 nan 8.270 nan 0.000 0.470 191 Q N -0.103 119.757 119.800 0.099 0.000 2.279 191 Q HA 0.207 4.547 4.340 -0.000 0.000 0.256 191 Q C -1.501 174.387 176.000 -0.186 0.000 0.937 191 Q CA -0.009 55.791 55.803 -0.005 0.000 0.933 191 Q CB 0.791 29.469 28.738 -0.101 0.000 1.189 191 Q HN 0.104 nan 8.270 nan 0.000 0.417 192 W N 1.361 122.632 121.300 -0.049 0.000 3.022 192 W HA 0.481 5.141 4.660 0.000 0.000 0.335 192 W C -1.164 175.361 176.519 0.009 0.000 1.133 192 W CA -0.605 56.731 57.345 -0.014 0.000 1.219 192 W CB 1.416 30.934 29.460 0.097 0.000 1.409 192 W HN 0.225 nan 8.180 nan 0.000 0.507 193 V N 4.637 124.726 119.914 0.292 0.000 2.398 193 V HA 0.484 4.604 4.120 -0.000 0.000 0.286 193 V C -0.869 175.491 176.094 0.443 0.000 1.026 193 V CA -0.867 61.636 62.300 0.340 0.000 0.868 193 V CB 1.150 33.152 31.823 0.298 0.000 0.982 193 V HN 0.352 nan 8.190 nan 0.000 0.443 194 L N 5.430 126.911 121.223 0.430 0.000 2.362 194 L HA 0.931 5.271 4.340 -0.000 0.000 0.275 194 L C -0.084 176.975 176.870 0.315 0.000 0.998 194 L CA -0.438 54.596 54.840 0.323 0.000 0.820 194 L CB 1.612 43.748 42.059 0.128 0.000 1.270 194 L HN 0.678 nan 8.230 nan 0.000 0.415 195 A N 5.265 128.137 122.820 0.085 0.000 2.287 195 A HA 0.798 5.117 4.320 -0.000 0.000 0.317 195 A C -1.160 176.191 177.584 -0.387 0.000 1.220 195 A CA -0.489 51.466 52.037 -0.137 0.000 0.835 195 A CB 1.030 19.740 19.000 -0.483 0.000 1.180 195 A HN 0.583 nan 8.150 nan 0.000 0.500 196 V N 1.529 121.196 119.914 -0.412 0.000 2.815 196 V HA 0.729 4.849 4.120 -0.000 0.000 0.314 196 V C -1.010 174.679 176.094 -0.675 0.000 1.064 196 V CA -0.576 61.485 62.300 -0.399 0.000 0.952 196 V CB 1.545 33.350 31.823 -0.031 0.000 1.020 196 V HN 0.717 nan 8.190 nan 0.000 0.439 197 F N 0.574 120.557 119.950 0.055 0.000 2.556 197 F HA 0.723 5.250 4.527 -0.000 0.000 0.314 197 F C 0.890 176.705 175.800 0.025 0.000 1.106 197 F CA -0.192 57.826 58.000 0.030 0.000 0.911 197 F CB 1.942 40.920 39.000 -0.037 0.000 1.190 197 F HN 0.789 nan 8.300 nan 0.000 0.448 198 G N 1.866 110.795 108.800 0.215 0.000 2.160 198 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.251 198 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.251 198 G C -0.455 174.504 174.900 0.098 0.000 1.008 198 G CA -0.226 44.950 45.100 0.127 0.000 0.724 198 G HN 0.678 nan 8.290 nan 0.000 0.514 199 L N 1.147 122.433 121.223 0.105 0.000 2.410 199 L HA 0.701 5.041 4.340 -0.000 0.000 0.273 199 L C 0.823 177.786 176.870 0.155 0.000 1.152 199 L CA 0.092 55.010 54.840 0.130 0.000 0.855 199 L CB 0.610 42.774 42.059 0.176 0.000 1.129 199 L HN 0.827 nan 8.230 nan 0.000 0.463 200 A N 3.886 126.850 122.820 0.239 0.000 2.366 200 A HA 0.300 4.620 4.320 -0.000 0.000 0.272 200 A C 1.100 178.845 177.584 0.269 0.000 1.135 200 A CA -0.023 52.174 52.037 0.267 0.000 0.804 200 A CB 0.284 19.537 19.000 0.421 0.000 1.064 200 A HN 0.920 nan 8.150 nan 0.000 0.499 201 E N 2.838 123.133 120.200 0.158 0.000 2.068 201 E HA -0.237 4.113 4.350 -0.000 0.000 0.207 201 E C 1.620 178.335 176.600 0.192 0.000 1.032 201 E CA 2.465 58.954 56.400 0.148 0.000 0.839 201 E CB -0.500 29.242 29.700 0.070 0.000 0.758 201 E HN 0.673 nan 8.360 nan 0.000 0.457 202 V N -0.412 119.556 119.914 0.090 0.000 2.252 202 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 202 V C 2.134 178.222 176.094 -0.011 0.000 1.056 202 V CA 2.534 64.818 62.300 -0.026 0.000 1.022 202 V CB -0.616 31.090 31.823 -0.194 0.000 0.641 202 V HN 0.419 nan 8.190 nan 0.000 0.445 203 F N -0.408 119.620 119.950 0.129 0.000 2.161 203 F HA -0.101 4.425 4.527 -0.000 0.000 0.300 203 F C 2.076 177.993 175.800 0.195 0.000 1.089 203 F CA 2.274 60.354 58.000 0.134 0.000 1.282 203 F CB -0.942 38.132 39.000 0.122 0.000 1.010 203 F HN 0.318 nan 8.300 nan 0.000 0.485 204 F N 1.371 121.486 119.950 0.275 0.000 2.046 204 F HA -0.222 4.305 4.527 -0.000 0.000 0.297 204 F C 2.325 178.235 175.800 0.183 0.000 1.123 204 F CA 1.976 60.116 58.000 0.234 0.000 1.199 204 F CB -0.760 38.331 39.000 0.152 0.000 0.972 