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 1kd7_1_M DATA FIRST_RESID 142 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 142 V HA 0.000 nan 4.120 nan 0.000 0.244 142 V C 0.000 176.092 176.094 -0.004 0.000 1.182 142 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 142 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 143 T N -3.008 111.547 114.554 0.002 0.000 3.001 143 T HA 0.268 4.619 4.350 0.001 0.000 0.251 143 T C 0.683 175.391 174.700 0.014 0.000 1.040 143 T CA 0.677 62.782 62.100 0.007 0.000 0.985 143 T CB 0.267 69.144 68.868 0.015 0.000 1.011 143 T HN 0.893 nan 8.240 nan 0.000 0.509 144 Q N 1.933 121.737 119.800 0.008 0.000 2.417 144 Q HA -0.129 4.211 4.340 0.001 0.000 0.362 144 Q C -1.367 174.663 176.000 0.050 0.000 1.384 144 Q CA -0.020 55.790 55.803 0.012 0.000 1.017 144 Q CB -0.955 27.788 28.738 0.008 0.000 1.157 144 Q HN 0.583 nan 8.270 nan 0.000 0.313 145 D N 1.062 121.496 120.400 0.057 0.000 2.378 145 D HA 0.368 5.009 4.640 0.001 0.000 0.238 145 D C 0.564 176.954 176.300 0.150 0.000 1.180 145 D CA 0.769 54.831 54.000 0.104 0.000 0.895 145 D CB 0.608 41.471 40.800 0.104 0.000 1.192 145 D HN 0.600 nan 8.370 nan 0.000 0.438 146 C N -0.313 119.097 119.300 0.184 0.000 3.302 146 C HA 0.752 5.213 4.460 0.001 0.000 0.347 146 C C -1.088 173.938 174.990 0.060 0.000 1.218 146 C CA -1.161 57.972 59.018 0.191 0.000 1.234 146 C CB 0.108 28.028 27.740 0.299 0.000 1.551 146 C HN 0.699 nan 8.230 nan 0.000 0.501 147 L N 1.514 122.642 121.223 -0.158 0.000 2.422 147 L HA 0.791 5.131 4.340 0.001 0.000 0.264 147 L C -0.999 175.505 176.870 -0.611 0.000 0.984 147 L CA -0.085 54.477 54.840 -0.464 0.000 0.819 147 L CB 2.018 43.897 42.059 -0.300 0.000 1.330 147 L HN 1.025 nan 8.230 nan 0.000 0.410 148 Q N 3.364 122.640 119.800 -0.874 0.000 2.347 148 Q HA 0.563 4.904 4.340 0.001 0.000 0.271 148 Q C -2.040 173.721 176.000 -0.397 0.000 1.064 148 Q CA -0.782 54.676 55.803 -0.575 0.000 0.800 148 Q CB 2.204 30.690 28.738 -0.421 0.000 1.304 148 Q HN 0.570 nan 8.270 nan 0.000 0.438 149 L N 4.449 125.467 121.223 -0.342 0.000 2.334 149 L HA 0.632 4.973 4.340 0.001 0.000 0.273 149 L C -0.349 176.542 176.870 0.035 0.000 1.013 149 L CA -0.710 54.006 54.840 -0.207 0.000 0.816 149 L CB 1.735 43.485 42.059 -0.515 0.000 1.278 149 L HN 0.695 nan 8.230 nan 0.000 0.431 150 I N -0.611 120.147 120.570 0.313 0.000 2.730 150 I HA 0.850 5.021 4.170 0.001 0.000 0.298 150 I C 0.143 176.610 176.117 0.584 0.000 1.089 150 I CA -1.189 60.391 61.300 0.467 0.000 1.041 150 I CB 2.048 40.221 38.000 0.289 0.000 1.235 150 I HN 