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_A 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 3.711 3.960 -0.415 0.000 0.244 138 G C 0.000 174.956 174.900 0.093 0.000 0.946 138 G CA 0.000 45.015 45.100 -0.141 0.000 0.502 139 P HA 0.658 nan 4.420 nan 0.000 0.275 139 P C -0.880 176.539 177.300 0.199 0.000 1.227 139 P CA -0.247 62.886 63.100 0.055 0.000 0.781 139 P CB 0.976 32.677 31.700 0.001 0.000 0.906 140 F N -1.425 118.580 119.950 0.091 0.000 2.711 140 F HA 0.702 4.975 4.527 -0.423 0.000 0.313 140 F C -1.419 174.420 175.800 0.064 0.000 1.141 140 F CA -1.274 56.778 58.000 0.087 0.000 0.941 140 F CB 1.170 40.244 39.000 0.123 0.000 1.349 140 F HN 0.260 nan 8.300 nan 0.000 0.464 141 S N 2.020 117.968 115.700 0.413 0.000 2.775 141 S HA 0.808 5.029 4.470 -0.415 0.000 0.277 141 S C -1.450 173.323 174.600 0.288 0.000 1.156 141 S CA -0.416 57.936 58.200 0.253 0.000 1.081 141 S CB 0.218 63.484 63.200 0.109 0.000 1.054 141 S HN 0.743 nan 8.310 nan 0.000 0.482 142 L N 2.089 123.512 121.223 0.333 0.000 2.301 142 L HA 0.717 4.808 4.340 -0.415 0.000 0.249 142 L C -0.277 176.677 176.870 0.139 0.000 1.069 142 L CA -1.051 53.897 54.840 0.181 0.000 0.865 142 L CB 2.305 44.417 42.059 0.088 0.000 1.467 142 L HN 0.375 nan 8.230 nan 0.000 0.419 143 T N -0.137 114.467 114.554 0.085 0.000 2.829 143 T HA 0.463 4.563 4.350 -0.415 0.000 0.280 143 T C -0.134 174.615 174.700 0.081 0.000 0.999 143 T CA -0.537 61.608 62.100 0.074 0.000 0.983 143 T CB 1.727 70.626 68.868 0.052 0.000 0.968 143 T HN 0.767 nan 8.240 nan 0.000 0.446 144 T N -0.447 114.157 114.554 0.084 0.000 2.788 144 T HA 0.179 4.279 4.350 -0.415 0.000 0.280 144 T C 1.550 176.306 174.700 0.093 0.000 0.984 144 T CA -0.513 61.650 62.100 0.105 0.000 0.972 144 T CB 0.441 69.347 68.868 0.063 0.000 1.039 144 T HN 0.789 nan 8.240 nan 0.000 0.530 145 H N -0.688 118.428 119.070 0.077 0.000 2.545 145 H HA 0.021 4.328 4.556 -0.416 0.000 0.282 145 H C 1.040 176.407 175.328 0.066 0.000 1.020 145 H CA 1.209 57.303 56.048 0.078 0.000 1.243 145 H CB -1.108 28.716 29.762 0.103 0.000 1.377 145 H HN 0.649 nan 8.280 nan 0.000 0.581 146 T N -0.390 113.977 114.554 -0.310 0.000 3.107 146 T HA 0.278 4.379 4.350 -0.415 0.000 0.249 146 T C 1.589 176.246 174.700 -0.072 0.000 1.096 146 T CA 0.579 62.555 62.100 -0.206 0.000 1.012 146 T CB 0.090 68.802 68.868 -0.261 0.000 0.977 146 T HN 0.709 nan 8.240 nan 0.000 0.527 147 G N 1.898 110.680 108.800 -0.031 0.000 2.176 147 G HA2 -0.238 3.473 3.960 -0.415 0.000 0.253 147 G HA3 -0.238 3.473 3.960 -0.415 0.000 0.253 147 G C -0.098 174.800 174.900 -0.003 0.000 0.979 147 G CA 0.008 45.107 45.100 -0.001 0.000 0.641 147 G HN 0.582 nan 8.290 nan 0.000 0.530 148 E N 0.161 120.351 120.200 -0.016 0.000 2.331 148 E HA 0.537 4.638 4.350 -0.415 0.000 0.272 148 E C 0.485 177.094 176.600 0.015 0.000 1.036 148 E CA -0.822 55.573 56.400 -0.009 0.000 0.864 148 E CB 0.458 30.144 29.700 -0.022 0.000 1.035 148 E HN 0.353 nan 8.360 nan 0.000 0.408 149 R N 3.183 123.689 120.500 0.011 0.000 2.294 149 R HA 0.270 4.361 4.340 -0.415 0.000 0.319 149 R C -0.814 175.495 176.300 0.015 0.000 0.984 149 R CA -0.460 55.657 56.100 0.028 0.000 0.861 149 R CB 0.613 30.924 30.300 0.019 0.000 1.104 149 R HN 0.326 nan 8.270 nan 0.000 0.451 150 K N 2.332 122.774 120.400 0.069 0.000 2.435 150 K HA 0.399 4.470 4.320 -0.415 0.000 0.251 150 K C -0.848 175.802 176.600 0.083 0.000 0.954 150 K CA -0.797 55.508 56.287 0.031 0.000 0.820 150 K CB 2.378 34.923 32.500 0.075 0.000 1.292 150 K HN 0.842 nan 8.250 nan 0.000 0.436 151 T N -3.133 111.327 114.554 -0.157 0.000 2.887 151 T HA 0.189 4.290 4.350 -0.415 0.000 0.292 151 T C 0.882 175.123 174.700 -0.766 0.000 1.087 151 T CA -0.716 61.102 62.100 -0.471 0.000 1.009 151 T CB 1.220 69.912 68.868 -0.293 0.000 1.203 151 T HN 0.612 nan 8.240 nan 0.000 0.518 152 D N 0.564 120.221 120.400 -1.238 0.000 2.190 152 D HA -0.182 4.209 4.640 -0.415 0.000 0.200 152 D C 1.398 177.566 176.300 -0.221 0.000 0.992 152 D CA 0.987 54.586 54.000 -0.668 0.000 0.854 152 D CB -0.085 40.458 40.800 -0.428 0.000 0.936 152 D HN 0.386 nan 8.370 nan 0.000 0.462 153 K N 0.814 121.074 120.400 -0.234 0.000 2.097 153 K HA -0.099 3.972 4.320 -0.415 0.000 0.206 153 K C 1.686 178.204 176.600 -0.136 0.000 1.049 153 K CA 0.764 56.968 56.287 -0.138 0.000 0.933 153 K CB -0.390 32.034 32.500 -0.126 0.000 0.717 153 K HN 0.304 nan 8.250 nan 0.000 0.442 154 D N -0.097 120.166 120.400 -0.228 0.000 2.263 154 D HA -0.137 4.254 4.640 -0.415 0.000 0.208 154 D C 1.182 177.276 176.300 -0.343 0.000 0.971 154 D CA 1.006 54.817 54.000 -0.315 0.000 0.867 154 D CB 0.014 40.529 40.800 -0.476 0.000 0.929 154 D HN 0.357 nan 8.370 nan 0.000 0.492 155 Y N 0.199 120.495 120.300 -0.006 0.000 2.468 155 Y HA 0.213 4.516 4.550 -0.413 0.000 0.268 155 Y C 1.004 176.910 175.900 0.009 0.000 1.177 155 Y CA -0.655 57.465 58.100 0.032 0.000 1.265 155 Y CB 0.327 38.841 38.460 0.091 0.000 1.103 155 Y HN -0.207 nan 8.280 nan 0.000 0.522 156 L N 0.006 121.278 121.223 0.082 0.000 2.483 156 L HA 0.138 4.228 4.340 -0.415 0.000 0.276 156 L C 1.431 178.324 176.870 0.039 0.000 1.213 156 L CA 1.021 55.884 54.840 0.038 0.000 0.843 156 L CB 0.289 42.351 42.059 0.005 0.000 1.107 156 L HN 