204 F HN -0.002 nan 8.300 nan 0.000 0.474 205 E N 0.279 120.562 120.200 0.139 0.000 2.070 205 E HA -0.266 4.084 4.350 -0.000 0.000 0.197 205 E C 2.376 178.997 176.600 0.035 0.000 1.004 205 E CA 1.201 57.603 56.400 0.003 0.000 0.805 205 E CB -0.597 29.132 29.700 0.049 0.000 0.744 205 E HN 0.511 nan 8.360 nan 0.000 0.451 206 A N 1.731 124.589 122.820 0.062 0.000 1.849 206 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 206 A C 2.409 180.047 177.584 0.089 0.000 1.202 206 A CA 2.678 54.753 52.037 0.064 0.000 0.629 206 A CB -1.145 17.880 19.000 0.043 0.000 0.834 206 A HN 0.376 nan 8.150 nan 0.000 0.447 207 S N -0.712 115.066 115.700 0.130 0.000 2.389 207 S HA -0.324 4.146 4.470 -0.000 0.000 0.231 207 S C 1.781 176.422 174.600 0.069 0.000 1.052 207 S CA 1.972 60.243 58.200 0.120 0.000 1.053 207 S CB -1.054 62.264 63.200 0.195 0.000 0.886 207 S HN 0.677 nan 8.310 nan 0.000 0.456 208 F N 3.339 123.216 119.950 -0.122 0.000 2.027 208 F HA -0.160 4.367 4.527 -0.000 0.000 0.297 208 F C 2.574 178.291 175.800 -0.139 0.000 1.129 208 F CA 2.361 60.254 58.000 -0.179 0.000 1.195 208 F CB -0.634 38.208 39.000 -0.262 0.000 0.960 208 F HN 0.099 nan 8.300 nan 0.000 0.485 209 E N 0.685 120.836 120.200 -0.082 0.000 2.097 209 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 209 E C 2.506 178.982 176.600 -0.208 0.000 1.000 209 E CA 1.656 57.949 56.400 -0.177 0.000 0.804 209 E CB -0.902 28.801 29.700 0.005 0.000 0.740 209 E HN 0.507 nan 8.360 nan 0.000 0.454 210 L N 0.203 121.359 121.223 -0.113 0.000 2.141 210 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 210 L C 2.515 179.318 176.870 -0.111 0.000 1.094 210 L CA 0.621 55.412 54.840 -0.083 0.000 0.763 210 L CB -0.247 41.800 42.059 -0.020 0.000 0.908 210 L HN 0.121 nan 8.230 nan 0.000 0.437 211 L N -0.744 120.384 121.223 -0.160 0.000 2.179 211 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 211 L C 2.544 179.246 176.870 -0.279 0.000 1.096 211 L CA 0.799 55.550 54.840 -0.147 0.000 0.779 211 L CB -0.309 41.674 42.059 -0.127 0.000 0.922 211 L HN 0.191 nan 8.230 nan 0.000 0.443 212 K N 0.461 120.558 120.400 -0.504 0.000 2.074 212 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 212 K C 2.026 178.421 176.600 -0.341 0.000 1.048 212 K CA 1.396 57.267 56.287 -0.693 0.000 0.926 212 K CB -0.167 31.813 32.500 -0.867 0.000 0.713 212 K HN 0.314 nan 8.250 nan 0.000 0.444 213 K N 0.945 121.220 120.400 -0.207 0.000 2.074 213 K HA -0.216 4.103 4.320 -0.000 0.000 0.209 213 K C 1.612 178.189 176.600 -0.038 0.000 1.048 213 K CA 1.725 57.956 56.287 -0.093 0.000 0.926 213 K CB -0.109 32.353 32.500 -0.064 0.000 0.713 213 K HN 0.428 nan 8.250 nan 0.000 0.444 214 Q N -0.150 119.640 119.800 -0.016 0.000 2.302 214 Q HA 0.280 4.620 4.340 -0.000 0.000 0.332 214 Q C -0.818 175.254 176.000 0.119 0.000 0.913 214 Q CA -0.431 55.410 55.803 0.064 0.000 1.098 214 Q CB 0.389 29.183 28.738 0.094 0.000 1.236 214 Q HN 0.047 nan 8.270 nan 0.000 0.436 215 C N 0.170 119.491 119.300 0.034 0.000 2.994 215 C HA 0.444 4.904 4.460 -0.000 0.000 0.305 215 C C 1.388 176.434 174.990 0.093 0.000 1.251 215 C CA -0.148 58.887 59.018 0.028 0.000 1.478 215 C CB 2.347 30.018 27.740 -0.115 0.000 1.922 215 C HN 0.694 nan 8.230 nan 0.000 0.472 216 S N 0.506 116.280 115.700 0.124 0.000 2.456 216 S HA 0.268 4.738 4.470 -0.000 0.000 0.224 216 S C -0.112 174.644 174.600 0.260 0.000 1.035 216 S CA 0.482 58.782 58.200 0.168 0.000 0.940 216 S CB 0.154 63.439 63.200 0.142 0.000 0.799 216 S HN 0.759 nan 8.310 nan 0.000 0.508 217 F N 0.385 120.366 119.950 0.051 0.000 2.631 217 F HA 0.748 5.275 4.527 -0.000 0.000 0.308 217 F C -2.075 173.731 175.800 0.009 0.000 1.097 217 F CA -1.585 56.444 58.000 0.048 0.000 0.952 217 F CB 2.051 41.043 39.000 -0.013 0.000 1.307 217 F HN 0.118 nan 8.300 nan 0.000 0.450 218 L N 4.435 125.014 121.223 -1.074 0.000 2.611 218 L HA 0.500 4.840 4.340 -0.000 0.000 0.260 218 L C -2.028 174.342 176.870 -0.833 0.000 0.924 218 L CA -0.002 54.360 54.840 -0.796 0.000 0.901 218 