0.620 nan 8.210 nan 0.000 0.423 151 A N 2.932 126.049 122.820 0.496 0.000 2.561 151 A HA 0.043 4.364 4.320 0.001 0.000 0.234 151 A C -0.176 177.462 177.584 0.090 0.000 1.055 151 A CA 0.337 52.458 52.037 0.139 0.000 0.756 151 A CB -0.114 18.895 19.000 0.014 0.000 0.986 151 A HN 0.808 nan 8.150 nan 0.000 0.505 152 D N 1.698 122.094 120.400 -0.006 0.000 2.456 152 D HA 0.265 4.905 4.640 0.001 0.000 0.219 152 D C 1.232 177.520 176.300 -0.021 0.000 1.126 152 D CA 0.365 54.371 54.000 0.010 0.000 0.890 152 D CB 0.439 41.241 40.800 0.004 0.000 1.025 152 D HN 0.417 nan 8.370 nan 0.000 0.511 153 S N 2.326 118.026 115.700 0.001 0.000 2.595 153 S HA -0.100 4.371 4.470 0.001 0.000 0.235 153 S C 1.349 175.944 174.600 -0.009 0.000 0.974 153 S CA 0.241 58.436 58.200 -0.008 0.000 0.942 153 S CB 0.162 63.367 63.200 0.007 0.000 0.766 153 S HN 0.380 nan 8.310 nan 0.000 0.536 154 E N 1.153 121.350 120.200 -0.005 0.000 2.340 154 E HA 0.186 4.537 4.350 0.001 0.000 0.194 154 E C -0.027 176.566 176.600 -0.012 0.000 0.996 154 E CA 0.489 56.887 56.400 -0.003 0.000 0.869 154 E CB 0.379 30.082 29.700 0.006 0.000 0.835 154 E HN 0.472 nan 8.360 nan 0.000 0.493 155 T N 2.448 116.988 114.554 -0.023 0.000 2.888 155 T HA 0.414 4.765 4.350 0.001 0.000 0.284 155 T C -2.587 172.086 174.700 -0.045 0.000 1.017 155 T CA -1.570 60.512 62.100 -0.031 0.000 1.022 155 T CB 1.749 70.596 68.868 -0.035 0.000 1.013 155 T HN -0.006 nan 8.240 nan 0.000 0.465 156 P HA 0.165 nan 4.420 nan 0.000 0.274 156 P C 0.072 177.341 177.300 -0.052 0.000 1.231 156 P CA -0.406 62.671 63.100 -0.038 0.000 0.790 156 P CB 0.191 31.878 31.700 -0.023 0.000 0.951 157 T N -0.167 114.353 114.554 -0.057 0.000 2.932 157 T HA 0.244 4.595 4.350 0.001 0.000 0.312 157 T C 0.617 175.306 174.700 -0.017 0.000 1.071 157 T CA -0.447 61.614 62.100 -0.065 0.000 1.128 157 T CB -0.205 68.623 68.868 -0.067 0.000 0.984 157 T HN 0.210 nan 8.240 nan 0.000 0.549 158 I N 2.742 123.322 120.570 0.016 0.000 2.371 158 I HA 0.202 4.373 4.170 0.001 0.000 0.290 158 I C 0.521 176.735 176.117 0.162 0.000 1.028 158 I CA -0.750 60.596 61.300 0.077 0.000 1.345 158 I CB 0.952 39.003 38.000 0.085 0.000 1.407 158 I HN 0.511 nan 8.210 nan 0.000 0.501 159 Q N 6.808 126.680 119.800 0.119 0.000 2.271 159 Q HA 0.519 4.860 4.340 0.001 0.000 0.258 159 Q C -0.741 175.355 176.000 0.160 0.000 0.936 159 Q CA -0.518 55.367 55.803 0.136 0.000 0.909 159 Q CB 2.406 31.186 28.738 0.070 0.000 1.253 159 Q HN 0.514 nan 8.270 nan 0.000 0.440 160 K N -0.065 120.479 120.400 0.240 0.000 2.592 160 K HA 0.352 4.673 4.320 0.001 0.000 0.265 160 