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 1wp0_1_C DATA FIRST_RESID 138 DATA SEQUENCE GPFSLTTHTG ERKTDKDYLG QWLLIYFGFT HCPDVCPEEL EKXIQVVDEI DATA SEQUENCE DSITTLPDLT PLFISIDPER DTKEAIANYV KEFSPKLVGL TGTREEVDQV DATA SEQUENCE ARAYRVYYSP GPKDEDEDYI VDHTIIXYLI GPDGEFLDYF GQNKRKGEIA DATA SEQUENCE ASIATHXRPY 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 138 G HA2 0.000 nan 3.960 nan 0.000 0.244 138 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 138 G C 0.000 175.003 174.900 0.171 0.000 0.946 138 G CA 0.000 45.117 45.100 0.029 0.000 0.502 139 P HA 0.645 nan 4.420 nan 0.000 0.274 139 P C -1.182 176.254 177.300 0.226 0.000 1.231 139 P CA -0.033 63.108 63.100 0.069 0.000 0.790 139 P CB 0.921 32.634 31.700 0.022 0.000 0.951 140 F N -2.468 117.534 119.950 0.086 0.000 2.807 140 F HA 0.634 5.162 4.527 0.001 0.000 0.316 140 F C -1.745 174.085 175.800 0.049 0.000 1.162 140 F CA -1.122 56.918 58.000 0.068 0.000 0.910 140 F CB 0.828 39.874 39.000 0.078 0.000 1.314 140 F HN 0.308 nan 8.300 nan 0.000 0.454 141 S N 1.834 117.797 115.700 0.439 0.000 2.680 141 S HA 0.799 5.270 4.470 0.002 0.000 0.262 141 S C -1.670 173.086 174.600 0.259 0.000 1.138 141 S CA -0.413 57.948 58.200 0.268 0.000 1.072 141 S CB 0.288 63.554 63.200 0.110 0.000 1.097 141 S HN 0.801 nan 8.310 nan 0.000 0.468 142 L N 2.208 123.601 121.223 0.285 0.000 2.250 142 L HA 0.717 5.058 4.340 0.002 0.000 0.252 142 L C -0.217 176.713 176.870 0.099 0.000 1.054 142 L CA -1.033 53.883 54.840 0.127 0.000 0.856 142 L CB 2.392 44.461 42.059 0.016 0.000 1.443 142 L HN 0.419 nan 8.230 nan 0.000 0.427 143 T N -0.320 114.261 114.554 0.044 0.000 2.885 143 T HA 0.490 4.841 4.350 0.002 0.000 0.285 143 T C -0.100 174.616 174.700 0.026 0.000 1.019 143 T CA -0.561 61.560 62.100 0.035 0.000 1.010 143 T CB 1.775 70.657 68.868 0.023 0.000 1.022 143 T HN 0.758 nan 8.240 nan 0.000 0.466 144 T N -0.851 113.710 114.554 0.011 0.000 2.824 144 T HA 0.223 4.574 4.350 0.002 0.000 0.277 144 T C 1.578 176.263 174.700 -0.025 0.000 0.975 144 T CA -0.622 61.466 62.100 -0.020 0.000 0.966 144 T CB 0.440 69.238 68.868 -0.117 0.000 1.054 144 T HN 0.786 nan 8.240 nan 0.000 0.533 145 H N -0.903 118.209 119.070 0.069 0.000 2.491 145 H HA -0.019 4.537 4.556 0.001 0.000 0.290 145 H C 1.451 176.815 175.328 0.061 0.000 1.050 145 H CA 1.395 57.487 56.048 0.073 0.000 1.309 145 H CB -1.286 28.536 29.762 0.100 0.000 1.392 145 H HN 0.606 nan 8.280 nan 0.000 0.554 146 T N -0.093 114.294 114.554 -0.278 0.000 3.035 146 T HA 0.152 4.503 4.350 0.002 0.000 0.268 146 T C 1.691 176.364 174.700 -0.044 0.000 1.109 146 T CA 1.258 63.279 62.100 -0.131 0.000 1.119 146 T CB -0.293 68.461 68.868 -0.189 0.000 0.900 146 T HN 0.807 nan 8.240 nan 0.000 0.503 147 G N 1.486 110.265 108.800 -0.034 0.000 2.176 147 G HA2 -0.204 3.757 3.960 0.002 0.000 0.232 147 G HA3 -0.204 3.757 3.960 0.002 0.000 0.232 147 G C -0.086 174.808 174.900 -0.011 0.000 0.986 147 G CA -0.003 45.094 45.100 -0.005 0.000 0.643 147 G HN 0.554 nan 8.290 nan 0.000 0.522 148 E N 0.275 120.457 120.200 -0.030 0.000 2.331 148 E HA 0.520 4.871 4.350 0.002 0.000 0.272 148 E C 0.604 177.201 176.600 -0.004 0.000 1.036 148 E CA -0.863 55.523 56.400 -0.022 0.000 0.864 148 E CB 0.521 30.198 29.700 -0.038 0.000 1.035 148 E HN 0.286 nan 8.360 nan 0.000 0.408 149 R N 2.973 123.474 120.500 0.001 0.000 2.390 149 R HA 0.190 4.531 4.340 0.002 0.000 0.291 149 R C -1.028 175.283 176.300 0.019 0.000 1.070 149 R CA -0.034 56.078 56.100 0.019 0.000 1.014 149 R CB 0.618 30.925 30.300 0.012 0.000 1.007 149 R HN 0.215 nan 8.270 nan 0.000 0.466 150 K N 2.710 123.154 120.400 0.074 0.000 2.422 150 K HA 0.412 4.733 4.320 0.002 0.000 0.251 150 K C -0.993 175.695 176.600 0.147 0.000 0.933 150 K CA -0.707 55.633 56.287 0.088 0.000 0.798 150 K CB 2.373 34.994 32.500 0.202 0.000 1.238 150 K HN 0.699 nan 8.250 nan 0.000 0.428 151 T N 0.854 115.389 114.554 -0.031 0.000 2.930 151 T HA 0.113 4.464 4.350 0.002 0.000 0.290 151 T C 0.995 175.400 174.700 -0.491 0.000 1.052 151 T CA -0.592 61.361 62.100 -0.244 0.000 1.017 151 T CB 1.092 69.851 68.868 -0.182 0.000 1.137 151 T HN 0.618 nan 8.240 nan 0.000 0.511 152 D N 1.305 121.096 120.400 -1.016 0.000 2.158 152 D HA -0.161 4.480 4.640 0.002 0.000 0.197 152 D C 1.295 177.465 176.300 -0.217 0.000 0.995 152 D CA 1.116 54.664 54.000 -0.753 0.000 0.846 152 D CB 0.140 40.582 40.800 -0.596 0.000 0.941 152 D HN 0.251 nan 8.370 nan 0.000 0.456 153 K N 0.633 120.909 120.400 -0.207 0.000 2.283 153 K HA -0.067 4.254 4.320 0.002 0.000 0.202 153 K C 1.387 177.922 176.600 -0.108 0.000 1.048 153 K CA 0.583 56.801 56.287 -0.116 0.000 0.948 153 K CB -0.187 32.249 32.500 -0.106 0.000 0.742 153 K HN 0.321 nan 8.250 nan 0.000 0.458 154 D N -0.501 119.794 120.400 -0.174 0.000 2.363 154 D HA -0.079 4.562 4.640 0.002 0.000 0.220 154 D C 0.624 176.709 176.300 -0.358 0.000 0.994 154 D CA 0.642 54.479 54.000 -0.272 0.000 0.890 154 D CB 0.089 40.663 40.800 -0.377 0.000 0.906 154 D HN 0.302 nan 8.370 nan 0.000 0.530 155 Y N 0.230 120.531 120.300 0.003 0.000 2.607 155 Y HA 0.261 4.812 4.550 0.001 0.000 0.266 155 Y C 0.758 176.669 175.900 0.019 0.000 1.178 155 Y CA -0.453 57.671 58.100 0.041 0.000 1.226 155 Y CB 0.457 38.976 38.460 0.099 0.000 1.144 