0.513 nan 8.230 nan 0.000 0.487 157 G N 1.614 110.421 108.800 0.013 0.000 2.143 157 G HA2 -0.264 3.447 3.960 -0.415 0.000 0.248 157 G HA3 -0.264 3.447 3.960 -0.415 0.000 0.248 157 G C -0.020 174.913 174.900 0.054 0.000 0.991 157 G CA 0.028 45.145 45.100 0.029 0.000 0.689 157 G HN 0.594 nan 8.290 nan 0.000 0.522 158 Q N -1.665 118.157 119.800 0.036 0.000 2.397 158 Q HA 0.556 4.647 4.340 -0.415 0.000 0.275 158 Q C -1.079 174.938 176.000 0.028 0.000 1.090 158 Q CA -1.021 54.849 55.803 0.112 0.000 0.809 158 Q CB 1.540 30.391 28.738 0.188 0.000 1.362 158 Q HN 0.260 nan 8.270 nan 0.000 0.431 159 W N 3.463 124.766 121.300 0.005 0.000 2.351 159 W HA 0.491 4.900 4.660 -0.418 0.000 0.311 159 W C -0.762 175.761 176.519 0.007 0.000 1.168 159 W CA -0.153 57.181 57.345 -0.019 0.000 1.200 159 W CB 0.595 30.026 29.460 -0.049 0.000 1.221 159 W HN 0.367 nan 8.180 nan 0.000 0.519 160 L N 4.476 125.812 121.223 0.187 0.000 2.333 160 L HA 0.653 4.744 4.340 -0.415 0.000 0.269 160 L C -0.949 176.025 176.870 0.173 0.000 1.010 160 L CA -1.449 53.465 54.840 0.124 0.000 0.818 160 L CB 1.410 43.495 42.059 0.042 0.000 1.306 160 L HN 0.089 nan 8.230 nan 0.000 0.430 161 L N 3.378 124.678 121.223 0.129 0.000 2.372 161 L HA 0.579 4.670 4.340 -0.415 0.000 0.273 161 L C -0.822 176.126 176.870 0.130 0.000 0.989 161 L CA -0.065 54.880 54.840 0.175 0.000 0.841 161 L CB 1.378 43.510 42.059 0.122 0.000 1.225 161 L HN 0.385 nan 8.230 nan 0.000 0.414 162 I N 4.909 125.602 120.570 0.204 0.000 2.406 162 I HA 0.297 4.217 4.170 -0.415 0.000 0.290 162 I C -1.391 174.859 176.117 0.221 0.000 0.999 162 I CA -0.893 60.448 61.300 0.069 0.000 1.124 162 I CB 1.740 39.652 38.000 -0.146 0.000 1.289 162 I HN 0.520 nan 8.210 nan 0.000 0.441 163 Y N 6.667 126.927 120.300 -0.067 0.000 2.393 163 Y HA 0.531 4.830 4.550 -0.417 0.000 0.341 163 Y C -1.380 174.429 175.900 -0.152 0.000 0.988 163 Y CA -1.000 57.142 58.100 0.070 0.000 1.078 163 Y CB 1.444 39.988 38.460 0.139 0.000 1.203 163 Y HN 0.305 nan 8.280 nan 0.000 0.453 164 F N 4.772 124.268 119.950 -0.757 0.000 2.388 164 F HA 0.687 4.961 4.527 -0.423 0.000 0.358 164 F C 0.622 175.866 175.800 -0.927 0.000 1.122 164 F CA 0.092 57.666 58.000 -0.709 0.000 1.056 164 F CB 1.416 40.114 39.000 -0.505 0.000 1.155 164 F HN 0.670 nan 8.300 nan 0.000 0.461 165 G N 2.565 111.155 108.800 -0.350 0.000 2.793 165 G HA2 0.693 4.404 3.960 -0.415 0.000 0.248 165 G HA3 0.693 4.404 3.960 -0.415 0.000 0.248 165 G C -1.737 173.334 174.900 0.284 0.000 1.198 165 G CA -0.711 44.382 45.100 -0.013 0.000 0.865 165 G HN 0.493 nan 8.290 nan 0.000 0.534 166 F N -1.866 118.217 119.950 0.222 0.000 2.665 166 F HA 0.527 4.803 4.527 -0.419 0.000 0.308 166 F C 1.083 176.914 175.800 0.051 0.000 1.112 166 F CA -0.232 57.858 58.000 0.150 0.000 0.972 166 F CB 1.242 40.272 39.000 0.050 0.000 1.295 166 F HN 0.651 nan 8.300 nan 0.000 0.440 167 T N -2.872 111.605 114.554 -0.129 0.000 2.881 167 T HA -0.187 3.914 4.350 -0.415 0.000 0.270 167 T C 0.971 175.307 174.700 -0.607 0.000 1.068 167 T CA 2.080 63.673 62.100 -0.845 0.000 1.131 167 T CB -0.820 67.564 68.868 -0.805 0.000 0.871 167 T HN 0.838 nan 8.240 nan 0.000 0.479 168 H N -0.375 118.603 119.070 -0.152 0.000 2.547 168 H HA 0.347 4.654 4.556 -0.416 0.000 0.266 168 H C 0.968 176.221 175.328 -0.125 0.000 0.988 168 H CA -0.298 55.721 56.048 -0.048 0.000 1.147 168 H CB -0.636 29.174 29.762 0.081 0.000 1.365 168 H HN 0.425 nan 8.280 nan 0.000 0.589 169 C N 4.137 123.104 119.300 -0.555 0.000 2.663 169 C HA 0.028 4.239 4.460 -0.415 0.000 0.398 169 C C -0.328 174.567 174.990 -0.157 0.000 1.356 169 C CA -1.590 57.078 59.018 -0.584 0.000 1.629 169 C CB 0.257 27.420 27.740 -0.962 0.000 2.402 169 C HN 0.466 nan 8.230 nan 0.000 0.598 170 P HA -0.087 nan 4.420 nan 0.000 0.214 170 P C 0.618 177.929 177.300 0.019 0.000 1.162 170 P CA 1.845 64.955 63.100 0.017 0.000 0.879 170 P CB 0.353 32.082 31.700 0.048 0.000 0.786 171 D N -1.086 119.328 120.400 0.023 0.000 2.995 171 D HA 0.013 4.404 4.640 -0.415 0.000 0.289 171 D C 2.266 178.578 176.300 0.020 0.000 1.116 171 D CA 0.349 54.364 54.000 0.024 0.000 0.994 171 D CB -0.746 40.072 40.800 0.030 0.000 1.209 171 D HN -0.142 nan 8.370 nan 0.000 0.458 172 V N 1.657 121.591 119.914 0.034 0.000 2.220 172 V HA -0.336 3.535 4.120 -0.415 0.000 0.250 172 V C 2.760 178.864 176.094 0.018 0.000 1.056 172 V CA 1.984 64.313 62.300 0.049 0.000 1.016 172 V CB -0.772 31.116 31.823 0.109 0.000 0.639 172 V HN 0.340 nan 8.190 nan 0.000 0.446 173 C N 1.104 120.421 119.300 0.029 0.000 2.393 173 C HA -0.107 4.103 4.460 -0.415 0.000 0.276 173 C C 0.644 175.550 174.990 -0.140 0.000 1.215 173 C CA 2.024 61.037 59.018 -0.008 0.000 1.743 173 C CB -1.787 25.946 27.740 -0.011 0.000 2.044 173 C HN 0.475 nan 8.230 nan 0.000 0.464 174 P HA -0.083 nan 4.420 nan 0.000 0.218 174 P C 1.400 178.682 177.300 -0.030 0.000 1.149 174 P CA 1.464 64.599 63.100 0.059 0.000 0.817 174 P CB -0.190 31.611 31.700 0.169 0.000 0.785 175 E N -0.436 119.730 120.200 -0.058 0.000 2.028 175 E HA -0.182 3.919 4.350 -0.415 0.000 0.191 175 E C 1.955 178.457 176.600 -0.164 0.000 0.988 175 E CA 0.880 57.236 56.400 -0.073 0.000 0.799 175 E CB -0.368 29.306 29.700 -0.042 0.000 0.755 175 E HN 0.264 nan 8.360 