K C -0.271 176.454 176.600 0.207 0.000 1.006 160 K CA 0.199 56.605 56.287 0.198 0.000 0.907 160 K CB 0.878 33.474 32.500 0.160 0.000 1.309 160 K HN 0.696 nan 8.250 nan 0.000 0.452 161 G N 2.960 111.796 108.800 0.061 0.000 2.295 161 G HA2 -0.305 3.656 3.960 0.001 0.000 0.287 161 G HA3 -0.305 3.656 3.960 0.001 0.000 0.287 161 G C 0.336 175.157 174.900 -0.133 0.000 1.055 161 G CA 1.312 46.383 45.100 -0.047 0.000 0.922 161 G HN 1.426 nan 8.290 nan 0.000 0.503 162 S N -3.328 112.352 115.700 -0.034 0.000 2.981 162 S HA -0.279 4.191 4.470 0.001 0.000 0.274 162 S C 0.843 175.495 174.600 0.088 0.000 1.297 162 S CA 2.066 60.254 58.200 -0.019 0.000 1.266 162 S CB -1.131 62.018 63.200 -0.084 0.000 1.542 162 S HN 1.423 nan 8.310 nan 0.000 0.674 163 Y N 1.053 121.351 120.300 -0.004 0.000 2.480 163 Y HA 0.696 5.247 4.550 0.001 0.000 0.323 163 Y C 0.952 176.750 175.900 -0.170 0.000 1.267 163 Y CA -0.542 57.470 58.100 -0.146 0.000 1.336 163 Y CB 1.041 39.343 38.460 -0.264 0.000 1.361 163 Y HN 0.208 nan 8.280 nan 0.000 0.518 164 T N 1.752 116.160 114.554 -0.244 0.000 2.928 164 T HA 0.654 5.004 4.350 0.001 0.000 0.296 164 T C -1.675 172.739 174.700 -0.476 0.000 1.000 164 T CA -0.408 61.580 62.100 -0.187 0.000 0.989 164 T CB -0.170 68.645 68.868 -0.088 0.000 1.005 164 T HN 0.223 nan 8.240 nan 0.000 0.442 165 F N 3.440 123.352 119.950 -0.063 0.000 2.492 165 F HA 0.641 5.169 4.527 0.001 0.000 0.327 165 F C 0.487 176.132 175.800 -0.259 0.000 1.079 165 F CA -1.064 56.857 58.000 -0.131 0.000 0.967 165 F CB 1.730 40.685 39.000 -0.075 0.000 1.169 165 F HN 0.432 nan 8.300 nan 0.000 0.472 166 V N 1.867 121.596 119.914 -0.308 0.000 2.607 166 V HA 0.589 4.709 4.120 0.001 0.000 0.289 166 V C -2.704 172.889 176.094 -0.835 0.000 1.053 166 V CA -2.424 59.503 62.300 -0.622 0.000 0.996 166 V CB 1.260 32.523 31.823 -0.933 0.000 0.995 166 V HN 0.523 nan 8.190 nan 0.000 0.476 167 P HA 0.261 nan 4.420 nan 0.000 0.276 167 P C -1.245 175.812 177.300 -0.405 0.000 1.264 167 P CA 0.294 63.178 63.100 -0.361 0.000 0.769 167 P CB 0.079 31.669 31.700 -0.184 0.000 0.840 168 W N 3.883 125.207 121.300 0.040 0.000 2.449 168 W HA 0.579 5.240 4.660 0.001 0.000 0.331 168 W C -0.120 176.420 176.519 0.034 0.000 1.119 168 W CA -0.770 56.603 57.345 0.048 0.000 1.240 168 W CB 1.056 30.557 29.460 0.069 0.000 1.251 168 W HN 0.149 nan 8.180 nan 0.000 0.576 169 L N 3.259 124.693 121.223 0.351 0.000 2.385 169 L HA 0.403 4.744 4.340 0.001 0.000 0.273 169 L C -0.734 176.235 176.870 0.165 0.000 0.990 169 L CA -1.363 53.595 54.840 0.196 0.000 0.821 169 L CB 1.448 43.598 42.059 