155 Y HN -0.245 nan 8.280 nan 0.000 0.528 156 L N -0.068 121.202 121.223 0.079 0.000 2.417 156 L HA 0.332 4.673 4.340 0.002 0.000 0.268 156 L C 1.297 178.193 176.870 0.044 0.000 1.158 156 L CA 0.528 55.393 54.840 0.042 0.000 0.819 156 L CB 0.732 42.794 42.059 0.006 0.000 1.112 156 L HN 0.514 nan 8.230 nan 0.000 0.458 157 G N 1.934 110.751 108.800 0.029 0.000 2.143 157 G HA2 -0.236 3.726 3.960 0.002 0.000 0.249 157 G HA3 -0.236 3.726 3.960 0.002 0.000 0.249 157 G C -0.018 174.938 174.900 0.093 0.000 0.981 157 G CA -0.183 44.947 45.100 0.050 0.000 0.665 157 G HN 0.595 nan 8.290 nan 0.000 0.528 158 Q N -1.675 118.183 119.800 0.095 0.000 2.359 158 Q HA 0.554 4.895 4.340 0.002 0.000 0.274 158 Q C -1.100 174.979 176.000 0.132 0.000 1.074 158 Q CA -0.954 54.956 55.803 0.178 0.000 0.810 158 Q CB 1.624 30.502 28.738 0.233 0.000 1.342 158 Q HN 0.255 nan 8.270 nan 0.000 0.427 159 W N 3.085 124.432 121.300 0.078 0.000 2.351 159 W HA 0.496 5.157 4.660 0.001 0.000 0.311 159 W C -0.760 175.797 176.519 0.064 0.000 1.168 159 W CA -0.166 57.217 57.345 0.063 0.000 1.200 159 W CB 0.643 30.130 29.460 0.044 0.000 1.221 159 W HN 0.361 nan 8.180 nan 0.000 0.519 160 L N 4.491 125.848 121.223 0.222 0.000 2.342 160 L HA 0.640 4.981 4.340 0.002 0.000 0.271 160 L C -0.902 176.079 176.870 0.185 0.000 1.008 160 L CA -1.396 53.533 54.840 0.148 0.000 0.818 160 L CB 1.429 43.522 42.059 0.057 0.000 1.296 160 L HN 0.127 nan 8.230 nan 0.000 0.427 161 L N 3.671 124.986 121.223 0.153 0.000 2.377 161 L HA 0.584 4.925 4.340 0.002 0.000 0.270 161 L C -0.780 176.188 176.870 0.164 0.000 0.991 161 L CA 0.111 55.069 54.840 0.197 0.000 0.851 161 L CB 1.176 43.328 42.059 0.155 0.000 1.218 161 L HN 0.386 nan 8.230 nan 0.000 0.420 162 I N 4.418 125.134 120.570 0.243 0.000 2.441 162 I HA 0.377 4.548 4.170 0.002 0.000 0.295 162 I C -1.359 174.957 176.117 0.331 0.000 0.994 162 I CA -0.956 60.423 61.300 0.132 0.000 1.144 162 I CB 1.837 39.810 38.000 -0.046 0.000 1.314 162 I HN 0.506 nan 8.210 nan 0.000 0.445 163 Y N 5.986 126.299 120.300 0.021 0.000 2.442 163 Y HA 0.578 5.129 4.550 0.001 0.000 0.344 163 Y C -1.670 174.164 175.900 -0.110 0.000 0.976 163 Y CA -1.161 57.036 58.100 0.163 0.000 1.040 163 Y CB 1.586 40.155 38.460 0.182 0.000 1.228 163 Y HN 0.322 nan 8.280 nan 0.000 0.451 164 F N 4.164 123.618 119.950 -0.827 0.000 2.443 164 F HA 0.781 5.310 4.527 0.003 0.000 0.335 164 F C 0.691 175.862 175.800 -1.048 0.000 1.104 164 F CA 0.249 57.776 58.000 -0.789 0.000 1.013 164 F CB 1.965 40.638 39.000 -0.545 0.000 1.136 164 F HN 0.713 nan 8.300 nan 0.000 0.470 165 G N 2.020 110.514 108.800 -0.510 0.000 2.500 165 G HA2 0.535 4.496 3.960 0.002 0.000 0.299 165 G HA3 0.535 4.496 3.960 0.002 0.000 0.299 165 G C -2.019 172.955 174.900 0.123 0.000 1.242 165 G CA -0.776 44.206 45.100 -0.197 0.000 0.859 165 G HN 0.579 nan 8.290 nan 0.000 0.481 166 F N -1.451 118.598 119.950 0.165 0.000 2.601 166 F HA 0.621 5.149 4.527 0.002 0.000 0.309 166 F C 1.143 176.987 175.800 0.073 0.000 1.089 166 F CA -0.184 57.889 58.000 0.123 0.000 0.940 166 F CB 1.624 40.668 39.000 0.072 0.000 1.273 166 F HN 0.637 nan 8.300 nan 0.000 0.450 167 T N -3.071 111.426 114.554 -0.095 0.000 3.007 167 T HA -0.107 4.244 4.350 0.002 0.000 0.270 167 T C 0.809 175.269 174.700 -0.399 0.000 1.107 167 T CA 1.674 63.321 62.100 -0.756 0.000 1.118 167 T CB -0.795 67.654 68.868 -0.698 0.000 0.889 167 T HN 0.814 nan 8.240 nan 0.000 0.506 168 H N -0.483 118.553 119.070 -0.057 0.000 2.524 168 H HA 0.409 4.966 4.556 0.002 0.000 0.280 168 H C 0.496 175.863 175.328 0.065 0.000 1.018 168 H CA -0.743 55.351 56.048 0.076 0.000 1.165 168 H CB -0.536 29.319 29.762 0.156 0.000 1.411 168 H HN 0.405 nan 8.280 nan 0.000 0.569 169 C N 3.376 122.464 119.300 -0.353 0.000 2.464 169 C HA 0.124 4.585 4.460 0.002 0.000 0.370 169 C C -0.549 174.390 174.990 -0.085 0.000 1.267 169 C CA -1.738 57.022 59.018 -0.430 0.000 1.781 169 C CB 0.522 27.631 27.740 -1.052 0.000 2.431 169 C HN 0.438 nan 8.230 nan 0.000 0.556 170 P HA -0.084 nan 4.420 nan 0.000 0.215 170 P C 0.273 177.597 177.300 0.040 0.000 1.157 170 P CA 1.948 65.077 63.100 0.048 0.000 0.868 170 P CB 0.536 32.279 31.700 0.071 0.000 0.788 171 D N -1.702 118.722 120.400 0.039 0.000 2.871 171 D HA 0.007 4.648 4.640 0.002 0.000 0.291 171 D C 2.024 178.339 176.300 0.024 0.000 1.150 171 D CA 0.014 54.033 54.000 0.033 0.000 0.999 171 D CB -0.508 40.312 40.800 0.033 0.000 1.452 171 D HN -0.213 nan 8.370 nan 0.000 0.465 172 V N 1.014 120.951 119.914 0.037 0.000 2.231 172 V HA -0.337 3.784 4.120 0.002 0.000 0.248 172 V C 2.564 178.664 176.094 0.010 0.000 1.054 172 V CA 1.905 64.233 62.300 0.046 0.000 1.015 172 V CB -0.598 31.291 31.823 0.109 0.000 0.638 172 V HN 0.468 nan 8.190 nan 0.000 0.444 173 C N 1.211 120.531 119.300 0.033 0.000 2.413 173 C HA -0.098 4.363 4.460 0.002 0.000 0.277 173 C C 0.689 175.602 174.990 -0.128 0.000 1.228 173 C CA 1.967 60.989 59.018 0.007 0.000 1.731 173 C CB -1.756 25.996 27.740 0.020 0.000 2.042 173 C HN 0.466 nan 8.230 nan 0.000 0.468 174 P HA -0.125 nan 4.420 nan 0.000 0.214 174 P C 1.421 178.713 177.300 -0.012 0.000 1.163 174 P CA 1.781 64.931 63.100 0.084 0.000 0.883 174 P CB -0.222 31.584 31.700 0.177 0.000 0.788 175 E N -0.621 119.560 