L CB 2.130 43.950 42.059 -0.398 0.000 1.369 218 L HN 0.767 nan 8.230 nan 0.000 0.415 219 Q N 4.769 124.207 119.800 -0.603 0.000 2.285 219 Q HA 0.756 5.096 4.340 -0.000 0.000 0.269 219 Q C -1.821 174.088 176.000 -0.152 0.000 1.030 219 Q CA -0.580 55.044 55.803 -0.299 0.000 0.788 219 Q CB 1.963 30.592 28.738 -0.181 0.000 1.266 219 Q HN 0.822 nan 8.270 nan 0.000 0.438 220 M N 2.444 121.972 119.600 -0.119 0.000 2.395 220 M HA 0.446 4.926 4.480 -0.000 0.000 0.307 220 M C -1.023 175.326 176.300 0.081 0.000 1.091 220 M CA -0.443 54.757 55.300 -0.165 0.000 0.919 220 M CB 2.626 34.968 32.600 -0.429 0.000 1.662 220 M HN 0.484 nan 8.290 nan 0.000 0.440 221 Q N 2.165 122.059 119.800 0.155 0.000 2.397 221 Q HA 0.618 4.958 4.340 -0.000 0.000 0.275 221 Q C -1.613 174.481 176.000 0.156 0.000 1.090 221 Q CA -0.835 55.085 55.803 0.194 0.000 0.809 221 Q CB 3.511 32.373 28.738 0.206 0.000 1.362 221 Q HN 0.626 nan 8.270 nan 0.000 0.431 222 K N 2.091 122.478 120.400 -0.022 0.000 2.525 222 K HA 0.465 4.785 4.320 -0.000 0.000 0.254 222 K C -1.403 175.091 176.600 -0.177 0.000 0.934 222 K CA -0.526 55.623 56.287 -0.230 0.000 0.802 222 K CB 1.414 33.384 32.500 -0.884 0.000 1.295 222 K HN 0.554 nan 8.250 nan 0.000 0.433 223 R N 2.545 122.930 120.500 -0.192 0.000 2.629 223 R HA 0.140 4.480 4.340 -0.000 0.000 0.275 223 R C -0.759 175.466 176.300 -0.125 0.000 1.719 223 R CA -0.592 55.373 56.100 -0.226 0.000 1.472 223 R CB 1.462 31.503 30.300 -0.430 0.000 1.237 223 R HN 0.786 nan 8.270 nan 0.000 0.589 224 S N 2.279 117.924 115.700 -0.092 0.000 2.498 224 S HA 0.059 4.529 4.470 -0.000 0.000 0.281 224 S C 0.851 175.443 174.600 -0.015 0.000 1.265 224 S CA -0.370 57.804 58.200 -0.044 0.000 1.071 224 S CB 0.412 63.559 63.200 -0.088 0.000 0.894 224 S HN 0.574 nan 8.310 nan 0.000 0.491 225 H N 2.581 121.617 119.070 -0.057 0.000 3.397 225 H HA 0.480 5.035 4.556 -0.000 0.000 0.155 225 H C -0.633 174.684 175.328 -0.020 0.000 1.557 225 H CA -0.880 55.142 56.048 -0.044 0.000 1.675 225 H CB -0.093 29.650 29.762 -0.032 0.000 1.056 225 H HN 0.717 nan 8.280 nan 0.000 0.889 226 E N -0.445 119.728 120.200 -0.046 0.000 2.969 226 E HA 0.411 4.761 4.350 -0.000 0.000 0.213 226 E C -0.332 176.230 176.600 -0.062 0.000 1.107 226 E CA -0.085 56.267 56.400 -0.080 0.000 1.007 226 E CB 0.758 30.473 29.700 0.025 0.000 1.326 226 E HN 0.890 nan 8.360 nan 0.000 0.432 227 G N 0.658 109.241 108.800 -0.361 0.000 4.362 227 G HA2 0.239 4.199 3.960 -0.000 0.000 0.220 227 G HA3 0.239 4.199 3.960 -0.000 0.000 0.220 227 G C 0.342 175.122 174.900 -0.199 0.000 0.795 227 G CA -0.106 44.931 45.100 -0.106 0.000 0.920 227 G HN 0.722 nan 8.290 nan 0.000 0.715 228 G N -1.074 107.317 108.800 -0.681 0.000 2.398 228 G HA2 0.674 4.634 3.960 -0.000 0.000 0.251 228 G HA3 0.674 4.634 3.960 -0.000 0.000 0.251 228 G C -0.577 174.137 174.900 -0.311 0.000 1.277 228 G CA 0.817 45.746 45.100 -0.285 0.000 0.927 228 G HN 1.783 nan 8.290 nan 0.000 0.477 229 T N -3.229 111.364 114.554 0.064 0.000 2.843 229 T HA 0.682 5.032 4.350 -0.000 0.000 0.302 229 T C -1.106 173.722 174.700 0.213 0.000 1.232 229 T CA -0.061 62.105 62.100 0.111 0.000 1.009 229 T CB 1.561 70.437 68.868 0.012 0.000 1.254 229 T HN 2.138 nan 8.240 nan 0.000 0.504 230 C N 1.291 120.672 119.300 0.136 0.000 2.985 230 C HA 0.957 5.417 4.460 -0.000 0.000 0.314 230 C C -1.043 174.007 174.990 0.099 0.000 1.215 230 C CA 0.382 59.477 59.018 0.127 0.000 1.414 230 C CB 0.567 28.445 27.740 0.229 0.000 1.842 230 C HN 1.530 nan 8.230 nan 0.000 0.477 231 A N 3.036 125.936 122.820 0.134 0.000 2.572 231 A HA 0.848 5.168 4.320 -0.000 0.000 0.295 231 A C -0.942 176.824 177.584 0.302 0.000 1.072 231 A CA -0.043 52.135 52.037 0.234 0.000 0.691 231 A CB 1.356 20.452 19.000 0.160 0.000 1.291 231 A HN 2.130 nan 8.150 nan 0.000 0.404 232 V N -1.143 118.924 119.914 0.255 0.000 2.628 232 V HA 0.898 5.018 4.120 -0.000 0.000 0.306 232 V C -1.363 174.922 176.094 0.317 0.000 1.045 232 V CA -0.842 61.639 62.300 0.302 0.000 0.905 232 V CB 