0.153 0.000 1.279 169 L HN 0.287 nan 8.230 nan 0.000 0.412 170 L N 3.269 124.550 121.223 0.097 0.000 2.530 170 L HA 0.083 4.424 4.340 0.001 0.000 0.273 170 L C 1.213 178.110 176.870 0.047 0.000 1.141 170 L CA 0.881 55.742 54.840 0.035 0.000 0.905 170 L CB 1.095 43.163 42.059 0.014 0.000 1.202 170 L HN 0.794 nan 8.230 nan 0.000 0.473 171 S N 5.522 121.233 115.700 0.019 0.000 2.345 171 S HA 0.059 4.530 4.470 0.001 0.000 0.220 171 S C 0.266 174.980 174.600 0.189 0.000 1.031 171 S CA 1.129 59.388 58.200 0.098 0.000 0.996 171 S CB -0.119 63.138 63.200 0.096 0.000 0.882 171 S HN 0.724 nan 8.310 nan 0.000 0.445 172 F N -0.708 119.253 119.950 0.019 0.000 2.746 172 F HA 0.663 5.190 4.527 0.001 0.000 0.311 172 F C -1.324 174.479 175.800 0.007 0.000 1.135 172 F CA -1.308 56.701 58.000 0.015 0.000 0.954 172 F CB 0.974 39.983 39.000 0.016 0.000 1.276 172 F HN 0.019 nan 8.300 nan 0.000 0.440 173 K N 2.984 123.469 120.400 0.142 0.000 2.397 173 K HA 0.634 4.955 4.320 0.001 0.000 0.253 173 K C -1.689 175.057 176.600 0.244 0.000 0.932 173 K CA -0.841 55.473 56.287 0.045 0.000 0.795 173 K CB 2.042 34.545 32.500 0.005 0.000 1.159 173 K HN 0.999 nan 8.250 nan 0.000 0.424 174 R N 3.197 123.845 120.500 0.247 0.000 2.473 174 R HA 0.452 4.792 4.340 0.001 0.000 0.303 174 R C -0.889 175.494 176.300 0.139 0.000 1.002 174 R CA 0.225 56.461 56.100 0.226 0.000 0.884 174 R CB 1.273 31.758 30.300 0.308 0.000 1.173 174 R HN 0.965 nan 8.270 nan 0.000 0.464 175 G N 1.302 110.159 108.800 0.094 0.000 2.525 175 G HA2 -0.258 3.702 3.960 0.001 0.000 0.685 175 G HA3 -0.258 3.702 3.960 0.001 0.000 0.685 175 G C 0.286 175.222 174.900 0.060 0.000 1.290 175 G CA -0.179 44.964 45.100 0.073 0.000 0.915 175 G HN 0.599 nan 8.290 nan 0.000 0.548 176 S N -0.127 115.606 115.700 0.055 0.000 2.356 176 S HA 0.528 4.998 4.470 0.001 0.000 0.219 176 S C 1.753 176.386 174.600 0.055 0.000 1.036 176 S CA 1.919 60.147 58.200 0.047 0.000 0.965 176 S CB -0.482 62.743 63.200 0.043 0.000 0.864 176 S HN 2.377 nan 8.310 nan 0.000 0.471 177 A N 2.174 125.045 122.820 0.084 0.000 2.466 177 A HA 0.516 4.837 4.320 0.001 0.000 0.238 177 A C -0.040 177.603 177.584 0.098 0.000 1.074 177 A CA -0.361 51.749 52.037 0.122 0.000 0.774 177 A CB -0.674 18.462 19.000 0.228 0.000 1.015 177 A HN 0.842 nan 8.150 nan 0.000 0.498 178 L N 0.060 121.308 121.223 0.041 0.000 2.619 178 L HA -0.151 4.190 4.340 0.001 0.000 0.533 178 L C 0.115 176.953 176.870 -0.054 0.000 1.002 178 L CA 1.920 56.736 54.840 -0.041 0.000 1.266 178 L CB -1.482 40.575 42.059 -0.003 0.000 1.549 178 L HN 1.121 nan 8.230 