120.200 -0.030 0.000 2.085 175 E HA -0.216 4.135 4.350 0.002 0.000 0.194 175 E C 1.985 178.501 176.600 -0.140 0.000 0.994 175 E CA 0.971 57.339 56.400 -0.054 0.000 0.801 175 E CB -0.347 29.331 29.700 -0.037 0.000 0.743 175 E HN 0.287 nan 8.360 nan 0.000 0.453 176 E N 0.561 120.616 120.200 -0.241 0.000 2.106 176 E HA -0.113 4.238 4.350 0.002 0.000 0.192 176 E C 2.229 178.562 176.600 -0.446 0.000 0.984 176 E CA 0.604 56.773 56.400 -0.384 0.000 0.806 176 E CB -0.144 29.145 29.700 -0.685 0.000 0.750 176 E HN 0.321 nan 8.360 nan 0.000 0.458 177 L N 0.741 121.637 121.223 -0.546 0.000 2.201 177 L HA -0.133 4.209 4.340 0.002 0.000 0.212 177 L C 2.567 179.200 176.870 -0.395 0.000 1.105 177 L CA 0.976 55.439 54.840 -0.628 0.000 0.775 177 L CB -0.228 41.087 42.059 -1.240 0.000 0.913 177 L HN 0.180 nan 8.230 nan 0.000 0.440 178 E N 0.809 120.887 120.200 -0.204 0.000 2.047 178 E HA -0.186 4.165 4.350 0.002 0.000 0.191 178 E C 1.354 177.916 176.600 -0.065 0.000 0.987 178 E CA 0.564 56.961 56.400 -0.005 0.000 0.799 178 E CB 0.217 29.951 29.700 0.056 0.000 0.752 178 E HN 0.227 nan 8.360 nan 0.000 0.449 182 Q N 1.253 121.026 119.800 -0.044 0.000 2.135 182 Q HA -0.134 4.207 4.340 0.002 0.000 0.204 182 Q C 2.196 178.164 176.000 -0.053 0.000 0.981 182 Q CA 2.182 57.958 55.803 -0.045 0.000 0.856 182 Q CB 0.244 28.951 28.738 -0.051 0.000 0.902 182 Q HN 0.409 nan 8.270 nan 0.000 0.425 183 V N 0.309 120.183 119.914 -0.067 0.000 2.379 183 V HA -0.192 3.929 4.120 0.002 0.000 0.245 183 V C 2.315 178.375 176.094 -0.056 0.000 1.044 183 V CA 1.565 63.819 62.300 -0.077 0.000 1.036 183 V CB -0.590 31.165 31.823 -0.112 0.000 0.664 183 V HN 0.396 nan 8.190 nan 0.000 0.453 184 V N -1.642 118.250 119.914 -0.037 0.000 2.626 184 V HA -0.177 3.944 4.120 0.002 0.000 0.252 184 V C 1.924 178.006 176.094 -0.020 0.000 1.067 184 V CA 2.177 64.466 62.300 -0.018 0.000 1.081 184 V CB -0.788 31.037 31.823 0.003 0.000 0.686 184 V HN 0.459 nan 8.190 nan 0.000 0.468 185 D N 0.064 120.449 120.400 -0.024 0.000 2.234 185 D HA -0.052 4.589 4.640 0.002 0.000 0.205 185 D C 2.053 178.334 176.300 -0.031 0.000 0.962 185 D CA 1.338 55.324 54.000 -0.023 0.000 0.855 185 D CB 0.229 41.017 40.800 -0.021 0.000 0.951 185 D HN 0.617 nan 8.370 nan 0.000 0.500 186 E N 0.644 120.820 120.200 -0.040 0.000 2.015 186 E HA -0.108 4.243 4.350 0.002 0.000 0.191 186 E C 2.097 178.666 176.600 -0.051 0.000 0.991 186 E CA 0.668 57.040 56.400 -0.046 0.000 0.802 186 E CB -0.028 29.640 29.700 -0.054 0.000 0.759 186 E HN 0.031 nan 8.360 nan 0.000 0.447 187 I N 1.559 122.093 120.570 -0.059 0.000 2.286 187 I HA -0.224 3.947 4.170 0.002 0.000 0.248 187 I C 1.669 177.747 176.117 -0.065 0.000 1.115 187 I CA 1.366 62.620 61.300 -0.076 0.000 1.392 187 I CB -1.136 36.809 38.000 -0.092 0.000 1.065 187 I HN 0.185 nan 8.210 nan 0.000 0.418 188 D N 0.685 121.058 120.400 -0.044 0.000 2.144 188 D HA -0.134 4.507 4.640 0.002 0.000 0.199 188 D C 2.420 178.702 176.300 -0.031 0.000 0.984 188 D CA 1.618 55.600 54.000 -0.031 0.000 0.834 188 D CB 0.025 40.817 40.800 -0.014 0.000 0.955 188 D HN 0.383 nan 8.370 nan 0.000 0.465 189 S N 0.230 115.910 115.700 -0.033 0.000 2.356 189 S HA -0.132 4.339 4.470 0.002 0.000 0.223 189 S C 1.240 175.820 174.600 -0.034 0.000 1.032 189 S CA 0.275 58.457 58.200 -0.030 0.000 1.005 189 S CB -0.567 62.616 63.200 -0.029 0.000 0.867 189 S HN 0.214 nan 8.310 nan 0.000 0.449 190 I N 3.620 124.164 120.570 -0.044 0.000 2.691 190 I HA -0.006 4.165 4.170 0.002 0.000 0.288 190 I C 1.716 177.802 176.117 -0.052 0.000 1.143 190 I CA 0.113 61.384 61.300 -0.050 0.000 1.364 190 I CB 0.399 38.361 38.000 -0.063 0.000 1.435 190 I HN 0.463 nan 8.210 nan 0.000 0.551 191 T N 0.182 114.712 114.554 -0.040 0.000 2.915 191 T HA -0.147 4.204 4.350 0.002 0.000 0.269 191 T C 1.578 176.252 174.700 -0.043 0.000 1.071 191 T CA 1.455 63.533 62.100 -0.036 0.000 1.132 191 T CB -0.589 68.263 68.868 -0.026 0.000 0.878 191 T HN 0.686 nan 8.240 nan 0.000 0.479 192 T N 0.585 115.110 114.554 -0.048 0.000 3.215 192 T HA 0.376 4.727 4.350 0.002 0.000 0.254 192 T C 0.356 175.010 174.700 -0.077 0.000 1.149 192 T CA 0.049 62.118 62.100 -0.052 0.000 1.042 192 T CB -0.465 68.376 68.868 -0.046 0.000 0.966 192 T HN 0.347 nan 8.240 nan 0.000 0.534 193 L N 1.882 123.049 121.223 -0.094 0.000 2.408 193 L HA 0.474 4.815 4.340 0.002 0.000 0.268 193 L C -2.120 174.665 176.870 -0.141 0.000 0.986 193 L CA -2.700 52.051 54.840 -0.148 0.000 0.820 193 L CB 2.536 44.491 42.059 -0.173 0.000 1.303 193 L HN -0.123 nan 8.230 nan 0.000 0.411 194 P HA 0.020 nan 4.420 nan 0.000 0.286 194 P C -1.041 176.204 177.300 -0.092 0.000 1.278 194 P CA -0.199 62.837 63.100 -0.106 0.000 0.785 194 P CB 0.684 32.334 31.700 -0.085 0.000 1.269 195 D N -0.989 119.408 120.400 -0.006 0.000 2.432 195 D HA 0.440 5.081 4.640 0.002 0.000 0.258 195 D C -0.278 176.060 176.300 0.064 0.000 1.146 195 D CA -0.178 53.837 54.000 0.024 0.000 1.015 195 D CB 0.914 41.751 40.800 0.062 0.000 1.107 195 D HN 0.181 nan 8.370 nan 0.000 0.529 196 L N 0.892 122.158 121.223 0.072 0.000 2.406 196 L HA 0.193 4.534 4.340 0.002 0.000 0.270 196 L C -0.604 176.334 176.870 0.113 0.000 0.982 196 L CA -0.395 54.514 54.840 0.114 0.000 0.843 196 L CB 1.749 43.846 42.059 0.063 0.000 1.225 