1.209 33.096 31.823 0.106 0.000 0.997 232 V HN 0.761 nan 8.190 nan 0.000 0.436 233 Y N 3.674 124.134 120.300 0.267 0.000 2.391 233 Y HA 0.755 5.305 4.550 0.000 0.000 0.341 233 Y C -0.485 175.477 175.900 0.102 0.000 0.965 233 Y CA -1.025 57.174 58.100 0.165 0.000 1.067 233 Y CB 2.209 40.734 38.460 0.109 0.000 1.199 233 Y HN 0.753 nan 8.280 nan 0.000 0.450 234 L N 5.642 126.893 121.223 0.047 0.000 2.324 234 L HA 0.644 4.984 4.340 -0.000 0.000 0.274 234 L C -1.344 175.430 176.870 -0.159 0.000 1.012 234 L CA -0.387 54.339 54.840 -0.190 0.000 0.859 234 L CB 0.096 41.777 42.059 -0.629 0.000 1.224 234 L HN 0.508 nan 8.230 nan 0.000 0.429 235 I N 3.960 124.461 120.570 -0.114 0.000 2.441 235 I HA 0.376 4.546 4.170 -0.000 0.000 0.295 235 I C -0.565 175.395 176.117 -0.260 0.000 0.994 235 I CA -0.569 60.550 61.300 -0.303 0.000 1.144 235 I CB 1.799 39.440 38.000 -0.599 0.000 1.314 235 I HN 0.501 nan 8.210 nan 0.000 0.445 236 C N 5.889 125.048 119.300 -0.236 0.000 2.955 236 C HA 0.396 4.856 4.460 -0.000 0.000 0.262 236 C C 0.072 175.046 174.990 -0.027 0.000 1.279 236 C CA -0.801 58.197 59.018 -0.032 0.000 1.615 236 C CB -1.532 26.295 27.740 0.145 0.000 1.755 236 C HN 0.425 nan 8.230 nan 0.000 0.452 237 F N 2.103 122.130 119.950 0.128 0.000 2.629 237 F HA 0.036 4.563 4.527 0.000 0.000 0.377 237 F C 1.705 177.555 175.800 0.083 0.000 1.101 237 F CA 0.494 58.545 58.000 0.084 0.000 1.301 237 F CB 0.452 39.501 39.000 0.081 0.000 1.062 237 F HN 0.452 nan 8.300 nan 0.000 0.583 238 N N 0.310 119.163 118.700 0.256 0.000 2.443 238 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 238 N C 0.641 176.241 175.510 0.150 0.000 1.037 238 N CA 0.903 54.050 53.050 0.161 0.000 0.896 238 N CB 0.021 38.577 38.487 0.115 0.000 0.959 238 N HN 0.497 nan 8.380 nan 0.000 0.442 239 T N -0.358 114.303 114.554 0.178 0.000 2.893 239 T HA 0.586 4.936 4.350 -0.000 0.000 0.291 239 T C -1.053 173.743 174.700 0.160 0.000 1.028 239 T CA -0.801 61.372 62.100 0.121 0.000 0.995 239 T CB 1.641 70.538 68.868 0.048 0.000 1.051 239 T HN 0.101 nan 8.240 nan 0.000 0.470 240 A N 4.041 126.945 122.820 0.141 0.000 2.488 240 A HA 0.551 4.871 4.320 -0.000 0.000 0.249 240 A C -0.105 177.560 177.584 0.135 0.000 1.083 240 A CA 0.149 52.300 52.037 0.189 0.000 0.768 240 A CB 0.006 19.099 19.000 0.156 0.000 1.017 240 A HN 0.778 nan 8.150 nan 0.000 0.496 241 K N 1.893 122.413 120.400 0.200 0.000 2.427 241 K HA 0.443 4.763 4.320 -0.000 0.000 0.252 241 K C -0.024 176.658 176.600 0.136 0.000 0.931 241 K CA -0.482 55.816 56.287 0.018 0.000 0.793 241 K CB 2.074 34.387 32.500 -0.312 0.000 1.211 241 K HN 0.842 nan 8.250 nan 0.000 0.426 242 S N 1.097 116.828 115.700 0.052 0.000 2.608 242 S HA 0.119 4.589 4.470 -0.000 0.000 0.261 242 S C 1.192 175.735 174.600 -0.095 0.000 1.314 242 S CA -0.476 57.800 58.200 0.126 0.000 0.992 242 S CB 1.366 64.600 63.200 0.057 0.000 0.935 242 S HN 0.806 nan 8.310 nan 0.000 0.564 243 R N 0.641 121.139 120.500 -0.002 0.000 2.081 243 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 243 R C 2.102 178.266 176.300 -0.227 0.000 1.131 243 R CA 1.755 57.686 56.100 -0.281 0.000 0.960 243 R CB -0.484 29.884 30.300 0.113 0.000 0.856 243 R HN 0.872 nan 8.270 nan 0.000 0.436 244 E N -0.392 119.749 120.200 -0.098 0.000 2.033 244 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 244 E C 1.944 178.454 176.600 -0.150 0.000 1.011 244 E CA 2.172 58.516 56.400 -0.093 0.000 0.815 244 E CB -0.249 29.420 29.700 -0.052 0.000 0.755 244 E HN 0.396 nan 8.360 nan 0.000 0.451 245 T N 1.209 115.662 114.554 -0.169 0.000 2.597 245 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 245 T C 2.130 176.655 174.700 -0.292 0.000 1.053 245 T CA 1.820 63.793 62.100 -0.211 0.000 1.165 245 T CB -0.466 68.270 68.868 -0.219 0.000 0.863 245 T HN -0.022 nan 8.240 nan 0.000 0.427 246 V N 1.488 121.154 119.914 -0.413 0.000 2.261 246 V HA -0.196 3.923 4.120 -0.000 0.000 0.246 246 V C 2.577 178.496 176.094 -0.291 0.000 1.047 246 V CA 2.128 64.161 62.300 -0.446 