nan 0.000 0.447 176 E N 0.928 120.968 120.200 -0.266 0.000 2.058 176 E HA -0.174 3.927 4.350 -0.415 0.000 0.194 176 E C 2.312 178.621 176.600 -0.486 0.000 0.997 176 E CA 0.791 56.934 56.400 -0.427 0.000 0.801 176 E CB -0.331 28.895 29.700 -0.791 0.000 0.746 176 E HN 0.291 nan 8.360 nan 0.000 0.450 177 L N 0.821 121.681 121.223 -0.605 0.000 2.046 177 L HA -0.188 3.903 4.340 -0.415 0.000 0.208 177 L C 2.473 179.099 176.870 -0.406 0.000 1.077 177 L CA 1.210 55.650 54.840 -0.667 0.000 0.747 177 L CB -0.324 40.944 42.059 -1.317 0.000 0.896 177 L HN 0.139 nan 8.230 nan 0.000 0.432 178 E N -0.004 120.063 120.200 -0.222 0.000 2.077 178 E HA -0.199 3.902 4.350 -0.415 0.000 0.193 178 E C 1.225 177.774 176.600 -0.085 0.000 0.989 178 E CA 0.688 57.072 56.400 -0.028 0.000 0.800 178 E CB 0.093 29.815 29.700 0.036 0.000 0.746 178 E HN 0.292 nan 8.360 nan 0.000 0.452 182 Q N 1.059 120.822 119.800 -0.062 0.000 2.083 182 Q HA -0.027 4.064 4.340 -0.415 0.000 0.198 182 Q C 2.208 178.165 176.000 -0.071 0.000 0.969 182 Q CA 1.733 57.500 55.803 -0.060 0.000 0.838 182 Q CB 0.326 29.027 28.738 -0.061 0.000 0.900 182 Q HN 0.352 nan 8.270 nan 0.000 0.436 183 V N 1.055 120.915 119.914 -0.090 0.000 2.307 183 V HA -0.219 3.652 4.120 -0.415 0.000 0.245 183 V C 2.421 178.463 176.094 -0.086 0.000 1.045 183 V CA 1.768 64.004 62.300 -0.107 0.000 1.024 183 V CB -0.728 31.005 31.823 -0.149 0.000 0.651 183 V HN 0.405 nan 8.190 nan 0.000 0.449 184 V N -1.348 118.525 119.914 -0.068 0.000 2.515 184 V HA -0.204 3.667 4.120 -0.415 0.000 0.250 184 V C 2.042 178.110 176.094 -0.045 0.000 1.058 184 V CA 2.282 64.553 62.300 -0.048 0.000 1.064 184 V CB -0.850 30.957 31.823 -0.026 0.000 0.675 184 V HN 0.447 nan 8.190 nan 0.000 0.461 185 D N 0.363 120.737 120.400 -0.045 0.000 2.144 185 D HA -0.130 4.261 4.640 -0.415 0.000 0.200 185 D C 2.046 178.318 176.300 -0.045 0.000 0.978 185 D CA 1.818 55.794 54.000 -0.039 0.000 0.833 185 D CB -0.083 40.696 40.800 -0.036 0.000 0.961 185 D HN 0.710 nan 8.370 nan 0.000 0.470 186 E N 1.006 121.172 120.200 -0.056 0.000 2.005 186 E HA -0.138 3.963 4.350 -0.415 0.000 0.198 186 E C 2.160 178.721 176.600 -0.065 0.000 1.010 186 E CA 0.998 57.362 56.400 -0.060 0.000 0.825 186 E CB -0.483 29.175 29.700 -0.071 0.000 0.769 186 E HN 0.210 nan 8.360 nan 0.000 0.456 187 I N 0.963 121.485 120.570 -0.079 0.000 2.194 187 I HA -0.297 3.624 4.170 -0.415 0.000 0.246 187 I C 1.772 177.842 176.117 -0.079 0.000 1.093 187 I CA 1.570 62.814 61.300 -0.093 0.000 1.355 187 I CB -0.417 37.514 38.000 -0.116 0.000 1.046 187 I HN 0.205 nan 8.210 nan 0.000 0.413 188 D N 0.318 120.683 120.400 -0.058 0.000 2.144 188 D HA -0.144 4.247 4.640 -0.415 0.000 0.199 188 D C 2.378 178.656 176.300 -0.037 0.000 0.984 188 D CA 1.700 55.675 54.000 -0.041 0.000 0.834 188 D CB -0.187 40.598 40.800 -0.025 0.000 0.955 188 D HN 0.374 nan 8.370 nan 0.000 0.465 189 S N -0.178 115.499 115.700 -0.038 0.000 2.453 189 S HA -0.045 4.176 4.470 -0.415 0.000 0.231 189 S C 1.091 175.670 174.600 -0.036 0.000 1.005 189 S CA 0.018 58.199 58.200 -0.033 0.000 0.949 189 S CB -0.349 62.832 63.200 -0.032 0.000 0.774 189 S HN 0.165 nan 8.310 nan 0.000 0.510 190 I N 3.732 124.275 120.570 -0.046 0.000 2.347 190 I HA 0.066 3.987 4.170 -0.415 0.000 0.294 190 I C 1.887 177.977 176.117 -0.045 0.000 1.090 190 I CA -0.102 61.169 61.300 -0.048 0.000 1.314 190 I CB 0.953 38.916 38.000 -0.063 0.000 1.423 190 I HN 0.360 nan 8.210 nan 0.000 0.503 191 T N -0.014 114.521 114.554 -0.033 0.000 2.915 191 T HA -0.177 3.924 4.350 -0.415 0.000 0.269 191 T C 1.809 176.493 174.700 -0.028 0.000 1.071 191 T CA 1.554 63.638 62.100 -0.026 0.000 1.132 191 T CB -0.408 68.450 68.868 -0.017 0.000 0.878 191 T HN 0.710 nan 8.240 nan 0.000 0.479 192 T N -0.403 114.132 114.554 -0.033 0.000 3.035 192 T HA 0.274 4.374 4.350 -0.415 0.000 0.268 192 T C 0.595 175.266 174.700 -0.049 0.000 1.109 192 T CA 0.002 62.083 62.100 -0.031 0.000 1.119 192 T CB -0.525 68.326 68.868 -0.029 0.000 0.900 192 T HN 0.411 nan 8.240 nan 0.000 0.503 193 L N 2.355 123.533 121.223 -0.075 0.000 2.334 193 L HA 0.516 4.607 4.340 -0.415 0.000 0.273 193 L C -1.893 174.900 176.870 -0.129 0.000 1.013 193 L CA -2.936 51.827 54.840 -0.128 0.000 0.816 193 L CB 1.975 43.933 42.059 -0.168 0.000 1.278 193 L HN -0.007 nan 8.230 nan 0.000 0.431 194 P HA 0.026 nan 4.420 nan 0.000 0.281 194 P C -1.061 176.170 177.300 -0.115 0.000 1.274 194 P CA -0.310 62.721 63.100 -0.115 0.000 0.794 194 P CB 0.641 32.271 31.700 -0.116 0.000 1.201 195 D N -0.788 119.595 120.400 -0.029 0.000 2.388 195 D HA 0.397 4.788 4.640 -0.415 0.000 0.254 195 D C -0.312 176.003 176.300 0.024 0.000 1.111 195 D CA -0.142 53.856 54.000 -0.003 0.000 0.993 195 D CB 0.924 41.749 40.800 0.041 0.000 1.118 195 D HN 0.163 nan 8.370 nan 0.000 0.502 196 L N 0.919 122.160 121.223 0.030 0.000 2.376 196 L HA 0.241 4.332 4.340 -0.415 0.000 0.275 196 L C -0.653 176.260 176.870 0.073 0.000 0.987 196 L CA -0.368 54.515 54.840 0.072 0.000 0.828 196 L CB 1.816 43.887 42.059 0.019 0.000 1.249 196 L HN 0.227 nan 8.230 nan 0.000 0.409 197 T N 5.747 120.360 114.554 0.098 0.000 2.733 197 T HA 0.360 4.460 4.350 -0.415 0.000 0.294 197 T C -2.514 172.199 174.700 0.022 0.000 0.956 197 T CA -1.044 61.093 62.100 0.062 0.000 0.987 197 T CB 1.100 70.011 68.868 0.072 0.000 0.920 197 T HN 0.373 nan 8.240 nan 0.000 0.470 198 P HA 0.433 nan 4.420 nan 0.000 0.297 198 P C -0.969 176.318 177.300 -0.021 0.000 1.331 198 P CA -0.507 62.593 63.100 -0.001 0.000 0.803 198 P CB 0.928 32.626 31.700 -0.004 0.000 0.929 199 L N 4.399 125.589 121.223 -0.055 0.000 2.334 199 L HA 0.561 4.652 4.340 -0.415 0.000 0.276 199 L C -0.231 176.615 176.870 -0.041 0.000 1.014 199 L CA -1.040 53.740 54.840 -0.101 0.000 0.815 199 L CB 1.674 43.571 42.059 -0.270 0.000 1.268 199 L HN 0.304 nan 8.230 nan 0.000 0.428 200 F N 4.332 124.171 119.950 -0.185 0.000 2.445 200 F HA 0.574 4.851 4.527 -0.416 0.000 0.348 200 F C -0.834 174.808 175.800 -0.263 0.000 1.125 200 F CA -0.674 57.224 58.000 -0.171 0.000 0.983 200 F CB 0.835 39.789 39.000 -0.077 0.000 1.198 200 F HN 0.172 nan 8.300 nan 0.000 0.436 201 I N 4.977 124.911 120.570 -1.061 0.000 2.339 201 I HA 0.235 4.156 4.170 -0.415 0.000 0.290 201 I C 0.046 175.502 176.117 -1.102 0.000 0.994 201 I CA -0.728 59.952 61.300 -1.034 0.000 1.191 201 I CB 1.697 38.983 38.000 -1.190 0.000 1.343 201 I HN 0.593 nan 8.210 nan 0.000 0.458 202 S N 6.908 122.089 115.700 -0.864 0.000 2.513 202 S HA 0.398 4.619 4.470 -0.415 0.000 0.276 202 S C 0.625 175.024 174.600 -0.334 0.000 1.254 202 S CA -0.697 57.156 58.200 -0.579 0.000 1.053 202 S CB 0.526 63.542 63.200 -0.306 0.000 0.958 202 S HN 0.571 nan 8.310 nan 0.000 0.491 203 I N 1.199 121.600 120.570 -0.282 0.000 3.889 203 I HA 0.489 4.410 4.170 -0.415 0.000 0.332 203 I C 0.027 175.995 176.117 -0.248 0.000 1.493 203 I CA -0.187 60.881 61.300 -0.387 0.000 1.158 203 I CB 0.040 37.634 38.000 -0.676 0.000 1.117 203 I HN 0.419 nan 8.210 nan 0.000 0.411 204 D N 2.494 122.834 120.400 -0.099 0.000 2.861 204 D HA 0.240 4.630 4.640 -0.415 0.000 0.357 204 D C -1.268 175.046 176.300 0.024 0.000 1.250 204 D CA -2.076 51.916 54.000 -0.013 0.000 0.802 204 D CB 0.849 41.655 40.800 0.010 0.000 1.141 204 D HN 0.079 nan 8.370 nan 0.000 0.489 205 P HA -0.200 nan 4.420 nan 0.000 0.220 205 P C 1.223 178.544 177.300 0.035 0.000 1.144 205 P CA 0.832 63.936 63.100 0.006 0.000 0.800 205 P CB 0.445 32.138 31.700 -0.011 0.000 0.772 206 E N 0.162 120.393 120.200 0.052 0.000 2.150 206 E HA -0.147 3.954 4.350 -0.415 0.000 0.193 206 E C 1.951 178.599 176.600 0.079 0.000 0.985 206 E CA 0.806 57.244 56.400 0.063 0.000 0.814 206 E CB 0.049 29.794 29.700 0.074 0.000 0.752 206 E HN 0.186 nan 8.360 nan 0.000 0.466 207 R N -0.477 120.078 120.500 0.091 0.000 2.469 207 R HA 0.094 4.185 4.340 -0.415 0.000 0.250 207 R C -0.487 175.890 176.300 0.129 0.000 0.909 207 R CA -0.031 56.120 56.100 0.085 0.000 1.050 207 R CB 0.779 31.078 30.300 -0.002 0.000 1.256 207 R HN -0.028 nan 8.270 nan 0.000 0.550 208 D N 1.761 122.227 120.400 0.110 0.000 2.493 208 D HA 0.066 4.457 4.640 -0.415 0.000 0.235 208 D C -0.058 176.287 176.300 0.074 0.000 1.117 208 D CA 0.110 54.172 54.000 0.103 0.000 0.930 208 D CB 1.334 42.192 40.800 0.098 0.000 1.010 208 D HN 0.078 nan 8.370 nan 0.000 0.514 209 T N -1.970 112.632 114.554 0.080 0.000 2.847 209 T HA 0.152 4.253 4.350 -0.415 0.000 0.279 209 T C 1.374 176.124 174.700 0.084 0.000 0.984 209 T CA -0.797 61.345 62.100 0.071 0.000 0.988 209 T CB 1.961 70.869 68.868 0.068 0.000 1.040 209 T HN 0.123 nan 8.240 nan 0.000 0.528 210 K N 0.648 121.096 120.400 0.080 0.000 2.074 210 K HA -0.203 3.867 4.320 -0.415 0.000 0.209 210 K C 1.977 178.653 176.600 0.126 0.000 1.048 210 K CA 2.020 58.370 56.287 0.103 0.000 0.926 210 K CB -0.184 32.364 32.500 0.081 0.000 0.713 210 K HN 0.815 nan 8.250 nan 0.000 0.444 211 E N 0.322 120.582 120.200 0.100 0.000 2.112 211 E HA -0.114 3.987 4.350 -0.415 0.000 0.190 211 E C 1.987 178.650 176.600 0.104 0.000 0.979 211 E CA 1.044 57.504 56.400 0.101 0.000 0.814 211 E CB -0.519 29.227 29.700 0.076 0.000 0.762 211 E HN 0.347 nan 8.360 nan 0.000 0.460 212 A N 2.051 124.929 122.820 0.096 0.000 1.902 212 A HA -0.091 3.980 4.320 -0.415 0.000 0.217 212 A C 2.437 180.090 177.584 0.115 0.000 1.181 212 A CA 1.364 53.454 52.037 0.089 0.000 0.623 212 A CB -0.766 18.283 19.000 0.082 0.000 0.818 212 A HN 0.214 nan 8.150 nan 0.000 0.443 213 I N -0.286 120.368 120.570 0.140 0.000 2.286 213 I HA -0.274 3.647 4.170 -0.415 0.000 0.248 213 I C 2.923 179.133 176.117 0.154 0.000 1.115 213 I CA 0.996 62.414 61.300 0.196 0.000 1.392 213 I CB -0.347 37.782 38.000 0.215 0.000 1.065 213 I HN 0.370 nan 8.210 nan 0.000 0.418 214 A N 0.920 123.833 122.820 0.154 0.000 1.972 214 A HA -0.227 3.844 4.320 -0.415 0.000 0.219 214 A C 1.963 179.599 177.584 0.086 0.000 1.169 214 A CA 2.084 54.208 52.037 0.145 0.000 0.635 214 A CB -0.921 18.251 19.000 0.287 0.000 0.810 214 A HN 0.539 nan 8.150 nan 0.000 0.446 215 N N -2.361 116.400 118.700 0.100 0.000 2.250 215 N HA -0.081 4.410 4.740 -0.415 0.000 0.181 215 N C 1.697 177.250 175.510 0.073 0.000 1.017 215 N CA 1.123 54.215 53.050 0.071 0.000 0.866 215 N CB -0.238 38.289 38.487 0.066 0.000 0.985 215 N HN 0.584 nan 8.380 nan 0.000 0.429 216 Y N 1.820 122.102 120.300 -0.031 0.000 2.163 216 Y HA -0.116 4.183 4.550 -0.417 0.000 0.288 216 Y C 2.104 178.020 175.900 0.027 0.000 1.136 216 Y CA 1.032 59.117 58.100 -0.025 