nan 0.000 0.778 179 E N 1.505 121.654 120.200 -0.085 0.000 2.407 179 E HA 0.590 4.941 4.350 0.001 0.000 0.279 179 E C -0.948 175.598 176.600 -0.090 0.000 1.012 179 E CA -1.148 55.209 56.400 -0.072 0.000 0.800 179 E CB 1.980 31.657 29.700 -0.037 0.000 1.276 179 E HN 0.465 nan 8.360 nan 0.000 0.452 180 E N 1.513 121.668 120.200 -0.075 0.000 2.223 180 E HA 0.100 4.450 4.350 0.001 0.000 0.282 180 E C -0.257 176.324 176.600 -0.031 0.000 1.046 180 E CA -0.259 56.104 56.400 -0.061 0.000 0.857 180 E CB 1.076 30.752 29.700 -0.040 0.000 1.055 180 E HN 0.461 nan 8.360 nan 0.000 0.409 181 K N 3.451 123.835 120.400 -0.027 0.000 3.215 181 K HA 0.079 4.400 4.320 0.001 0.000 0.171 181 K C -0.196 176.404 176.600 0.001 0.000 1.127 181 K CA 0.658 56.934 56.287 -0.018 0.000 1.421 181 K CB 0.325 32.808 32.500 -0.028 0.000 1.962 181 K HN 0.500 nan 8.250 nan 0.000 0.478 182 E N 1.210 121.411 120.200 0.002 0.000 2.490 182 E HA 0.171 4.522 4.350 0.001 0.000 0.232 182 E C -1.024 175.594 176.600 0.030 0.000 1.091 182 E CA -0.137 56.266 56.400 0.005 0.000 1.050 182 E CB 0.025 29.712 29.700 -0.020 0.000 1.342 182 E HN 0.523 nan 8.360 nan 0.000 0.454 183 N N 2.305 121.056 118.700 0.085 0.000 2.829 183 N HA -0.201 4.540 4.740 0.001 0.000 0.250 183 N C -1.313 174.363 175.510 0.277 0.000 1.090 183 N CA 1.434 54.604 53.050 0.199 0.000 0.781 183 N CB -0.595 37.971 38.487 0.132 0.000 1.124 183 N HN 0.460 nan 8.380 nan 0.000 0.559 184 K N -0.606 119.880 120.400 0.144 0.000 2.509 184 K HA 0.537 4.858 4.320 0.001 0.000 0.266 184 K C -0.572 176.033 176.600 0.008 0.000 0.987 184 K CA -1.002 55.363 56.287 0.131 0.000 0.868 184 K CB 1.448 34.003 32.500 0.091 0.000 1.421 184 K HN 0.036 nan 8.250 nan 0.000 0.444 185 I N 2.161 122.699 120.570 -0.054 0.000 2.352 185 I HA 0.103 4.273 4.170 0.001 0.000 0.290 185 I C -0.555 175.463 176.117 -0.164 0.000 1.036 185 I CA -0.905 60.277 61.300 -0.198 0.000 1.336 185 I CB 0.789 38.546 38.000 -0.406 0.000 1.407 185 I HN 0.367 nan 8.210 nan 0.000 0.497 186 L N 8.768 129.902 121.223 -0.149 0.000 2.272 186 L HA 0.419 4.759 4.340 0.001 0.000 0.289 186 L C -0.357 176.412 176.870 -0.168 0.000 1.032 186 L CA -0.285 54.474 54.840 -0.135 0.000 0.810 186 L CB 1.438 43.444 42.059 -0.088 0.000 1.205 186 L HN 0.267 nan 8.230 nan 0.000 0.422 187 V N 6.801 126.591 119.914 -0.207 0.000 2.455 187 V HA 0.266 4.387 4.120 0.001 0.000 0.273 187 V C 1.035 177.063 176.094 -0.109 0.000 1.045 187 V CA -0.341 61.816 62.300 -0.238 0.000 0.976 187 V CB 0.794 32.414 31.823 -0.338 0.000 0.993 187 V HN 0.767 nan 8.190 nan 0.000 0.475 188 K N 