196 L HN 0.215 nan 8.230 nan 0.000 0.412 197 T N 5.515 120.154 114.554 0.143 0.000 2.727 197 T HA 0.263 4.614 4.350 0.002 0.000 0.295 197 T C -2.432 172.309 174.700 0.068 0.000 0.915 197 T CA -0.920 61.249 62.100 0.114 0.000 1.066 197 T CB 0.612 69.567 68.868 0.146 0.000 0.891 197 T HN 0.341 nan 8.240 nan 0.000 0.516 198 P HA 0.407 nan 4.420 nan 0.000 0.287 198 P C -1.000 176.314 177.300 0.024 0.000 1.281 198 P CA -0.465 62.662 63.100 0.045 0.000 0.781 198 P CB 0.944 32.669 31.700 0.042 0.000 0.903 199 L N 4.311 125.529 121.223 -0.008 0.000 2.385 199 L HA 0.518 4.859 4.340 0.002 0.000 0.273 199 L C -0.435 176.421 176.870 -0.024 0.000 0.990 199 L CA -0.987 53.813 54.840 -0.067 0.000 0.821 199 L CB 2.079 43.985 42.059 -0.255 0.000 1.279 199 L HN 0.305 nan 8.230 nan 0.000 0.412 200 F N 4.918 124.774 119.950 -0.157 0.000 2.427 200 F HA 0.602 5.130 4.527 0.001 0.000 0.348 200 F C -0.742 174.887 175.800 -0.285 0.000 1.125 200 F CA -0.661 57.244 58.000 -0.158 0.000 0.989 200 F CB 0.908 39.881 39.000 -0.045 0.000 1.165 200 F HN 0.203 nan 8.300 nan 0.000 0.442 201 I N 5.387 125.288 120.570 -1.114 0.000 2.330 201 I HA 0.187 4.358 4.170 0.002 0.000 0.289 201 I C 0.144 175.581 176.117 -1.134 0.000 1.001 201 I CA -0.724 59.901 61.300 -1.125 0.000 1.193 201 I CB 1.488 38.626 38.000 -1.437 0.000 1.345 201 I HN 0.585 nan 8.210 nan 0.000 0.461 202 S N 5.390 120.549 115.700 -0.903 0.000 2.531 202 S HA 0.212 4.683 4.470 0.002 0.000 0.279 202 S C 0.409 174.789 174.600 -0.365 0.000 1.305 202 S CA -0.223 57.619 58.200 -0.596 0.000 1.058 202 S CB 0.458 63.474 63.200 -0.306 0.000 0.899 202 S HN 0.511 nan 8.310 nan 0.000 0.493 203 I N 3.861 124.274 120.570 -0.262 0.000 3.914 203 I HA 0.412 4.584 4.170 0.002 0.000 0.333 203 I C -0.172 175.885 176.117 -0.101 0.000 1.449 203 I CA 0.082 61.217 61.300 -0.274 0.000 1.135 203 I CB 0.390 38.203 38.000 -0.312 0.000 1.073 203 I HN 0.612 nan 8.210 nan 0.000 0.401 204 D N 0.210 120.593 120.400 -0.028 0.000 2.735 204 D HA 0.262 4.903 4.640 0.002 0.000 0.291 204 D C -1.732 174.589 176.300 0.036 0.000 1.205 204 D CA -1.683 52.343 54.000 0.043 0.000 0.777 204 D CB 1.036 41.883 40.800 0.078 0.000 1.234 204 D HN 0.019 nan 8.370 nan 0.000 0.520 205 P HA -0.207 nan 4.420 nan 0.000 0.217 205 P C 1.333 178.652 177.300 0.031 0.000 1.148 205 P CA 0.908 64.013 63.100 0.007 0.000 0.828 205 P CB 0.575 32.272 31.700 -0.005 0.000 0.783 206 E N 0.149 120.378 120.200 0.048 0.000 2.070 206 E HA -0.220 4.131 4.350 0.002 0.000 0.197 206 E C 2.278 178.912 176.600 0.056 0.000 1.004 206 E CA 1.358 57.791 56.400 0.056 0.000 0.805 206 E CB -0.044 29.706 29.700 0.083 0.000 0.744 206 E HN 0.163 nan 8.360 nan 0.000 0.451 207 R N -0.161 120.372 120.500 0.054 0.000 2.103 207 R HA 0.034 4.375 4.340 0.002 0.000 0.212 207 R C -0.002 176.336 176.300 0.063 0.000 1.107 207 R CA 0.466 56.579 56.100 0.021 0.000 1.025 207 R CB 0.226 30.463 30.300 -0.105 0.000 0.929 207 R HN 0.086 nan 8.270 nan 0.000 0.456 208 D N 2.322 122.768 120.400 0.078 0.000 2.367 208 D HA 0.009 4.650 4.640 0.002 0.000 0.255 208 D C 0.153 176.494 176.300 0.067 0.000 1.300 208 D CA 0.513 54.566 54.000 0.090 0.000 0.959 208 D CB 0.785 41.636 40.800 0.084 0.000 1.064 208 D HN 0.213 nan 8.370 nan 0.000 0.509 209 T N -1.505 113.095 114.554 0.076 0.000 2.897 209 T HA 0.286 4.637 4.350 0.002 0.000 0.278 209 T C 1.399 176.149 174.700 0.084 0.000 0.981 209 T CA -0.855 61.285 62.100 0.067 0.000 0.973 209 T CB 1.793 70.698 68.868 0.063 0.000 1.092 209 T HN 0.050 nan 8.240 nan 0.000 0.543 210 K N 0.210 120.658 120.400 0.079 0.000 2.034 210 K HA -0.208 4.113 4.320 0.002 0.000 0.214 210 K C 2.275 178.950 176.600 0.125 0.000 1.051 210 K CA 2.013 58.360 56.287 0.101 0.000 0.931 210 K CB -0.212 32.335 32.500 0.078 0.000 0.715 210 K HN 0.785 nan 8.250 nan 0.000 0.446 211 E N 0.623 120.883 120.200 0.099 0.000 2.047 211 E HA -0.183 4.168 4.350 0.002 0.000 0.191 211 E C 2.061 178.724 176.600 0.103 0.000 0.987 211 E CA 0.988 57.446 56.400 0.097 0.000 0.799 211 E CB -0.046 29.699 29.700 0.074 0.000 0.752 211 E HN 0.304 nan 8.360 nan 0.000 0.449 212 A N 1.540 124.421 122.820 0.102 0.000 1.892 212 A HA -0.202 4.119 4.320 0.002 0.000 0.218 212 A C 2.210 179.874 177.584 0.133 0.000 1.188 212 A CA 1.622 53.725 52.037 0.110 0.000 0.631 212 A CB -0.751 18.317 19.000 0.114 0.000 0.822 212 A HN 0.359 nan 8.150 nan 0.000 0.447 213 I N -0.484 120.176 120.570 0.150 0.000 2.394 213 I HA -0.236 3.935 4.170 0.002 0.000 0.251 213 I C 2.881 179.086 176.117 0.148 0.000 1.136 213 I CA 0.832 62.250 61.300 0.198 0.000 1.425 213 I CB -0.310 37.826 38.000 0.227 0.000 1.079 213 I HN 0.383 nan 8.210 nan 0.000 0.425 214 A N 1.050 123.940 122.820 0.118 0.000 1.933 214 A HA -0.212 4.109 4.320 0.002 0.000 0.218 214 A C 1.988 179.576 177.584 0.007 0.000 1.175 214 A CA 1.921 53.975 52.037 0.029 0.000 0.628 214 A CB -0.859 18.234 19.000 0.155 0.000 0.814 214 A HN 0.515 nan 8.150 nan 0.000 0.444 215 N N -2.337 116.401 118.700 0.063 0.000 2.300 215 N HA -0.093 4.648 4.740 0.002 0.000 0.179 215 N C 1.690 177.230 175.510 0.049 0.000 1.016 215 N CA 1.130 54.205 53.050 0.042 0.000 0.876 215 N CB -0.204 38.313 38.487 0.051 0.000 0.979 215 N HN 0.611 nan 8.380 nan 0.000 0.432 216 Y N 2.012 122.292 120.300 -0.032 0.000 2.130 216 Y HA -0.143 4.408 4.550 0.002 0.000 0.287 216 Y C 2.263 178.182 175.900 0.032 0.000 1.124 216 Y CA 1.122 59.213 58.100 -0.014 0.000 1.118 216 Y CB -0.503 37.958 38.460 0.001 0.000 0.994 216 Y HN -0.234 nan 8.280 nan 0.000 0.497 217 V N 1.202 121.182 119.914 0.111 0.000 2.332 217 V HA -0.348 3.773 4.120 0.002 0.000 0.248 217 V C 2.379 178.450 176.094 -0.040 0.000 1.055 217 V CA 2.327 64.633 62.300 0.009 0.000 1.038 217 V CB -0.798 30.951 31.823 -0.124 0.000 0.651 217 V HN 0.379 nan 8.190 nan 0.000 0.450 218 K N -0.003 120.338 120.400 -0.099 0.000 2.228 218 K HA -0.313 4.008 4.320 0.002 0.000 0.205 218 K C 2.057 178.583 176.600 -0.124 0.000 1.045 218 K CA 2.133 58.367 56.287 -0.089 0.000 0.931 218 K CB -0.056 32.404 32.500 -0.067 0.000 0.727 218 K HN 0.482 nan 8.250 nan 0.000 0.458 219 E N -0.268 119.798 120.200 -0.224 0.000 2.158 219 E HA -0.078 4.273 4.350 0.002 0.000 0.191 219 E C 1.389 177.716 176.600 -0.455 0.000 0.982 219 E CA 1.178 57.345 56.400 -0.388 0.000 0.823 219 E CB -0.123 29.221 29.700 -0.594 0.000 0.766 219 E HN 0.359 nan 8.360 nan 0.000 0.468 220 F N -0.331 119.459 119.950 -0.267 0.000 2.335 220 F HA 0.250 4.777 4.527 0.001 0.000 0.296 220 F C 0.971 176.681 175.800 -0.150 0.000 1.091 220 F CA 0.797 58.659 58.000 -0.229 0.000 1.399 220 F CB 0.331 39.162 39.000 -0.281 0.000 1.067 220 F HN -0.081 nan 8.300 nan 0.000 0.520 221 S N -1.829 113.900 115.700 0.049 0.000 2.680 221 S HA 0.249 4.720 4.470 0.002 0.000 0.284 221 S C -2.539 172.072 174.600 0.019 0.000 1.055 221 S CA -0.945 57.268 58.200 0.021 0.000 0.849 221 S CB 0.836 64.057 63.200 0.035 0.000 1.068 221 S HN -0.230 nan 8.310 nan 0.000 0.453 222 P HA 0.097 nan 4.420 nan 0.000 0.221 222 P C 0.780 178.118 177.300 0.062 0.000 1.150 222 P CA 0.843 63.963 63.100 0.034 0.000 0.800 222 P CB 0.080 31.796 31.700 0.026 0.000 0.787 223 K N -0.785 119.649 120.400 0.056 0.000 2.155 223 K HA 0.020 4.341 4.320 0.002 0.000 0.203 223 K C 1.035 177.691 176.600 0.094 0.000 1.052 223 K CA 0.174 56.504 56.287 0.073 0.000 0.948 223 K CB -0.484 32.049 32.500 0.055 0.000 0.728 223 K HN 0.174 nan 8.250 nan 0.000 0.448 224 L N 2.589 123.857 121.223 0.076 0.000 2.559 224 L HA -0.027 4.314 4.340 0.002 0.000 0.282 224 L C -0.629 176.331 176.870 0.151 0.000 1.232 224 L CA 0.271 55.159 54.840 0.080 0.000 0.885 224 L CB 0.516 42.596 42.059 0.035 0.000 1.131 224 L HN -0.113 nan 8.230 nan 0.000 0.498 225 V N 4.188 124.218 119.914 0.194 0.000 2.531 225 V HA 0.514 4.635 4.120 0.002 0.000 0.301 225 V C 0.484 176.763 176.094 0.308 0.000 1.034 225 V CA -0.609 61.898 62.300 0.344 0.000 0.865 225 V CB 1.607 33.587 31.823 0.262 0.000 0.995 225 V HN 0.892 nan 8.190 nan 0.000 0.424 226 G N 4.251 113.347 108.800 0.493 0.000 2.371 226 G HA2 0.736 4.697 3.960 0.002 0.000 0.326 226 G HA3 0.736 4.697 3.960 0.002 0.000 0.326 226 G C -1.092 173.928 174.900 0.200 0.000 1.127 226 G CA -0.486 44.834 45.100 0.367 0.000 0.885 226 G HN 0.570 nan 8.290 nan 0.000 0.477 227 L N 1.255 122.449 121.223 -0.049 0.000 2.381 227 L HA 0.715 5.056 4.340 0.002 0.000 0.268 227 L C 0.097 176.849 176.870 -0.197 0.000 0.997 227 L CA -0.655 54.111 54.840 -0.122 0.000 0.818 227 L CB 2.735 44.654 42.059 -0.233 0.000 1.310 227 L HN 0.614 nan 8.230 nan 0.000 0.416 228 T N -0.140 114.345 114.554 -0.116 0.000 2.647 228 T HA 0.877 5.228 4.350 0.002 0.000 0.295 228 T C -0.411 174.248 174.700 -0.069 0.000 1.126 228 T CA -0.372 61.660 62.100 -0.113 0.000 1.040 228 T CB 2.233 71.069 68.868 -0.053 0.000 1.472 228 T HN 0.901 nan 8.240 nan 0.000 0.500 229 G N 0.396 109.166 108.800 -0.049 0.000 2.348 229 G HA2 0.519 4.480 3.960 0.002 0.000 0.296 229 G HA3 0.519 4.480 3.960 0.002 0.000 0.296 229 G C -0.480 174.413 174.900 -0.012 0.000 1.258 229 G CA 0.017 45.105 45.100 -0.019 0.000 0.868 229 G HN 1.036 nan 8.290 nan 0.000 0.488 230 T N -1.500 113.055 114.554 0.000 0.000 2.788 230 T HA 0.340 4.691 4.350 0.002 0.000 0.287 230 T C 1.478 176.180 174.700 0.004 0.000 1.007 230 T CA 0.140 62.243 62.100 0.005 0.000 1.005 230 T CB 1.463 70.338 68.868 0.012 0.000 1.012 230 T HN 0.653 nan 8.240 nan 0.000 0.530 231 R N 0.449 120.956 120.500 0.011 0.000 2.200 231 R HA -0.124 4.217 4.340 0.002 0.000 0.234 231 R C 1.474 177.792 176.300 0.029 0.000 1.127 231 R CA 1.701 57.814 56.100 0.021 0.000 0.989 231 R CB -0.520 29.792 30.300 0.020 0.000 0.869 231 R HN 0.818 nan 8.270 nan 0.000 0.459 232 E N -0.079 120.135 120.200 0.022 0.000 2.102 232 E HA -0.044 4.307 4.350 0.002 0.000 0.190 232 E C 1.832 178.450 176.600 0.029 0.000 0.971 232 E CA 0.978 57.394 56.400 0.027 0.000 0.821 232 E CB -0.064 29.650 29.700 0.023 0.000 0.777 232 E HN 0.450 nan 8.360 nan 0.000 0.460 233 E N 0.573 120.787 120.200 0.023 0.000 2.072 233 E HA -0.114 4.237 4.350 0.002 0.000 0.191 233 E C 2.014 178.615 176.600 0.002 0.000 0.985 233 E CA 1.107 57.525 56.400 0.030 0.000 0.801 233 E CB -0.028 29.692 29.700 0.032 0.000 0.750 233 E HN 0.036 nan 8.360 nan 0.000 0.452 234 V N 1.714 121.608 119.914 -0.034 0.000 2.515 234 V HA -0.235 3.886 4.120 0.002 0.000 0.250 234 V C 1.988 178.023 176.094 -0.098 0.000 1.058 234 V CA 2.065 64.304 62.300 -0.102 0.000 1.064 234 V CB -0.423 31.320 31.823 -0.134 0.000 0.675 234 V HN 0.251 nan 8.190 nan 