0.000 1.147 216 Y CB -0.365 38.080 38.460 -0.025 0.000 0.987 216 Y HN -0.202 nan 8.280 nan 0.000 0.509 217 V N 0.863 120.796 119.914 0.032 0.000 2.490 217 V HA -0.281 3.590 4.120 -0.415 0.000 0.250 217 V C 2.348 178.410 176.094 -0.053 0.000 1.061 217 V CA 2.133 64.395 62.300 -0.063 0.000 1.064 217 V CB -0.645 31.055 31.823 -0.205 0.000 0.670 217 V HN 0.326 nan 8.190 nan 0.000 0.461 218 K N 0.106 120.456 120.400 -0.083 0.000 2.209 218 K HA -0.181 3.890 4.320 -0.415 0.000 0.204 218 K C 1.860 178.373 176.600 -0.145 0.000 1.048 218 K CA 1.146 57.389 56.287 -0.072 0.000 0.940 218 K CB 0.033 32.510 32.500 -0.038 0.000 0.729 218 K HN 0.418 nan 8.250 nan 0.000 0.451 219 E N -0.417 119.614 120.200 -0.282 0.000 2.478 219 E HA -0.116 3.985 4.350 -0.415 0.000 0.198 219 E C 1.147 177.331 176.600 -0.694 0.000 1.046 219 E CA 0.778 56.872 56.400 -0.510 0.000 0.870 219 E CB 0.007 29.284 29.700 -0.706 0.000 0.818 219 E HN 0.389 nan 8.360 nan 0.000 0.527 220 F N -0.506 119.283 119.950 -0.268 0.000 2.653 220 F HA 0.232 4.513 4.527 -0.410 0.000 0.288 220 F C 0.847 176.552 175.800 -0.160 0.000 1.121 220 F CA -0.091 57.767 58.000 -0.237 0.000 1.384 220 F CB 0.794 39.614 39.000 -0.300 0.000 1.115 220 F HN -0.253 nan 8.300 nan 0.000 0.599 221 S N -1.024 114.700 115.700 0.039 0.000 2.709 221 S HA 0.201 4.422 4.470 -0.415 0.000 0.305 221 S C -2.628 171.982 174.600 0.017 0.000 0.974 221 S CA -0.844 57.364 58.200 0.014 0.000 0.837 221 S CB 0.658 63.871 63.200 0.021 0.000 1.032 221 S HN -0.182 nan 8.310 nan 0.000 0.461 222 P HA 0.064 nan 4.420 nan 0.000 0.228 222 P C 0.630 177.965 177.300 0.057 0.000 1.151 222 P CA 0.817 63.939 63.100 0.036 0.000 0.770 222 P CB 0.056 31.771 31.700 0.026 0.000 0.786 223 K N -1.232 119.195 120.400 0.045 0.000 2.314 223 K HA 0.103 4.174 4.320 -0.415 0.000 0.198 223 K C 0.889 177.528 176.600 0.066 0.000 1.045 223 K CA -0.049 56.271 56.287 0.055 0.000 0.988 223 K CB -0.067 32.454 32.500 0.036 0.000 0.783 223 K HN 0.175 nan 8.250 nan 0.000 0.484 224 L N 2.625 123.875 121.223 0.046 0.000 2.455 224 L HA 0.054 4.145 4.340 -0.415 0.000 0.272 224 L C -0.622 176.298 176.870 0.083 0.000 1.174 224 L CA 0.064 54.924 54.840 0.034 0.000 0.869 224 L CB 0.732 42.780 42.059 -0.019 0.000 1.130 224 L HN -0.134 nan 8.230 nan 0.000 0.474 225 V N 4.331 124.315 119.914 0.116 0.000 2.459 225 V HA 0.506 4.377 4.120 -0.415 0.000 0.295 225 V C 0.616 176.821 176.094 0.185 0.000 1.029 225 V CA -0.581 61.858 62.300 0.232 0.000 0.874 225 V CB 1.604 33.568 31.823 0.235 0.000 0.985 225 V HN 0.898 nan 8.190 nan 0.000 0.438 226 G N 4.480 113.427 108.800 0.245 0.000 2.367 226 G HA2 0.719 4.430 3.960 -0.415 0.000 0.314 226 G HA3 0.719 4.430 3.960 -0.415 0.000 0.314 226 G C -1.094 173.901 174.900 0.159 0.000 1.130 226 G CA -0.462 44.768 45.100 0.216 0.000 0.864 226 G HN 0.570 nan 8.290 nan 0.000 0.486 227 L N 1.064 122.257 121.223 -0.050 0.000 2.401 227 L HA 0.730 4.821 4.340 -0.415 0.000 0.266 227 L C 0.170 176.939 176.870 -0.167 0.000 0.991 227 L CA -0.753 54.034 54.840 -0.088 0.000 0.818 227 L CB 2.808 44.758 42.059 -0.182 0.000 1.321 227 L HN 0.766 nan 8.230 nan 0.000 0.413 228 T N -1.016 113.488 114.554 -0.084 0.000 2.645 228 T HA 0.921 5.022 4.350 -0.415 0.000 0.300 228 T C -0.336 174.341 174.700 -0.038 0.000 1.210 228 T CA -0.324 61.725 62.100 -0.085 0.000 1.034 228 T CB 2.174 71.021 68.868 -0.034 0.000 1.537 228 T HN 0.928 nan 8.240 nan 0.000 0.492 229 G N 0.218 109.002 108.800 -0.027 0.000 2.364 229 G HA2 0.532 4.242 3.960 -0.415 0.000 0.286 229 G HA3 0.532 4.242 3.960 -0.415 0.000 0.286 229 G C -0.590 174.310 174.900 -0.001 0.000 1.241 229 G CA -0.028 45.072 45.100 -0.001 0.000 0.887 229 G HN 1.202 nan 8.290 nan 0.000 0.484 230 T N -1.205 113.354 114.554 0.009 0.000 2.816 230 T HA 0.418 4.519 4.350 -0.415 0.000 0.282 230 T C 1.519 176.223 174.700 0.006 0.000 0.993 230 T CA 0.059 62.165 62.100 0.010 0.000 0.994 230 T CB 1.556 70.433 68.868 0.015 0.000 1.025 230 T HN 0.663 nan 8.240 nan 0.000 0.529 231 R N 0.713 121.219 120.500 0.010 0.000 2.096 231 R HA -0.158 3.933 4.340 -0.415 0.000 0.240 231 R C 2.232 178.547 176.300 0.025 0.000 1.139 231 R CA 1.977 58.087 56.100 0.018 0.000 0.952 231 R CB -0.517 29.793 30.300 0.017 0.000 0.854 231 R HN 0.697 nan 8.270 nan 0.000 0.436 232 E N 0.989 121.202 120.200 0.021 0.000 2.072 232 E HA -0.150 3.951 4.350 -0.415 0.000 0.191 232 E C 1.840 178.459 176.600 0.032 0.000 0.985 232 E CA 1.241 57.656 56.400 0.025 0.000 0.801 232 E CB -0.140 29.572 29.700 0.020 0.000 0.750 232 E HN 0.438 nan 8.360 nan 0.000 0.452 233 E N 0.304 120.522 120.200 0.030 0.000 2.150 233 E HA -0.113 3.988 4.350 -0.415 0.000 0.193 233 E C 1.994 178.612 176.600 0.029 0.000 0.985 233 E CA 1.006 57.432 56.400 0.044 0.000 0.814 233 E CB 0.043 29.771 29.700 0.047 0.000 0.752 233 E HN 0.079 nan 8.360 nan 0.000 0.466 234 V N 1.287 121.198 119.914 -0.004 0.000 2.453 234 V HA -0.199 3.672 4.120 -0.415 0.000 0.247 234 V C 1.889 177.961 176.094 -0.035 0.000 1.048 234 V CA 1.893 64.160 62.300 -0.054 0.000 1.049 234 V CB -0.330 31.431 31.823 -0.103 0.000 0.672 234 V HN 0.188 nan 8.190 nan 0.000 0.457 235 D N -0.520 119.900 120.400 0.033 0.000 2.219 235 D HA -0.208 4.183 4.640 -0.415 0.000 0.205 235 