2.706 123.083 120.400 -0.038 0.000 2.348 188 K HA 0.264 4.585 4.320 0.001 0.000 0.194 188 K C 0.232 176.859 176.600 0.045 0.000 1.052 188 K CA 0.416 56.705 56.287 0.003 0.000 1.004 188 K CB 0.693 33.201 32.500 0.013 0.000 0.873 188 K HN 0.717 nan 8.250 nan 0.000 0.523 189 E N 1.171 121.436 120.200 0.109 0.000 2.265 189 E HA 0.075 4.426 4.350 0.001 0.000 0.262 189 E C -0.877 175.852 176.600 0.214 0.000 0.889 189 E CA -0.345 56.137 56.400 0.137 0.000 0.789 189 E CB 1.931 31.713 29.700 0.136 0.000 1.221 189 E HN -0.077 nan 8.360 nan 0.000 0.414 190 T N 1.486 116.121 114.554 0.136 0.000 2.940 190 T HA 0.469 4.820 4.350 0.001 0.000 0.309 190 T C 0.460 175.265 174.700 0.175 0.000 1.056 190 T CA 0.757 62.945 62.100 0.146 0.000 1.137 190 T CB 0.567 69.473 68.868 0.064 0.000 0.976 190 T HN 0.706 nan 8.240 nan 0.000 0.547 191 G N 2.526 111.460 108.800 0.223 0.000 2.336 191 G HA2 0.347 4.307 3.960 0.001 0.000 0.286 191 G HA3 0.347 4.307 3.960 0.001 0.000 0.286 191 G C -2.013 172.883 174.900 -0.007 0.000 1.269 191 G CA -0.974 44.166 45.100 0.067 0.000 0.873 191 G HN 0.672 nan 8.290 nan 0.000 0.494 192 Y N -0.236 120.005 120.300 -0.098 0.000 2.320 192 Y HA 0.739 5.290 4.550 0.001 0.000 0.334 192 Y C -0.214 175.573 175.900 -0.189 0.000 1.055 192 Y CA -0.127 57.975 58.100 0.003 0.000 1.143 192 Y CB 1.415 39.878 38.460 0.004 0.000 1.193 192 Y HN 0.349 nan 8.280 nan 0.000 0.477 193 F N 2.908 122.981 119.950 0.204 0.000 2.565 193 F HA 0.349 4.876 4.527 0.001 0.000 0.313 193 F C -0.862 175.089 175.800 0.252 0.000 1.091 193 F CA -1.373 56.740 58.000 0.188 0.000 0.915 193 F CB 1.302 40.353 39.000 0.085 0.000 1.208 193 F HN 0.272 nan 8.300 nan 0.000 0.453 194 F N 4.848 124.976 119.950 0.297 0.000 2.404 194 F HA 0.688 5.216 4.527 0.001 0.000 0.358 194 F C -0.806 175.157 175.800 0.273 0.000 1.120 194 F CA -0.984 57.157 58.000 0.234 0.000 1.144 194 F CB 0.238 39.346 39.000 0.180 0.000 1.133 194 F HN 0.261 nan 8.300 nan 0.000 0.495 195 I N 8.003 128.377 120.570 -0.326 0.000 2.433 195 I HA 0.342 4.512 4.170 0.001 0.000 0.292 195 I C -1.268 174.573 176.117 -0.460 0.000 1.001 195 I CA -1.070 60.067 61.300 -0.272 0.000 1.119 195 I CB 1.600 39.627 38.000 0.044 0.000 1.289 195 I HN 0.577 nan 8.210 nan 0.000 0.438 196 Y N 3.133 123.188 120.300 -0.409 0.000 2.524 196 Y HA 0.935 5.485 4.550 0.001 0.000 0.347 196 Y C -0.470 175.368 175.900 -0.104 0.000 1.005 196 Y CA -1.461 56.396 58.100 -0.404 0.000 1.025 196 Y CB 1.772 40.017 38.460 -0.357 0.000 1.275 196 Y HN 0.577 nan 8.280 nan 0.000 0.460 197 G N 1.979 110.687 108.800 -0.154 0.000 2.753 