0.000 0.461 235 D N -0.415 119.987 120.400 0.003 0.000 2.117 235 D HA -0.216 4.425 4.640 0.002 0.000 0.198 235 D C 2.149 178.479 176.300 0.050 0.000 0.982 235 D CA 1.238 55.285 54.000 0.079 0.000 0.828 235 D CB -0.060 40.809 40.800 0.114 0.000 0.967 235 D HN 0.375 nan 8.370 nan 0.000 0.464 236 Q N 0.211 120.040 119.800 0.048 0.000 2.124 236 Q HA -0.108 4.233 4.340 0.002 0.000 0.202 236 Q C 1.988 178.042 176.000 0.091 0.000 0.977 236 Q CA 1.943 57.789 55.803 0.071 0.000 0.850 236 Q CB -0.402 28.387 28.738 0.086 0.000 0.901 236 Q HN 0.333 nan 8.270 nan 0.000 0.429 237 V N 0.444 120.392 119.914 0.057 0.000 2.261 237 V HA -0.189 3.932 4.120 0.002 0.000 0.246 237 V C 2.414 178.514 176.094 0.012 0.000 1.047 237 V CA 1.808 64.145 62.300 0.062 0.000 1.015 237 V CB -1.974 29.790 31.823 -0.098 0.000 0.642 237 V HN 0.425 nan 8.190 nan 0.000 0.446 238 A N 0.609 123.346 122.820 -0.138 0.000 1.892 238 A HA -0.281 4.040 4.320 0.002 0.000 0.218 238 A C 2.451 179.978 177.584 -0.094 0.000 1.188 238 A CA 2.482 54.349 52.037 -0.283 0.000 0.631 238 A CB -0.617 18.218 19.000 -0.275 0.000 0.822 238 A HN 0.558 nan 8.150 nan 0.000 0.447 239 R N -0.811 119.697 120.500 0.014 0.000 2.075 239 R HA -0.038 4.303 4.340 0.002 0.000 0.232 239 R C 2.519 178.840 176.300 0.036 0.000 1.126 239 R CA 1.169 57.290 56.100 0.035 0.000 0.963 239 R CB -0.492 29.836 30.300 0.047 0.000 0.858 239 R HN 0.523 nan 8.270 nan 0.000 0.435 240 A N 0.219 123.091 122.820 0.086 0.000 1.933 240 A HA -0.166 4.155 4.320 0.002 0.000 0.218 240 A C 1.313 178.902 177.584 0.009 0.000 1.175 240 A CA 1.240 53.333 52.037 0.093 0.000 0.628 240 A CB -0.422 18.711 19.000 0.222 0.000 0.814 240 A HN 0.338 nan 8.150 nan 0.000 0.444 241 Y N -1.210 119.012 120.300 -0.129 0.000 2.468 241 Y HA 0.272 4.823 4.550 0.002 0.000 0.268 241 Y C 0.458 176.245 175.900 -0.188 0.000 1.177 241 Y CA -0.049 57.915 58.100 -0.227 0.000 1.265 241 Y CB -0.065 38.087 38.460 -0.513 0.000 1.103 241 Y HN 0.324 nan 8.280 nan 0.000 0.522 242 R N -0.177 120.311 120.500 -0.020 0.000 3.146 242 R HA -0.131 4.210 4.340 0.002 0.000 0.250 242 R C -1.247 175.058 176.300 0.008 0.000 0.912 242 R CA 0.184 56.286 56.100 0.005 0.000 0.633 242 R CB -2.151 28.161 30.300 0.020 0.000 1.180 242 R HN -0.046 nan 8.270 nan 0.000 0.464 243 V N 2.206 122.071 119.914 -0.082 0.000 2.370 243 V HA 0.159 4.280 4.120 0.002 0.000 0.279 243 V C -0.147 176.022 176.094 0.126 0.000 1.029 243 V CA -0.625 61.616 62.300 -0.099 0.000 0.870 243 V CB 1.101 32.575 31.823 -0.582 0.000 0.984 243 V HN 0.278 nan 8.190 nan 0.000 0.451 244 Y N 8.187 128.536 120.300 0.081 0.000 2.404 244 Y HA 0.560 5.111 4.550 0.002 0.000 0.344 244 Y C -0.485 175.545 175.900 0.218 0.000 0.995 244 Y CA -0.654 57.510 58.100 0.107 0.000 1.201 244 Y CB 0.472 38.961 38.460 0.048 0.000 1.151 244 Y HN 0.674 nan 8.280 nan 0.000 0.517 245 Y N 2.784 122.787 120.300 -0.495 0.000 2.457 245 Y HA 0.721 5.273 4.550 0.002 0.000 0.343 245 Y C -1.225 174.377 175.900 -0.497 0.000 0.994 245 Y CA -1.136 56.767 58.100 -0.329 0.000 1.031 245 Y CB 1.718 40.089 38.460 -0.149 0.000 1.246 245 Y HN 0.463 nan 8.280 nan 0.000 0.449 246 S N 5.032 120.494 115.700 -0.398 0.000 2.603 246 S HA 0.512 4.983 4.470 0.002 0.000 0.274 246 S C -3.220 171.288 174.600 -0.153 0.000 1.168 246 S CA -1.424 56.542 58.200 -0.389 0.000 0.963 246 S CB 1.719 64.688 63.200 -0.385 0.000 1.078 246 S HN 0.600 nan 8.310 nan 0.000 0.477 247 P HA 0.262 nan 4.420 nan 0.000 0.271 247 P C 0.464 177.716 177.300 -0.080 0.000 1.216 247 P CA 0.095 63.141 63.100 -0.091 0.000 0.771 247 P CB 0.465 32.056 31.700 -0.182 0.000 0.864 248 G N 3.714 112.514 108.800 -0.000 0.000 2.563 248 G HA2 0.404 4.365 3.960 0.002 0.000 0.283 248 G HA3 0.404 4.365 3.960 0.002 0.000 0.283 248 G C -2.229 172.660 174.900 -0.018 0.000 1.309 248 G CA -1.327 43.782 45.100 0.014 0.000 1.022 248 G HN 0.429 nan 8.290 nan 0.000 0.501 249 P HA 0.144 nan 4.420 nan 0.000 0.267 249 P C -0.530 176.781 177.300 0.018 0.000 1.209 249 P CA 0.042 63.136 63.100 -0.010 0.000 0.763 249 P CB 0.785 32.490 31.700 0.008 0.000 0.816 250 K N 2.694 123.073 120.400 -0.034 0.000 2.436 250 K HA 0.039 4.360 4.320 0.002 0.000 0.282 250 K C 0.368 176.997 176.600 0.048 0.000 1.044 250 K CA 0.147 56.439 56.287 0.010 0.000 1.028 250 K CB 0.142 32.603 32.500 -0.066 0.000 0.919 250 K HN 0.511 nan 8.250 nan 0.000 0.474 251 D N 2.307 122.763 120.400 0.093 0.000 2.294 251 D HA -0.005 4.636 4.640 0.002 0.000 0.250 251 D C -0.376 175.961 176.300 0.061 0.000 1.058 251 D CA -0.468 53.573 54.000 0.069 0.000 0.950 251 D CB 0.879 41.726 40.800 0.078 0.000 1.158 251 D HN 0.386 nan 8.370 nan 0.000 0.453 252 E N 0.866 121.092 120.200 0.044 0.000 2.481 252 E HA -0.072 4.279 4.350 0.002 0.000 0.263 252 E C -0.366 176.262 176.600 0.046 0.000 0.992 252 E CA 0.568 56.990 56.400 0.038 0.000 0.938 252 E CB 0.218 29.936 29.700 0.030 0.000 0.933 252 E HN 0.488 nan 8.360 nan 0.000 0.453 253 D N 2.810 123.236 120.400 0.043 0.000 3.044 253 D HA -0.157 4.485 4.640 0.002 0.000 0.206 253 D C -0.243 176.093 176.300 0.059 0.000 1.053 253 D CA 0.865 54.893 54.000 0.046 0.000 0.990 253 D CB -0.675 40.153 40.800 0.047 0.000 1.078 253 D HN 0.691 nan 8.370 nan 0.000 0.433 254 E N -0.339 119.902 120.200 0.068 0.000 3.313 