D C 2.224 178.557 176.300 0.055 0.000 0.970 235 D CA 1.200 55.253 54.000 0.087 0.000 0.851 235 D CB -0.002 40.848 40.800 0.083 0.000 0.943 235 D HN 0.514 nan 8.370 nan 0.000 0.488 236 Q N -0.096 119.735 119.800 0.051 0.000 2.046 236 Q HA -0.127 3.964 4.340 -0.415 0.000 0.200 236 Q C 2.008 178.064 176.000 0.094 0.000 0.975 236 Q CA 1.527 57.370 55.803 0.068 0.000 0.836 236 Q CB 0.105 28.894 28.738 0.085 0.000 0.896 236 Q HN 0.229 nan 8.270 nan 0.000 0.428 237 V N 1.490 121.467 119.914 0.104 0.000 2.295 237 V HA -0.234 3.637 4.120 -0.415 0.000 0.246 237 V C 2.578 178.713 176.094 0.069 0.000 1.049 237 V CA 1.706 64.103 62.300 0.162 0.000 1.024 237 V CB -1.488 30.380 31.823 0.074 0.000 0.648 237 V HN 0.496 nan 8.190 nan 0.000 0.447 238 A N 0.361 123.119 122.820 -0.103 0.000 1.892 238 A HA -0.278 3.793 4.320 -0.415 0.000 0.218 238 A C 2.434 179.942 177.584 -0.126 0.000 1.188 238 A CA 2.282 54.152 52.037 -0.278 0.000 0.631 238 A CB -0.546 18.385 19.000 -0.115 0.000 0.822 238 A HN 0.534 nan 8.150 nan 0.000 0.447 239 R N -0.823 119.663 120.500 -0.023 0.000 2.075 239 R HA -0.035 4.056 4.340 -0.415 0.000 0.232 239 R C 2.497 178.777 176.300 -0.034 0.000 1.126 239 R CA 1.138 57.227 56.100 -0.019 0.000 0.963 239 R CB -0.498 29.802 30.300 -0.001 0.000 0.858 239 R HN 0.511 nan 8.270 nan 0.000 0.435 240 A N 0.184 123.009 122.820 0.008 0.000 2.024 240 A HA -0.164 3.906 4.320 -0.415 0.000 0.220 240 A C 1.059 178.507 177.584 -0.226 0.000 1.164 240 A CA 1.249 53.251 52.037 -0.058 0.000 0.643 240 A CB -0.329 18.695 19.000 0.039 0.000 0.806 240 A HN 0.371 nan 8.150 nan 0.000 0.451 241 Y N -1.447 118.720 120.300 -0.221 0.000 2.555 241 Y HA 0.324 4.623 4.550 -0.419 0.000 0.259 241 Y C 0.459 176.173 175.900 -0.310 0.000 1.179 241 Y CA -0.536 57.356 58.100 -0.347 0.000 1.230 241 Y CB 0.083 38.197 38.460 -0.576 0.000 1.146 241 Y HN 0.229 nan 8.280 nan 0.000 0.526 242 R N 0.550 120.984 120.500 -0.111 0.000 3.092 242 R HA -0.140 3.950 4.340 -0.415 0.000 0.245 242 R C -1.217 175.058 176.300 -0.042 0.000 0.881 242 R CA 0.287 56.341 56.100 -0.077 0.000 0.614 242 R CB -1.737 28.506 30.300 -0.095 0.000 1.128 242 R HN -0.010 nan 8.270 nan 0.000 0.483 243 V N 2.814 122.668 119.914 -0.101 0.000 2.328 243 V HA 0.122 3.993 4.120 -0.415 0.000 0.278 243 V C -0.009 176.128 176.094 0.071 0.000 1.021 243 V CA -0.717 61.524 62.300 -0.098 0.000 0.838 243 V CB 0.920 32.416 31.823 -0.545 0.000 0.999 243 V HN 0.265 nan 8.190 nan 0.000 0.447 244 Y N 7.855 128.183 120.300 0.046 0.000 2.377 244 Y HA 0.542 4.839 4.550 -0.423 0.000 0.330 244 Y C -0.458 175.556 175.900 0.190 0.000 1.108 244 Y CA -0.501 57.636 58.100 0.062 0.000 1.308 244 Y CB 0.553 39.026 38.460 0.021 0.000 1.216 244 Y HN 0.684 nan 8.280 nan 0.000 0.518 245 Y N 2.449 122.263 120.300 -0.811 0.000 2.521 245 Y HA 0.599 4.896 4.550 -0.421 0.000 0.332 245 Y C -1.658 173.861 175.900 -0.636 0.000 1.121 245 Y CA -1.079 56.683 58.100 -0.564 0.000 1.037 245 Y CB 1.196 39.513 38.460 -0.239 0.000 1.330 245 Y HN 0.566 nan 8.280 nan 0.000 0.452 246 S N 5.024 120.459 115.700 -0.443 0.000 2.626 246 S HA 0.525 4.746 4.470 -0.415 0.000 0.275 246 S C -3.251 171.279 174.600 -0.116 0.000 1.175 246 S CA -1.260 56.724 58.200 -0.360 0.000 0.982 246 S CB 1.666 64.662 63.200 -0.339 0.000 1.093 246 S HN 0.614 nan 8.310 nan 0.000 0.472 247 P HA 0.238 nan 4.420 nan 0.000 0.268 247 P C 0.571 177.835 177.300 -0.060 0.000 1.204 247 P CA 0.127 63.191 63.100 -0.059 0.000 0.768 247 P CB 0.370 31.977 31.700 -0.155 0.000 0.842 248 G N 4.186 113.004 108.800 0.029 0.000 2.553 248 G HA2 0.360 4.071 3.960 -0.415 0.000 0.278 248 G HA3 0.360 4.071 3.960 -0.415 0.000 0.278 248 G C -2.167 172.730 174.900 -0.005 0.000 1.349 248 G CA -1.148 43.973 45.100 0.036 0.000 1.037 248 G HN 0.438 nan 8.290 nan 0.000 0.508 249 P HA 0.186 nan 4.420 nan 0.000 0.276 249 P C -0.681 176.639 177.300 0.034 0.000 1.253 249 P CA -0.262 62.837 63.100 -0.002 0.000 0.766 249 P CB 1.080 32.788 31.700 0.013 0.000 0.845 250 K N 4.101 124.491 120.400 -0.017 0.000 2.294 250 K HA 0.038 4.108 4.320 -0.415 0.000 0.288 250 K C 0.660 177.292 176.600 0.053 0.000 1.072 250 K CA -0.343 55.969 56.287 0.040 0.000 0.960 250 K CB -0.122 32.341 32.500 -0.061 0.000 1.043 250 K HN 0.412 nan 8.250 nan 0.000 0.455 251 D N 2.715 123.164 120.400 0.081 0.000 2.289 251 D HA -0.033 4.357 4.640 -0.415 0.000 0.266 251 D C -0.181 176.149 176.300 0.050 0.000 1.243 251 D CA 0.024 54.057 54.000 0.056 0.000 1.019 251 D CB 0.236 41.072 40.800 0.060 0.000 1.126 251 D HN 0.562 nan 8.370 nan 0.000 0.541 252 E N -1.080 119.144 120.200 0.041 0.000 2.416 252 E HA 0.058 4.159 4.350 -0.415 0.000 0.254 252 E C -0.167 176.457 176.600 0.041 0.000 1.241 252 E CA -0.016 56.405 56.400 0.034 0.000 0.969 252 E CB 0.136 29.853 29.700 0.028 0.000 0.999 252 E HN 0.377 nan 8.360 nan 0.000 0.481 253 D N 0.497 120.918 120.400 0.035 0.000 3.077 253 D HA -0.195 4.196 4.640 -0.415 0.000 0.217 253 D C -0.414 175.911 176.300 0.042 0.000 1.162 253 D CA 1.047 55.069 54.000 0.035 0.000 0.943 253 D CB -0.813 40.009 40.800 0.036 0.000 1.122 253 D HN 0.601 nan 8.370 nan 0.000 0.413 254 E N -0.309 119.922 120.200 0.053 0.000 2.494 254 E HA -0.233 3.868 4.350 -0.415 0.000 0.249 254 E C -0.250 