0.000 1.015 246 V CB -0.723 30.698 31.823 -0.670 0.000 0.642 246 V HN 0.389 nan 8.190 nan 0.000 0.446 247 R N 0.411 120.752 120.500 -0.265 0.000 2.140 247 R HA -0.252 4.087 4.340 -0.000 0.000 0.250 247 R C 2.135 178.355 176.300 -0.134 0.000 1.150 247 R CA 2.368 58.370 56.100 -0.164 0.000 0.966 247 R CB -0.297 29.932 30.300 -0.117 0.000 0.869 247 R HN 0.590 nan 8.270 nan 0.000 0.445 248 N N 0.577 119.193 118.700 -0.140 0.000 2.092 248 N HA -0.154 4.586 4.740 -0.000 0.000 0.189 248 N C 1.731 177.169 175.510 -0.121 0.000 1.040 248 N CA 1.157 54.139 53.050 -0.114 0.000 0.845 248 N CB -0.673 37.750 38.487 -0.106 0.000 1.017 248 N HN 0.140 nan 8.380 nan 0.000 0.426 249 L N 1.252 122.385 121.223 -0.150 0.000 1.991 249 L HA -0.188 4.152 4.340 -0.000 0.000 0.221 249 L C 2.055 178.858 176.870 -0.113 0.000 1.079 249 L CA 1.818 56.574 54.840 -0.140 0.000 0.778 249 L CB -0.629 41.310 42.059 -0.199 0.000 0.893 249 L HN 0.088 nan 8.230 nan 0.000 0.437 250 M N -0.661 118.863 119.600 -0.127 0.000 2.099 250 M HA -0.068 4.412 4.480 -0.000 0.000 0.262 250 M C 2.508 178.735 176.300 -0.122 0.000 1.067 250 M CA 1.807 57.032 55.300 -0.126 0.000 1.124 250 M CB -2.034 30.470 32.600 -0.160 0.000 1.353 250 M HN 0.443 nan 8.290 nan 0.000 0.410 251 A N 0.675 123.426 122.820 -0.115 0.000 1.940 251 A HA -0.291 4.029 4.320 -0.000 0.000 0.221 251 A C 2.114 179.629 177.584 -0.116 0.000 1.190 251 A CA 2.673 54.647 52.037 -0.105 0.000 0.647 251 A CB -1.281 17.668 19.000 -0.085 0.000 0.821 251 A HN 0.622 nan 8.150 nan 0.000 0.457 252 N N -1.283 117.357 118.700 -0.100 0.000 2.132 252 N HA -0.082 4.658 4.740 -0.000 0.000 0.187 252 N C 1.862 177.317 175.510 -0.092 0.000 1.038 252 N CA 1.657 54.653 53.050 -0.090 0.000 0.846 252 N CB -0.331 38.120 38.487 -0.060 0.000 1.012 252 N HN 0.474 nan 8.380 nan 0.000 0.429 253 M N 0.100 119.665 119.600 -0.060 0.000 2.108 253 M HA -0.175 4.305 4.480 -0.000 0.000 0.257 253 M C 1.151 177.449 176.300 -0.004 0.000 1.071 253 M CA 1.602 56.900 55.300 -0.003 0.000 1.093 253 M CB -0.119 32.477 32.600 -0.006 0.000 1.345 253 M HN 0.250 nan 8.290 nan 0.000 0.403 254 L N -0.441 120.715 121.223 -0.113 0.000 2.509 254 L HA 0.041 4.381 4.340 -0.000 0.000 0.222 254 L C 0.612 177.118 176.870 -0.608 0.000 1.123 254 L CA 0.070 54.804 54.840 -0.177 0.000 0.856 254 L CB -0.675 41.327 42.059 -0.094 0.000 0.985 254 L HN 0.532 nan 8.230 nan 0.000 0.456 255 N N 0.556 118.924 118.700 -0.553 0.000 2.726 255 N HA -0.160 4.580 4.740 -0.000 0.000 0.253 255 N C -0.867 174.409 175.510 -0.391 0.000 1.059 255 N CA 0.768 53.446 53.050 -0.619 0.000 0.701 255 N CB -0.889 36.788 38.487 -1.349 0.000 0.899 255 N HN 0.235 nan 8.380 nan 0.000 0.548 256 V N -1.935 117.845 119.914 -0.223 0.000 3.087 256 V HA 0.674 4.793 4.120 -0.000 0.000 0.306 256 V C 0.388 176.435 176.094 -0.079 0.000 1.187 256 V CA -1.238 60.988 62.300 -0.123 0.000 0.999 256 V CB 1.852 33.625 31.823 -0.082 0.000 1.049 256 V HN 0.232 nan 8.190 nan 0.000 0.431 257 R N 1.456 121.930 120.500 -0.043 0.000 2.643 257 R HA 0.261 4.601 4.340 -0.000 0.000 0.270 257 R C 1.185 177.473 176.300 -0.019 0.000 1.061 257 R CA 0.109 56.192 56.100 -0.029 0.000 1.107 257 R CB 0.772 31.064 30.300 -0.012 0.000 0.999 257 R HN 0.891 nan 8.270 nan 0.000 0.460 258 E N 1.913 122.100 120.200 -0.021 0.000 2.147 258 E HA -0.258 4.091 4.350 -0.000 0.000 0.199 258 E C 0.947 177.552 176.600 0.009 0.000 1.005 258 E CA 1.529 57.920 56.400 -0.015 0.000 0.810 258 E CB 0.050 29.740 29.700 -0.017 0.000 0.736 258 E HN 0.519 nan 8.360 nan 0.000 0.460 259 E N -0.422 119.786 120.200 0.014 0.000 2.501 259 E HA -0.124 4.226 4.350 -0.000 0.000 0.203 259 E C 0.520 177.150 176.600 0.050 0.000 1.072 259 E CA 0.493 56.908 56.400 0.026 0.000 0.885 259 E CB -0.144 29.566 29.700 0.017 0.000 0.813 259 E HN 0.190 nan 8.360 nan 0.000 0.556 260 C N 0.559 119.899 119.300 0.067 0.000 2.742 260 C HA 0.383 4.843 4.460 -0.000 0.000 0.283 260 C C -0.194 174.880 174.990 0.141 0.000 1.451 260 C CA -0.584 58.524 59.018 