254 E HA -0.252 4.100 4.350 0.002 0.000 0.283 254 E C 0.104 176.815 176.600 0.184 0.000 0.941 254 E CA 1.816 58.278 56.400 0.103 0.000 0.907 254 E CB -1.264 28.485 29.700 0.082 0.000 1.458 254 E HN 0.676 nan 8.360 nan 0.000 0.463 255 D N -0.486 119.988 120.400 0.124 0.000 2.339 255 D HA 0.369 5.010 4.640 0.002 0.000 0.245 255 D C 0.042 176.446 176.300 0.174 0.000 1.115 255 D CA 0.060 54.102 54.000 0.071 0.000 0.917 255 D CB 0.409 41.234 40.800 0.043 0.000 1.192 255 D HN 0.145 nan 8.370 nan 0.000 0.428 256 Y N 0.190 120.485 120.300 -0.009 0.000 2.750 256 Y HA 0.484 5.036 4.550 0.002 0.000 0.335 256 Y C -1.361 174.523 175.900 -0.026 0.000 1.252 256 Y CA -1.384 56.705 58.100 -0.020 0.000 1.064 256 Y CB 0.483 38.909 38.460 -0.057 0.000 1.321 256 Y HN 0.375 nan 8.280 nan 0.000 0.451 257 I N -0.490 120.123 120.570 0.072 0.000 2.892 257 I HA 0.889 5.060 4.170 0.002 0.000 0.306 257 I C -1.512 174.519 176.117 -0.143 0.000 1.078 257 I CA -1.488 59.749 61.300 -0.105 0.000 1.032 257 I CB 2.352 40.429 38.000 0.127 0.000 1.229 257 I HN 0.468 nan 8.210 nan 0.000 0.435 258 V N 2.978 122.542 119.914 -0.583 0.000 2.394 258 V HA 0.287 4.408 4.120 0.002 0.000 0.282 258 V C -0.612 175.500 176.094 0.030 0.000 1.031 258 V CA -0.486 61.652 62.300 -0.269 0.000 0.881 258 V CB 1.114 32.690 31.823 -0.412 0.000 0.982 258 V HN 0.669 nan 8.190 nan 0.000 0.451 259 D N 4.770 125.220 120.400 0.084 0.000 2.343 259 D HA 0.410 5.051 4.640 0.002 0.000 0.255 259 D C -0.210 176.247 176.300 0.263 0.000 1.187 259 D CA 0.333 54.426 54.000 0.155 0.000 0.875 259 D CB 0.826 41.729 40.800 0.172 0.000 1.136 259 D HN 0.933 nan 8.370 nan 0.000 0.469 260 H N -2.722 116.512 119.070 0.273 0.000 3.017 260 H HA 0.424 4.981 4.556 0.002 0.000 0.346 260 H C -0.740 174.763 175.328 0.292 0.000 1.286 260 H CA -1.091 55.138 56.048 0.302 0.000 1.120 260 H CB 0.486 30.400 29.762 0.254 0.000 1.860 260 H HN 0.086 nan 8.280 nan 0.000 0.542 261 T N 0.426 115.237 114.554 0.429 0.000 2.870 261 T HA 0.341 4.692 4.350 0.002 0.000 0.300 261 T C 0.388 175.318 174.700 0.384 0.000 0.989 261 T CA -0.561 61.709 62.100 0.284 0.000 1.139 261 T CB -0.085 68.922 68.868 0.232 0.000 0.920 261 T HN 0.506 nan 8.240 nan 0.000 0.537 262 I N 4.329 125.051 120.570 0.253 0.000 2.282 262 I HA 0.405 4.576 4.170 0.002 0.000 0.290 262 I C -0.058 176.257 176.117 0.330 0.000 1.090 262 I CA -0.295 61.233 61.300 0.380 0.000 1.231 262 I CB -0.316 37.851 38.000 0.279 0.000 1.434 262 I HN 0.601 nan 8.210 nan 0.000 0.487 266 L N 5.112 126.425 121.223 0.150 0.000 2.265 266 L HA 0.701 5.042 4.340 0.002 0.000 0.289 266 L C -1.313 175.510 176.870 -0.077 0.000 1.033 266 L CA -0.412 54.477 54.840 0.082 0.000 0.814 266 L CB 0.335 42.388 42.059 -0.011 0.000 1.203 266 L HN 0.462 nan 8.230 nan 0.000 0.423 267 I N 4.917 125.514 120.570 0.046 0.000 2.378 267 I HA 0.425 4.596 4.170 0.002 0.000 0.291 267 I C 0.970 176.966 176.117 -0.201 0.000 0.992 267 I CA -0.414 60.858 61.300 -0.046 0.000 1.154 267 I CB 1.090 39.150 38.000 0.100 0.000 1.315 267 I HN 0.686 nan 8.210 nan 0.000 0.448 268 G N 7.120 115.681 108.800 -0.399 0.000 2.684 268 G HA2 0.269 4.230 3.960 0.002 0.000 0.255 268 G HA3 0.269 4.230 3.960 0.002 0.000 0.255 268 G C -1.475 173.016 174.900 -0.681 0.000 1.219 268 G CA -0.644 43.950 45.100 -0.843 0.000 0.901 268 G HN 0.499 nan 8.290 nan 0.000 0.548 269 P HA -0.021 nan 4.420 nan 0.000 0.226 269 P C 0.510 177.701 177.300 -0.182 0.000 1.153 269 P CA 0.897 63.742 63.100 -0.426 0.000 0.777 269 P CB 0.424 31.898 31.700 -0.377 0.000 0.794 270 D N -0.601 119.692 120.400 -0.178 0.000 2.340 270 D HA 0.097 4.738 4.640 0.002 0.000 0.220 270 D C 1.529 177.789 176.300 -0.067 0.000 1.039 270 D CA 0.773 54.724 54.000 -0.081 0.000 0.866 270 D CB 0.012 40.776 40.800 -0.060 0.000 0.913 270 D HN 0.195 nan 8.370 nan 0.000 0.523 271 G N 1.774 110.524 108.800 -0.084 0.000 2.176 271 G HA2 -0.283 3.679 3.960 0.002 0.000 0.253 271 G HA3 -0.283 3.679 3.960 0.002 0.000 0.253 271 G C 0.108 174.992 174.900 -0.026 0.000 0.979 271 G CA 0.340 45.425 45.100 -0.026 0.000 0.641 271 G HN 0.381 nan 8.290 nan 0.000 0.530 272 E N 0.320 120.481 120.200 -0.064 0.000 2.319 272 E HA 0.648 4.999 4.350 0.002 0.000 0.268 272 E C 0.227 176.804 176.600 -0.040 0.000 1.050 272 E CA -1.312 55.068 56.400 -0.035 0.000 0.878 272 E CB 0.700 30.379 29.700 -0.035 0.000 1.066 272 E HN 0.384 nan 8.360 nan 0.000 0.406 273 F N 1.695 121.562 119.950 -0.139 0.000 2.545 273 F HA 0.168 4.697 4.527 0.002 0.000 0.348 273 F C 0.253 175.952 175.800 -0.169 0.000 1.163 273 F CA 0.384 58.285 58.000 -0.166 0.000 1.331 273 F CB 0.373 39.249 39.000 -0.207 0.000 1.138 273 F HN 0.475 nan 8.300 nan 0.000 0.602 274 L N 1.512 121.892 121.223 -1.406 0.000 3.048 274 L HA 0.282 4.623 4.340 0.002 0.000 0.278 274 L C -0.935 175.214 176.870 -1.202 0.000 1.057 274 L CA 0.040 54.304 54.840 -0.960 0.000 1.073 274 L CB 0.543 42.250 42.059 -0.587 0.000 1.802 274 L HN 0.534 nan 8.230 nan 0.000 0.562 275 D N -1.726 117.686 120.400 -1.647 0.000 2.683 275 D HA 0.301 4.942 4.640 0.002 0.000 0.246 275 D C -1.791 173.966 176.300 -0.906 0.000 1.238 275 D CA -0.275 53.079 54.000 -1.076 0.000 0.759 275 D CB 1.965 42.231 40.800 -0.889 0.000 1.349 275 D HN -0.192 nan 8.370 nan 0.000 0.426 276 