197 G HA2 0.505 4.466 3.960 0.001 0.000 0.297 197 G HA3 0.505 4.466 3.960 0.001 0.000 0.297 197 G C -2.483 172.326 174.900 -0.151 0.000 1.430 197 G CA -0.940 44.125 45.100 -0.058 0.000 1.040 197 G HN 0.880 nan 8.290 nan 0.000 0.530 198 Q N 0.392 119.935 119.800 -0.428 0.000 2.359 198 Q HA 0.707 5.048 4.340 0.001 0.000 0.274 198 Q C -1.865 173.783 176.000 -0.588 0.000 1.074 198 Q CA -0.954 54.574 55.803 -0.459 0.000 0.810 198 Q CB 3.197 31.603 28.738 -0.554 0.000 1.342 198 Q HN 1.026 nan 8.270 nan 0.000 0.427 199 V N 3.945 123.512 119.914 -0.578 0.000 2.888 199 V HA 0.575 4.696 4.120 0.001 0.000 0.309 199 V C -2.006 173.682 176.094 -0.676 0.000 1.114 199 V CA -0.896 61.011 62.300 -0.655 0.000 0.940 199 V CB 1.953 33.246 31.823 -0.882 0.000 1.021 199 V HN 0.820 nan 8.190 nan 0.000 0.426 200 L N 7.373 128.301 121.223 -0.491 0.000 2.268 200 L HA 0.586 4.926 4.340 0.001 0.000 0.289 200 L C -1.096 175.530 176.870 -0.407 0.000 1.064 200 L CA -0.105 54.533 54.840 -0.336 0.000 0.824 200 L CB 0.126 42.102 42.059 -0.140 0.000 1.202 200 L HN 0.693 nan 8.230 nan 0.000 0.433 201 Y N 3.238 123.517 120.300 -0.035 0.000 2.359 201 Y HA 0.308 4.858 4.550 0.001 0.000 0.334 201 Y C 1.478 177.364 175.900 -0.023 0.000 1.058 201 Y CA -0.077 58.001 58.100 -0.037 0.000 1.244 201 Y CB 1.241 39.682 38.460 -0.033 0.000 1.187 201 Y HN 0.659 nan 8.280 nan 0.000 0.510 202 T N 1.110 115.732 114.554 0.113 0.000 3.200 202 T HA 0.059 4.409 4.350 0.001 0.000 0.284 202 T C -0.456 174.282 174.700 0.063 0.000 1.009 202 T CA -0.281 61.857 62.100 0.063 0.000 0.907 202 T CB -0.438 68.444 68.868 0.022 0.000 1.120 202 T HN 0.630 nan 8.240 nan 0.000 0.534 203 D N 1.762 122.216 120.400 0.089 0.000 2.253 203 D HA 0.216 4.857 4.640 0.001 0.000 0.249 203 D C 0.787 177.113 176.300 0.044 0.000 1.049 203 D CA -0.461 53.574 54.000 0.058 0.000 0.929 203 D CB 1.526 42.361 40.800 0.058 0.000 1.176 203 D HN 0.401 nan 8.370 nan 0.000 0.437 204 K N 0.277 120.698 120.400 0.037 0.000 2.493 204 K HA 0.134 4.455 4.320 0.001 0.000 0.207 204 K C 0.342 176.972 176.600 0.049 0.000 1.033 204 K CA -0.579 55.730 56.287 0.036 0.000 1.161 204 K CB -0.209 32.310 32.500 0.032 0.000 0.873 204 K HN 0.342 nan 8.250 nan 0.000 0.491 205 T N -1.341 113.246 114.554 0.057 0.000 2.898 205 T HA -0.015 4.336 4.350 0.001 0.000 0.301 205 T C 1.387 176.186 174.700 0.165 0.000 1.049 205 T CA -0.497 61.679 62.100 0.126 0.000 1.095 205 T CB 0.259 69.213 68.868 0.143 0.000 0.976 205 T HN 0.418 nan 8.240 nan 0.000 0.539 206 Y N 1.659 121.939 120.300 -0.032 0.000 2.133 206 Y HA -0.014 4.537 4.550 