176.427 176.600 0.129 0.000 1.184 254 E CA 1.465 57.912 56.400 0.079 0.000 0.727 254 E CB -1.322 28.413 29.700 0.059 0.000 1.281 254 E HN 0.619 nan 8.360 nan 0.000 0.405 255 D N -1.195 119.271 120.400 0.111 0.000 2.326 255 D HA 0.641 5.032 4.640 -0.415 0.000 0.251 255 D C -0.106 176.310 176.300 0.194 0.000 1.023 255 D CA -0.253 53.785 54.000 0.062 0.000 0.966 255 D CB 0.801 41.608 40.800 0.012 0.000 1.156 255 D HN 0.150 nan 8.370 nan 0.000 0.494 256 Y N -1.127 119.169 120.300 -0.008 0.000 2.774 256 Y HA 0.445 4.744 4.550 -0.417 0.000 0.346 256 Y C -1.748 174.173 175.900 0.035 0.000 1.222 256 Y CA -1.397 56.704 58.100 0.003 0.000 1.088 256 Y CB 0.492 38.929 38.460 -0.039 0.000 1.354 256 Y HN 0.302 nan 8.280 nan 0.000 0.455 257 I N 0.197 120.856 120.570 0.149 0.000 2.569 257 I HA 0.844 4.765 4.170 -0.415 0.000 0.296 257 I C -1.235 174.878 176.117 -0.006 0.000 1.028 257 I CA -1.436 59.926 61.300 0.104 0.000 1.082 257 I CB 2.065 40.228 38.000 0.272 0.000 1.264 257 I HN 0.469 nan 8.210 nan 0.000 0.429 258 V N 3.908 123.515 119.914 -0.511 0.000 2.465 258 V HA 0.253 4.124 4.120 -0.415 0.000 0.279 258 V C -0.265 175.868 176.094 0.065 0.000 1.045 258 V CA -0.358 61.751 62.300 -0.318 0.000 0.938 258 V CB 1.149 32.577 31.823 -0.658 0.000 0.986 258 V HN 0.689 nan 8.190 nan 0.000 0.467 259 D N 5.035 125.515 120.400 0.133 0.000 2.249 259 D HA 0.437 4.828 4.640 -0.415 0.000 0.246 259 D C -0.284 176.172 176.300 0.260 0.000 1.114 259 D CA 0.102 54.221 54.000 0.197 0.000 0.854 259 D CB 1.033 41.940 40.800 0.178 0.000 1.132 259 D HN 0.855 nan 8.370 nan 0.000 0.461 260 H N -1.612 117.601 119.070 0.239 0.000 3.017 260 H HA 0.308 4.612 4.556 -0.420 0.000 0.346 260 H C -0.712 174.781 175.328 0.274 0.000 1.286 260 H CA -0.836 55.360 56.048 0.246 0.000 1.120 260 H CB 0.673 30.545 29.762 0.183 0.000 1.860 260 H HN 0.183 nan 8.280 nan 0.000 0.542 261 T N 0.297 115.040 114.554 0.316 0.000 2.888 261 T HA 0.345 4.446 4.350 -0.415 0.000 0.301 261 T C 0.849 175.690 174.700 0.235 0.000 1.001 261 T CA -0.600 61.622 62.100 0.204 0.000 1.147 261 T CB -0.111 68.878 68.868 0.203 0.000 0.931 261 T HN 0.432 nan 8.240 nan 0.000 0.541 262 I N 4.226 124.893 120.570 0.161 0.000 2.243 262 I HA 0.335 4.256 4.170 -0.415 0.000 0.297 262 I C 0.130 176.428 176.117 0.302 0.000 1.161 262 I CA -0.118 61.353 61.300 0.285 0.000 1.298 262 I CB -0.557 37.577 38.000 0.223 0.000 1.475 262 I HN 0.553 nan 8.210 nan 0.000 0.561 266 L N 5.341 126.785 121.223 0.368 0.000 2.264 266 L HA 0.650 4.741 4.340 -0.415 0.000 0.287 266 L C -1.262 175.684 176.870 0.126 0.000 1.039 266 L CA -0.408 54.594 54.840 0.270 0.000 0.829 266 L CB 0.061 42.271 42.059 0.253 0.000 1.211 266 L HN 0.444 nan 8.230 nan 0.000 0.427 267 I N 4.715 125.389 120.570 0.174 0.000 2.359 267 I HA 0.440 4.361 4.170 -0.415 0.000 0.294 267 I C 1.071 177.101 176.117 -0.144 0.000 0.987 267 I CA -0.352 60.996 61.300 0.081 0.000 1.225 267 I CB 0.969 39.083 38.000 0.191 0.000 1.366 267 I HN 0.669 nan 8.210 nan 0.000 0.466 268 G N 6.701 115.295 108.800 -0.342 0.000 2.599 268 G HA2 0.343 4.054 3.960 -0.415 0.000 0.264 268 G HA3 0.343 4.054 3.960 -0.415 0.000 0.264 268 G C -1.552 172.920 174.900 -0.714 0.000 1.200 268 G CA -0.797 43.785 45.100 -0.863 0.000 0.896 268 G HN 0.507 nan 8.290 nan 0.000 0.536 269 P HA -0.040 nan 4.420 nan 0.000 0.230 269 P C 0.533 177.720 177.300 -0.188 0.000 1.158 269 P CA 0.882 63.675 63.100 -0.511 0.000 0.769 269 P CB 0.481 31.859 31.700 -0.537 0.000 0.807 270 D N -0.900 119.419 120.400 -0.135 0.000 2.346 270 D HA 0.087 4.478 4.640 -0.415 0.000 0.206 270 D C 1.602 177.887 176.300 -0.024 0.000 1.001 270 D CA 1.041 55.027 54.000 -0.023 0.000 0.871 270 D CB 0.313 41.134 40.800 0.036 0.000 0.943 270 D HN 0.193 nan 8.370 nan 0.000 0.518 271 G N 1.371 110.143 108.800 -0.047 0.000 2.184 271 G HA2 -0.217 3.494 3.960 -0.415 0.000 0.206 271 G HA3 -0.217 3.494 3.960 -0.415 0.000 0.206 271 G C -0.087 174.825 174.900 0.020 0.000 0.995 271 G CA 0.140 45.242 45.100 0.004 0.000 0.651 271 G HN 0.353 nan 8.290 nan 0.000 0.511 272 E N 0.334 120.535 120.200 0.002 0.000 2.277 272 E HA 0.650 4.751 4.350 -0.415 0.000 0.274 272 E C -0.071 176.578 176.600 0.082 0.000 1.022 272 E CA -1.632 54.794 56.400 0.045 0.000 0.853 272 E CB 0.793 30.518 29.700 0.043 0.000 1.086 272 E HN 0.315 nan 8.360 nan 0.000 0.397 273 F N 2.535 122.475 119.950 -0.017 0.000 2.571 273 F HA 0.078 4.668 4.527 0.105 0.000 0.384 273 F C 0.079 175.891 175.800 0.020 0.000 1.058 273 F CA 0.200 58.219 58.000 0.031 0.000 1.200 273 F CB 0.237 39.258 39.000 0.034 0.000 1.077 273 F HN 0.537 nan 8.300 nan 0.000 0.558 274 L N 3.268 124.141 121.223 -0.583 0.000 2.500 274 L HA 0.276 4.367 4.340 -0.415 0.000 0.219 274 L C -0.072 176.301 176.870 -0.827 0.000 1.057 274 L CA 0.220 54.708 54.840 -0.588 0.000 0.854 274 L CB 0.108 41.858 42.059 -0.516 0.000 1.078 274 L HN 0.554 nan 8.230 nan 0.000 0.480 275 D N -1.919 117.829 120.400 -1.087 0.000 2.807 275 D HA 0.231 4.622 4.640 -0.415 0.000 0.279 275 D C -1.878 173.998 176.300 -0.707 0.000 1.247 275 D CA -0.305 53.187 54.000 -0.847 0.000 0.749 275 D CB 1.722 42.184 40.800 -0.564 0.000 1.264 275 D HN -0.100 nan 8.370 nan 0.000 0.421 276 Y N -0.730 119.142 120.300 -0.714 