Y N 0.475 120.474 120.300 -0.502 0.000 2.446 276 Y HA 0.613 5.164 4.550 0.002 0.000 0.338 276 Y C -0.289 175.213 175.900 -0.664 0.000 1.055 276 Y CA -0.933 56.938 58.100 -0.382 0.000 1.101 276 Y CB 1.693 40.111 38.460 -0.070 0.000 1.221 276 Y HN 0.126 nan 8.280 nan 0.000 0.460 277 F N 0.947 120.988 119.950 0.151 0.000 2.579 277 F HA 0.478 5.006 4.527 0.002 0.000 0.325 277 F C 0.501 176.344 175.800 0.071 0.000 1.162 277 F CA -1.213 56.845 58.000 0.097 0.000 0.946 277 F CB 1.308 40.356 39.000 0.080 0.000 1.211 277 F HN 0.515 nan 8.300 nan 0.000 0.447 278 G N 1.130 110.074 108.800 0.241 0.000 2.616 278 G HA2 0.162 4.123 3.960 0.002 0.000 0.268 278 G HA3 0.162 4.123 3.960 0.002 0.000 0.268 278 G C 0.561 175.547 174.900 0.144 0.000 1.213 278 G CA -0.332 44.859 45.100 0.151 0.000 0.926 278 G HN 0.699 nan 8.290 nan 0.000 0.523 279 Q N -0.538 119.330 119.800 0.112 0.000 2.364 279 Q HA -0.124 4.217 4.340 0.002 0.000 0.207 279 Q C 1.957 177.992 176.000 0.058 0.000 0.970 279 Q CA 1.577 57.431 55.803 0.085 0.000 0.888 279 Q CB -0.089 28.698 28.738 0.082 0.000 0.951 279 Q HN 0.731 nan 8.270 nan 0.000 0.469 280 N N -0.702 118.036 118.700 0.064 0.000 2.467 280 N HA -0.027 4.714 4.740 0.002 0.000 0.184 280 N C -0.338 175.202 175.510 0.049 0.000 1.106 280 N CA 0.198 53.278 53.050 0.049 0.000 0.892 280 N CB 0.242 38.758 38.487 0.048 0.000 0.969 280 N HN -0.131 nan 8.380 nan 0.000 0.454 281 K N 1.375 121.814 120.400 0.066 0.000 2.249 281 K HA 0.233 4.554 4.320 0.002 0.000 0.280 281 K C 0.177 176.778 176.600 0.002 0.000 1.033 281 K CA -0.175 56.144 56.287 0.054 0.000 0.946 281 K CB 1.260 33.823 32.500 0.104 0.000 1.005 281 K HN 0.264 nan 8.250 nan 0.000 0.469 282 R N 1.379 121.871 120.500 -0.014 0.000 2.532 282 R HA 0.147 4.488 4.340 0.002 0.000 0.272 282 R C 1.419 177.676 176.300 -0.071 0.000 1.032 282 R CA -0.666 55.413 56.100 -0.036 0.000 1.089 282 R CB 0.837 31.123 30.300 -0.023 0.000 1.098 282 R HN 0.546 nan 8.270 nan 0.000 0.526 283 K N 1.441 121.796 120.400 -0.076 0.000 2.144 283 K HA -0.210 4.111 4.320 0.002 0.000 0.209 283 K C 1.633 178.175 176.600 -0.098 0.000 1.047 283 K CA 2.219 58.448 56.287 -0.097 0.000 0.927 283 K CB -0.438 32.018 32.500 -0.074 0.000 0.716 283 K HN 0.832 nan 8.250 nan 0.000 0.454 284 G N 0.898 109.657 108.800 -0.067 0.000 2.404 284 G HA2 -0.234 3.727 3.960 0.002 0.000 0.215 284 G HA3 -0.234 3.727 3.960 0.002 0.000 0.215 284 G C 1.198 176.065 174.900 -0.056 0.000 1.174 284 G CA 0.778 45.844 45.100 -0.055 0.000 0.780 284 G HN 0.491 nan 8.290 nan 0.000 0.537 285 E N 0.169 120.340 120.200 -0.047 0.000 2.118 285 E HA -0.088 4.263 4.350 0.002 0.000 0.195 285 E C 2.452 179.010 176.600 -0.069 0.000 0.992 285 E CA 0.718 57.105 56.400 -0.022 0.000 0.804 285 E CB -0.154 29.553 29.700 0.012 0.000 0.741 285 E HN 0.515 nan 8.360 nan 0.000 0.458 286 I N 1.128 121.574 120.570 -0.207 0.000 2.233 286 I HA -0.209 3.962 4.170 0.002 0.000 0.243 286 I C 2.608 178.547 176.117 -0.296 0.000 1.093 286 I CA 0.852 61.856 61.300 -0.493 0.000 1.380 286 I CB -0.362 37.231 38.000 -0.677 0.000 1.067 286 I HN 0.065 nan 8.210 nan 0.000 0.413 287 A N 0.925 123.635 122.820 -0.183 0.000 1.908 287 A HA -0.174 4.147 4.320 0.002 0.000 0.218 287 A C 2.526 180.073 177.584 -0.062 0.000 1.181 287 A CA 2.020 53.989 52.037 -0.113 0.000 0.627 287 A CB -0.815 18.130 19.000 -0.091 0.000 0.818 287 A HN 0.442 nan 8.150 nan 0.000 0.445 288 A N -1.071 121.725 122.820 -0.040 0.000 1.898 288 A HA -0.049 4.272 4.320 0.002 0.000 0.216 288 A C 2.471 180.078 177.584 0.038 0.000 1.181 288 A CA 2.012 54.045 52.037 -0.007 0.000 0.620 288 A CB -0.975 18.024 19.000 -0.001 0.000 0.819 288 A HN 0.546 nan 8.150 nan 0.000 0.442 289 S N -0.289 115.464 115.700 0.088 0.000 2.359 289 S HA -0.148 4.323 4.470 0.002 0.000 0.224 289 S C 1.920 176.705 174.600 0.307 0.000 1.035 289 S CA 1.591 59.926 58.200 0.224 0.000 1.018 289 S CB -0.519 62.915 63.200 0.390 0.000 0.876 289 S HN 0.479 nan 8.310 nan 0.000 0.448 290 I N 1.500 122.204 120.570 0.224 0.000 2.179 290 I HA -0.166 4.005 4.170 0.002 0.000 0.242 290 I C 2.812 178.957 176.117 0.047 0.000 1.088 290 I CA 1.119 62.529 61.300 0.183 0.000 1.357 290 I CB -0.598 37.438 38.000 0.061 0.000 1.051 290 I HN 0.382 nan 8.210 nan 0.000 0.409 291 A N 0.358 123.167 122.820 -0.018 0.000 1.940 291 A HA -0.227 4.094 4.320 0.002 0.000 0.219 291 A C 2.355 179.913 177.584 -0.042 0.000 1.176 291 A CA 2.528 54.522 52.037 -0.073 0.000 0.631 291 A CB -1.110 17.853 19.000 -0.061 0.000 0.814 291 A HN 0.410 nan 8.150 nan 0.000 0.446 292 T N -0.478 114.077 114.554 0.002 0.000 2.867 292 T HA -0.044 4.307 4.350 0.002 0.000 0.268 292 T C 1.092 175.772 174.700 -0.033 0.000 1.057 292 T CA 0.771 62.854 62.100 -0.027 0.000 1.136 292 T CB -0.357 68.484 68.868 -0.044 0.000 0.874 292 T HN 0.569 nan 8.240 nan 0.000 0.466 296 P HA -0.063 nan 4.420 nan 0.000 0.202 296 P C -0.027 177.401 177.300 0.214 0.000 1.149 296 P CA 1.382 64.562 63.100 0.134 0.000 0.931 296 P CB 0.025 31.807 31.700 0.137 0.000 0.762 297 Y N 0.000 120.388 120.300 0.146 0.000 2.660 297 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 297 Y CA 0.000 58.206 58.100 0.176 0.000 1.940 297 Y CB 0.000 38.525 38.460 0.109 0.000 1.050 297 Y HN 0.000 nan 8.280 nan 0.000 0.758