0.151 0.000 1.785 260 C CB -0.917 26.896 27.740 0.122 0.000 2.664 260 C HN 0.221 nan 8.230 nan 0.000 0.544 261 L N 0.624 121.898 121.223 0.084 0.000 2.431 261 L HA 0.588 4.927 4.340 -0.000 0.000 0.266 261 L C -0.605 176.285 176.870 0.034 0.000 0.978 261 L CA -0.391 54.461 54.840 0.020 0.000 0.822 261 L CB 1.760 43.808 42.059 -0.018 0.000 1.310 261 L HN 0.072 nan 8.230 nan 0.000 0.409 262 M N 4.952 124.546 119.600 -0.011 0.000 2.085 262 M HA 0.489 4.969 4.480 -0.000 0.000 0.309 262 M C -1.293 175.113 176.300 0.176 0.000 0.947 262 M CA -0.320 54.984 55.300 0.006 0.000 0.918 262 M CB 1.909 34.318 32.600 -0.318 0.000 1.504 262 M HN 0.388 nan 8.290 nan 0.000 0.420 263 L N 4.213 125.599 121.223 0.272 0.000 2.319 263 L HA 0.536 4.876 4.340 -0.000 0.000 0.281 263 L C -0.518 176.689 176.870 0.562 0.000 1.005 263 L CA -0.575 54.526 54.840 0.434 0.000 0.828 263 L CB 1.342 43.569 42.059 0.281 0.000 1.227 263 L HN 0.580 nan 8.230 nan 0.000 0.415 264 Q N 4.330 124.394 119.800 0.440 0.000 2.345 264 Q HA 0.471 4.811 4.340 -0.000 0.000 0.275 264 Q C -2.590 173.214 176.000 -0.327 0.000 1.063 264 Q CA -1.783 54.042 55.803 0.036 0.000 0.819 264 Q CB 3.216 31.936 28.738 -0.029 0.000 1.356 264 Q HN 0.258 nan 8.270 nan 0.000 0.418 265 P HA 0.144 nan 4.420 nan 0.000 0.272 265 P C -2.508 174.453 177.300 -0.566 0.000 1.230 265 P CA -1.036 61.441 63.100 -1.037 0.000 0.788 265 P CB 0.090 30.804 31.700 -1.644 0.000 0.949 266 P HA 0.096 nan 4.420 nan 0.000 0.274 266 P C -0.285 176.801 177.300 -0.357 0.000 1.237 266 P CA -0.189 62.766 63.100 -0.242 0.000 0.793 266 P CB 0.627 32.228 31.700 -0.164 0.000 0.977 267 K N 3.289 123.589 120.400 -0.166 0.000 2.142 267 K HA 0.099 4.419 4.320 -0.000 0.000 0.250 267 K C 1.379 177.857 176.600 -0.203 0.000 1.148 267 K CA -0.431 55.763 56.287 -0.155 0.000 1.040 267 K CB -0.449 32.032 32.500 -0.033 0.000 1.569 267 K HN 0.306 nan 8.250 nan 0.000 0.361 268 I N 0.264 120.480 120.570 -0.589 0.000 3.083 268 I HA -0.016 4.154 4.170 -0.000 0.000 0.273 268 I C 0.018 176.120 176.117 -0.024 0.000 1.297 268 I CA 0.733 61.562 61.300 -0.785 0.000 1.452 268 I CB -0.751 36.624 38.000 -1.041 0.000 1.078 268 I HN 0.323 nan 8.210 nan 0.000 0.484 269 R N 1.615 122.108 120.500 -0.012 0.000 2.415 269 R HA 0.676 5.016 4.340 -0.000 0.000 0.292 269 R C -0.859 175.482 176.300 0.070 0.000 1.295 269 R CA -0.006 56.127 56.100 0.056 0.000 1.137 269 R CB 0.387 30.688 30.300 0.001 0.000 1.135 269 R HN 0.424 nan 8.270 nan 0.000 0.560 270 G N 2.977 111.852 108.800 0.126 0.000 2.093 270 G HA2 0.091 4.051 3.960 -0.000 0.000 0.298 270 G HA3 0.091 4.051 3.960 -0.000 0.000 0.298 270 G C -0.503 174.469 174.900 0.119 0.000 1.713 270 G CA -0.604 44.554 45.100 0.096 0.000 0.907 270 G HN 0.451 nan 8.290 nan 0.000 0.702 271 L N 2.545 123.814 121.223 0.076 0.000 1.976 271 L HA 0.015 4.355 4.340 -0.000 0.000 0.209 271 L C 2.791 179.700 176.870 0.064 0.000 1.071 271 L CA 3.188 58.066 54.840 0.062 0.000 0.746 271 L CB -0.676 41.402 42.059 0.032 0.000 0.890 271 L HN 0.588 nan 8.230 nan 0.000 0.432 272 S N 0.077 115.806 115.700 0.050 0.000 2.378 272 S HA -0.348 4.122 4.470 -0.000 0.000 0.229 272 S C 2.031 176.659 174.600 0.047 0.000 1.052 272 S CA 1.702 59.927 58.200 0.042 0.000 1.084 272 S CB -1.022 62.193 63.200 0.025 0.000 0.950 272 S HN 0.717 nan 8.310 nan 0.000 0.440 273 A N 1.825 124.675 122.820 0.051 0.000 1.835 273 A HA 0.114 4.434 4.320 -0.000 0.000 0.215 273 A C 2.466 180.108 177.584 0.097 0.000 1.199 273 A CA 2.017 54.078 52.037 0.040 0.000 0.615 273 A CB -1.541 17.535 19.000 0.127 0.000 0.838 273 A HN 0.629 nan 8.150 nan 0.000 0.444 274 A N -0.582 122.380 122.820 0.238 0.000 2.023 274 A HA -0.222 4.098 4.320 -0.000 0.000 0.223 274 A C 2.166 179.840 177.584 0.150 0.000 1.180 274 A CA 1.972 54.146 52.037 0.229 0.000 0.659 274 A CB -0.732 18.358 19.000 0.151 0.000 0.817 274 A HN 0.527 nan 8.150 nan 0.000 0.466 275 L N -2.740 118.550 121.223 0.111 0.000 2.131 275 L HA -0.065 4.275 4.340 -0.000 0.000 0.206 275 L