0.000 2.553 276 Y HA 0.802 5.080 4.550 -0.453 0.000 0.347 276 Y C -1.692 173.676 175.900 -0.887 0.000 1.019 276 Y CA -1.137 56.639 58.100 -0.540 0.000 1.032 276 Y CB 1.151 39.572 38.460 -0.065 0.000 1.284 276 Y HN 0.122 nan 8.280 nan 0.000 0.466 277 F N 1.347 121.334 119.950 0.062 0.000 2.547 277 F HA 0.758 5.068 4.527 -0.361 0.000 0.316 277 F C 0.627 176.498 175.800 0.118 0.000 1.121 277 F CA -1.091 56.918 58.000 0.015 0.000 0.911 277 F CB 2.199 41.204 39.000 0.008 0.000 1.179 277 F HN 0.924 nan 8.300 nan 0.000 0.443 278 G N 0.605 109.562 108.800 0.261 0.000 2.562 278 G HA2 0.221 3.932 3.960 -0.415 0.000 0.275 278 G HA3 0.221 3.932 3.960 -0.415 0.000 0.275 278 G C 0.477 175.484 174.900 0.178 0.000 1.196 278 G CA -0.425 44.807 45.100 0.220 0.000 0.908 278 G HN 0.792 nan 8.290 nan 0.000 0.524 279 Q N -0.263 119.626 119.800 0.150 0.000 2.170 279 Q HA -0.179 3.912 4.340 -0.415 0.000 0.203 279 Q C 1.981 178.027 176.000 0.077 0.000 0.976 279 Q CA 1.970 57.838 55.803 0.109 0.000 0.858 279 Q CB -0.230 28.571 28.738 0.104 0.000 0.907 279 Q HN 0.751 nan 8.270 nan 0.000 0.433 280 N N -0.436 118.312 118.700 0.080 0.000 2.521 280 N HA -0.041 4.450 4.740 -0.415 0.000 0.188 280 N C -0.309 175.233 175.510 0.054 0.000 1.146 280 N CA 0.272 53.358 53.050 0.059 0.000 0.893 280 N CB 0.231 38.754 38.487 0.060 0.000 0.975 280 N HN -0.081 nan 8.380 nan 0.000 0.451 281 K N 1.340 121.781 120.400 0.069 0.000 2.174 281 K HA 0.251 4.321 4.320 -0.415 0.000 0.275 281 K C 0.132 176.741 176.600 0.014 0.000 1.015 281 K CA -0.304 56.018 56.287 0.058 0.000 0.933 281 K CB 1.283 33.850 32.500 0.112 0.000 1.025 281 K HN 0.304 nan 8.250 nan 0.000 0.463 282 R N 1.394 121.891 120.500 -0.006 0.000 2.532 282 R HA 0.186 4.277 4.340 -0.415 0.000 0.272 282 R C 1.337 177.598 176.300 -0.065 0.000 1.032 282 R CA -0.734 55.349 56.100 -0.030 0.000 1.089 282 R CB 0.915 31.201 30.300 -0.024 0.000 1.098 282 R HN 0.561 nan 8.270 nan 0.000 0.526 283 K N 1.501 121.857 120.400 -0.073 0.000 2.020 283 K HA -0.193 3.877 4.320 -0.415 0.000 0.212 283 K C 1.812 178.348 176.600 -0.106 0.000 1.050 283 K CA 2.207 58.433 56.287 -0.100 0.000 0.929 283 K CB -0.634 31.818 32.500 -0.081 0.000 0.714 283 K HN 0.827 nan 8.250 nan 0.000 0.443 284 G N 0.869 109.623 108.800 -0.076 0.000 2.442 284 G HA2 -0.254 3.457 3.960 -0.415 0.000 0.219 284 G HA3 -0.254 3.457 3.960 -0.415 0.000 0.219 284 G C 1.211 176.068 174.900 -0.071 0.000 1.141 284 G CA 0.936 45.996 45.100 -0.068 0.000 0.763 284 G HN 0.513 nan 8.290 nan 0.000 0.554 285 E N 0.029 120.191 120.200 -0.063 0.000 2.046 285 E HA -0.027 4.074 4.350 -0.415 0.000 0.190 285 E C 2.548 179.097 176.600 -0.084 0.000 0.982 285 E CA 0.563 56.937 56.400 -0.043 0.000 0.800 285 E CB -0.139 29.557 29.700 -0.007 0.000 0.756 285 E HN 0.474 nan 8.360 nan 0.000 0.449 286 I N 1.434 121.887 120.570 -0.195 0.000 2.208 286 I HA -0.278 3.643 4.170 -0.415 0.000 0.245 286 I C 2.601 178.490 176.117 -0.380 0.000 1.097 286 I CA 0.966 61.962 61.300 -0.507 0.000 1.363 286 I CB -0.374 37.206 38.000 -0.699 0.000 1.051 286 I HN 0.074 nan 8.210 nan 0.000 0.413 287 A N 0.877 123.559 122.820 -0.231 0.000 1.877 287 A HA -0.161 3.910 4.320 -0.415 0.000 0.216 287 A C 2.580 180.100 177.584 -0.106 0.000 1.186 287 A CA 1.921 53.860 52.037 -0.163 0.000 0.620 287 A CB -0.903 18.022 19.000 -0.125 0.000 0.822 287 A HN 0.422 nan 8.150 nan 0.000 0.443 288 A N -0.824 121.950 122.820 -0.077 0.000 1.877 288 A HA -0.133 3.938 4.320 -0.415 0.000 0.216 288 A C 2.493 180.064 177.584 -0.021 0.000 1.186 288 A CA 2.268 54.276 52.037 -0.048 0.000 0.620 288 A CB -1.100 17.878 19.000 -0.037 0.000 0.822 288 A HN 0.593 nan 8.150 nan 0.000 0.443 289 S N -0.462 115.249 115.700 0.019 0.000 2.374 289 S HA -0.156 4.065 4.470 -0.415 0.000 0.227 289 S C 1.887 176.599 174.600 0.188 0.000 1.037 289 S CA 1.622 59.895 58.200 0.121 0.000 1.024 289 S CB -0.535 62.863 63.200 0.330 0.000 0.861 289 S HN 0.489 nan 8.310 nan 0.000 0.456 290 I N 1.234 121.883 120.570 0.131 0.000 2.252 290 I HA -0.113 3.808 4.170 -0.415 0.000 0.245 290 I C 2.782 178.901 176.117 0.003 0.000 1.102 290 I CA 1.040 62.424 61.300 0.141 0.000 1.385 290 I CB -0.552 37.448 38.000 -0.000 0.000 1.064 290 I HN 0.377 nan 8.210 nan 0.000 0.414 291 A N 0.326 123.108 122.820 -0.063 0.000 1.933 291 A HA -0.192 3.879 4.320 -0.415 0.000 0.218 291 A C 2.346 179.892 177.584 -0.063 0.000 1.175 291 A CA 2.263 54.237 52.037 -0.104 0.000 0.628 291 A CB -1.035 17.912 19.000 -0.090 0.000 0.814 291 A HN 0.359 nan 8.150 nan 0.000 0.444 292 T N -0.176 114.349 114.554 -0.050 0.000 2.759 292 T HA -0.087 4.014 4.350 -0.415 0.000 0.269 292 T C 1.061 175.718 174.700 -0.072 0.000 1.042 292 T CA 1.085 63.134 62.100 -0.084 0.000 1.140 292 T CB -0.397 68.385 68.868 -0.145 0.000 0.864 292 T HN 0.573 nan 8.240 nan 0.000 0.455 296 P HA 0.098 nan 4.420 nan 0.000 0.249 296 P C 0.135 177.548 177.300 0.190 0.000 1.229 296 P CA 0.022 63.196 63.100 0.124 0.000 0.788 296 P CB 0.089 31.844 31.700 0.091 0.000 1.072 297 Y N 0.000 120.393 120.300 0.154 0.000 2.660 297 Y HA 0.000 4.297 4.550 -0.421 0.000 0.201 297 Y CA 0.000 58.225 58.100 0.208 0.000 1.940 297 Y CB 0.000 38.691 38.460 0.385 0.000 1.050 297 Y HN 0.000 nan 8.280 nan 0.000 0.758