C 2.388 179.353 176.870 0.159 0.000 1.087 275 L CA 1.128 56.054 54.840 0.142 0.000 0.767 275 L CB -0.492 41.630 42.059 0.106 0.000 0.917 275 L HN 0.496 nan 8.230 nan 0.000 0.441 276 F N 0.328 120.208 119.950 -0.117 0.000 2.115 276 F HA -0.292 4.235 4.527 -0.000 0.000 0.300 276 F C 1.929 177.625 175.800 -0.174 0.000 1.092 276 F CA 1.700 59.553 58.000 -0.246 0.000 1.245 276 F CB -0.441 38.232 39.000 -0.544 0.000 0.995 276 F HN 0.034 nan 8.300 nan 0.000 0.481 277 W N -1.532 119.832 121.300 0.107 0.000 2.436 277 W HA -0.118 4.542 4.660 -0.000 0.000 0.284 277 W C 2.329 178.845 176.519 -0.005 0.000 1.225 277 W CA 0.415 57.761 57.345 0.001 0.000 1.271 277 W CB -0.758 28.736 29.460 0.057 0.000 1.114 277 W HN 0.074 nan 8.180 nan 0.000 0.559 278 F N 1.936 121.943 119.950 0.095 0.000 2.084 278 F HA -0.132 4.394 4.527 -0.000 0.000 0.296 278 F C 2.575 178.367 175.800 -0.014 0.000 1.111 278 F CA 1.960 59.976 58.000 0.026 0.000 1.224 278 F CB -0.790 38.212 39.000 0.004 0.000 0.991 278 F HN -0.296 nan 8.300 nan 0.000 0.471 279 K N -0.055 120.360 120.400 0.026 0.000 2.059 279 K HA -0.213 4.107 4.320 -0.000 0.000 0.212 279 K C 2.157 178.647 176.600 -0.184 0.000 1.050 279 K CA 2.084 58.315 56.287 -0.094 0.000 0.927 279 K CB -0.402 32.076 32.500 -0.038 0.000 0.714 279 K HN 0.298 nan 8.250 nan 0.000 0.447 280 S N 0.644 116.216 115.700 -0.212 0.000 2.356 280 S HA -0.143 4.327 4.470 -0.000 0.000 0.223 280 S C 1.922 176.449 174.600 -0.122 0.000 1.032 280 S CA 1.576 59.669 58.200 -0.179 0.000 1.005 280 S CB -0.382 62.693 63.200 -0.209 0.000 0.867 280 S HN 0.633 nan 8.310 nan 0.000 0.449 281 S N 1.528 117.161 115.700 -0.111 0.000 2.520 281 S HA -0.001 4.469 4.470 -0.000 0.000 0.249 281 S C 1.531 176.010 174.600 -0.202 0.000 0.983 281 S CA 0.715 58.848 58.200 -0.112 0.000 0.958 281 S CB -0.615 62.531 63.200 -0.090 0.000 0.750 281 S HN 0.401 nan 8.310 nan 0.000 0.527 282 L N 0.746 121.814 121.223 -0.259 0.000 2.168 282 L HA 0.174 4.514 4.340 -0.000 0.000 0.203 282 L C 1.743 178.531 176.870 -0.136 0.000 1.078 282 L CA 0.379 55.076 54.840 -0.238 0.000 0.780 282 L CB -0.549 41.346 42.059 -0.272 0.000 0.939 282 L HN 0.313 nan 8.230 nan 0.000 0.451 283 S N 0.819 116.451 115.700 -0.112 0.000 2.560 283 S HA 0.046 4.516 4.470 -0.000 0.000 0.284 283 S C -1.191 173.371 174.600 -0.064 0.000 1.327 283 S CA -1.141 57.014 58.200 -0.075 0.000 1.055 283 S CB 0.719 63.882 63.200 -0.061 0.000 0.868 283 S HN 0.038 nan 8.310 nan 0.000 0.506 284 P HA 0.043 nan 4.420 nan 0.000 0.220 284 P C 1.252 178.523 177.300 -0.047 0.000 1.152 284 P CA 1.079 64.149 63.100 -0.050 0.000 0.812 284 P CB -0.187 31.487 31.700 -0.043 0.000 0.792 285 A N 0.150 122.946 122.820 -0.040 0.000 1.986 285 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 285 A C 1.358 178.932 177.584 -0.017 0.000 1.171 285 A CA 1.357 53.377 52.037 -0.029 0.000 0.640 285 A CB -1.888 17.096 19.000 -0.027 0.000 0.811 285 A HN 0.227 nan 8.150 nan 0.000 0.451 286 T N 0.745 115.285 114.554 -0.023 0.000 2.930 286 T HA 0.430 4.780 4.350 -0.000 0.000 0.306 286 T C -0.063 174.598 174.700 -0.064 0.000 1.045 286 T CA 0.140 62.231 62.100 -0.014 0.000 1.134 286 T CB 0.461 69.318 68.868 -0.018 0.000 0.961 286 T HN 0.239 nan 8.240 nan 0.000 0.545 287 L N 4.161 125.326 121.223 -0.098 0.000 2.265 287 L HA 0.475 4.815 4.340 -0.000 0.000 0.289 287 L C 0.308 177.143 176.870 -0.059 0.000 1.033 287 L CA -0.681 54.013 54.840 -0.245 0.000 0.814 287 L CB 0.689 42.404 42.059 -0.574 0.000 1.203 287 L HN 0.546 nan 8.230 nan 0.000 0.423 288 K N 2.563 122.977 120.400 0.023 0.000 2.281 288 K HA 0.693 5.013 4.320 -0.000 0.000 0.242 288 K C -0.973 175.777 176.600 0.250 0.000 0.971 288 K CA -0.999 55.344 56.287 0.093 0.000 0.834 288 K CB 2.511 35.059 32.500 0.080 0.000 1.181 288 K HN 0.448 nan 8.250 nan 0.000 0.435 289 H N -0.113 118.967 119.070 0.017 0.000 3.155 289 H HA 0.341 4.897 4.556 -0.000 0.000 0.328 289 H C -0.547 174.820 175.328 0.065 0.000 1.059 289 H CA 0.558 56.626 56.048 0.033 0.000 1.378 289 H CB 1.466 31.192 29.762 -0.059 0.000 1.998 289 H HN 0.905 nan 8.280 nan 0.000 0.480 290 G N 1.601 110.188 108.800 -0.355 0.000 2.712 290 G HA2 0.313 4.273 3.960 -0.000 0.000 0.683 290 G HA3 0.313 4.273 3.960 -0.000 0.000 0.683 290 G C -0.903 174.087 174.900 0.151 0.000 1.320 290 G CA -0.275 44.783 45.100 -0.070 0.000 0.847 290 G HN 1.052 nan 8.290 nan 0.000 0.553 291 A N 0.380 123.237 122.820 0.062 0.000 2.331 291 A HA 0.668 4.988 4.320 -0.000 0.000 0.283 291 A C 0.876 178.290 177.584 -0.283 0.000 1.142 291 A CA -0.499 51.507 52.037 -0.052 0.000 0.812 291 A CB 0.599 19.561 19.000 -0.064 0.000 1.074 291 A HN 1.492 nan 8.150 nan 0.000 0.497 292 L N 2.798 123.787 121.223 -0.390 0.000 2.593 292 L HA 0.027 4.367 4.340 -0.000 0.000 0.287 292 L C -1.791 174.681 176.870 -0.664 0.000 1.243 292 L CA -0.261 54.139 54.840 -0.733 0.000 0.890 292 L CB -0.429 41.404 42.059 -0.376 0.000 1.134 292 L HN 0.500 nan 8.230 nan 0.000 0.502 293 P HA -0.007 nan 4.420 nan 0.000 0.268 293 P C 0.603 177.674 177.300 -0.382 0.000 1.208 293 P CA -0.105 62.702 63.100 -0.489 0.000 0.777 293 P CB 0.662 32.063 31.700 -0.498 0.000 0.875 294 E N 2.828 122.953 120.200 -0.125 0.000 2.051 294 E HA -0.172 4.177 4.350 -0.000 0.000 0.192 294 E C 1.462 178.035 176.600 -0.046 0.000 0.991 294 E CA 1.621 57.984 56.400 -0.061 0.000 0.799 294 E CB -0.760 28.960 29.700 0.034 0.000 0.748 294 E HN 0.603 nan 8.360 nan 0.000 0.449 295 W N 0.492 121.757 121.300 -0.057 0.000 2.480 295 W HA -0.090 4.570 4.660 -0.000 0.000 0.257 295 W C 1.365 177.879 176.519 -0.009 0.000 1.235 295 W CA 0.542 57.870 57.345 -0.029 0.000 1.218 295 W CB -0.891 28.558 29.460 -0.019 0.000 1.131 295 W HN 0.105 nan 8.180 nan 0.000 0.606 296 I N 0.453 120.601 120.570 -0.704 0.000 2.556 296 I HA -0.080 4.090 4.170 -0.000 0.000 0.251 296 I C 2.956 178.892 176.117 -0.302 0.000 1.105 296 I CA 0.594 61.512 61.300 -0.637 0.000 1.436 296 I CB -0.620 36.871 38.000 -0.849 0.000 1.139 296 I HN -0.186 nan 8.210 nan 0.000 0.438 297 R N 1.699 122.040 120.500 -0.264 0.000 2.083 297 R HA -0.190 4.150 4.340 -0.000 0.000 0.237 297 R C 2.364 178.581 176.300 -0.139 0.000 1.137 297 R CA 1.835 57.831 56.100 -0.172 0.000 0.951 297 R CB -0.276 29.941 30.300 -0.139 0.000 0.851 297 R HN 0.341 nan 8.270 nan 0.000 0.434 298 A N 1.034 123.794 122.820 -0.100 0.000 1.873 298 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 298 A C 1.991 179.539 177.584 -0.060 0.000 1.193 298 A CA 1.625 53.628 52.037 -0.057 0.000 0.629 298 A CB -0.616 18.377 19.000 -0.012 0.000 0.826 298 A HN 0.521 nan 8.150 nan 0.000 0.447 299 Q N -0.610 119.161 119.800 -0.048 0.000 2.500 299 Q HA -0.055 4.285 4.340 -0.000 0.000 0.213 299 Q C 0.377 176.316 176.000 -0.102 0.000 0.974 299 Q CA 1.220 57.001 55.803 -0.036 0.000 0.918 299 Q CB -0.206 28.549 28.738 0.028 0.000 0.980 299 Q HN 0.809 nan 8.270 nan 0.000 0.505 300 T N -2.646 111.800 114.554 -0.181 0.000 3.483 300 T HA 0.329 4.679 4.350 -0.000 0.000 0.258 300 T C -0.300 174.213 174.700 -0.311 0.000 1.013 300 T CA -0.509 61.401 62.100 -0.316 0.000 1.078 300 T CB 0.669 69.198 68.868 -0.565 0.000 1.111 300 T HN -0.202 nan 8.240 nan 0.000 0.538 301 T N 2.611 117.056 114.554 -0.182 0.000 3.041 301 T HA 0.364 4.714 4.350 -0.000 0.000 0.321 301 T C -0.601 174.048 174.700 -0.085 0.000 1.184 301 T CA -0.939 61.081 62.100 -0.134 0.000 1.050 301 T CB 1.368 70.172 68.868 -0.106 0.000 1.159 301 T HN 0.167 nan 8.240 nan 0.000 0.469 302 L N 4.241 125.424 121.223 -0.068 0.000 2.698 302 L HA 0.132 4.472 4.340 -0.000 0.000 0.272 302 L C 0.957 177.806 176.870 -0.035 0.000 1.154 302 L CA 0.503 55.316 54.840 -0.045 0.000 0.964 302 L CB -1.225 40.813 42.059 -0.034 0.000 1.272 302 L HN 0.603 nan 8.230 nan 0.000 0.483 303 N N 0.000 118.681 118.700 -0.031 0.000 1.763 303 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 303 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 303 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 303 N HN 0.000 nan 8.380 nan 0.000 0.667