0.001 0.000 0.279 206 Y C 0.616 176.489 175.900 -0.046 0.000 1.209 206 Y CA 0.549 58.630 58.100 -0.032 0.000 1.152 206 Y CB -0.525 37.918 38.460 -0.028 0.000 0.961 206 Y HN 0.937 nan 8.280 nan 0.000 0.512 207 A N 0.818 123.206 122.820 -0.721 0.000 2.547 207 A HA 0.683 5.003 4.320 0.001 0.000 0.297 207 A C -0.929 176.336 177.584 -0.531 0.000 1.056 207 A CA -1.028 50.594 52.037 -0.691 0.000 0.688 207 A CB 1.443 19.875 19.000 -0.946 0.000 1.282 207 A HN 0.222 nan 8.150 nan 0.000 0.400 208 M N 0.542 119.852 119.600 -0.483 0.000 2.727 208 M HA 0.874 5.355 4.480 0.001 0.000 0.300 208 M C 0.324 176.143 176.300 -0.801 0.000 1.246 208 M CA -0.117 54.781 55.300 -0.669 0.000 0.835 208 M CB 1.797 33.871 32.600 -0.877 0.000 1.755 208 M HN 1.673 nan 8.290 nan 0.000 0.473 209 G N 0.244 108.485 108.800 -0.931 0.000 2.316 209 G HA2 0.475 4.435 3.960 0.001 0.000 0.296 209 G HA3 0.475 4.435 3.960 0.001 0.000 0.296 209 G C -1.885 173.000 174.900 -0.024 0.000 1.399 209 G CA -0.775 44.078 45.100 -0.411 0.000 0.833 209 G HN 1.030 nan 8.290 nan 0.000 0.565 210 H N -1.414 117.637 119.070 -0.032 0.000 2.907 210 H HA 0.806 5.363 4.556 0.001 0.000 0.361 210 H C -1.336 173.910 175.328 -0.136 0.000 1.194 210 H CA -1.243 54.752 56.048 -0.088 0.000 1.152 210 H CB 1.524 31.264 29.762 -0.037 0.000 1.867 210 H HN 0.555 nan 8.280 nan 0.000 0.561 211 L N 1.731 122.868 121.223 -0.143 0.000 2.362 211 L HA 0.461 4.801 4.340 0.001 0.000 0.275 211 L C -0.126 176.661 176.870 -0.139 0.000 0.998 211 L CA -0.740 53.990 54.840 -0.185 0.000 0.820 211 L CB 2.058 43.991 42.059 -0.211 0.000 1.270 211 L HN 0.431 nan 8.230 nan 0.000 0.415 212 I N 3.404 123.910 120.570 -0.107 0.000 2.291 212 I HA 0.239 4.410 4.170 0.001 0.000 0.290 212 I C -0.128 175.937 176.117 -0.088 0.000 1.050 212 I CA -0.140 61.124 61.300 -0.060 0.000 1.245 212 I CB 0.920 38.987 38.000 0.112 0.000 1.405 212 I HN 0.660 nan 8.210 nan 0.000 0.478 213 Q N 5.967 125.729 119.800 -0.062 0.000 2.248 213 Q HA 0.554 4.895 4.340 0.001 0.000 0.263 213 Q C -0.372 175.605 176.000 -0.038 0.000 1.007 213 Q CA -0.956 54.811 55.803 -0.061 0.000 0.877 213 Q CB 2.584 31.311 28.738 -0.019 0.000 1.315 213 Q HN 0.471 nan 8.270 nan 0.000 0.454 214 R N 1.493 121.949 120.500 -0.073 0.000 2.343 214 R HA 0.258 4.599 4.340 0.001 0.000 0.320 214 R C -1.057 175.206 176.300 -0.062 0.000 0.956 214 R CA -0.464 55.588 56.100 -0.080 0.000 0.836 214 R CB 0.924 31.151 30.300 -0.122 0.000 1.151 214 R HN 0.446 nan 8.270 nan 0.000 0.450 215 K N 4.729 125.096 120.400 -0.055 0.000 2.266 215 K HA 0.179 4.500 4.320 0.001 0.000 0.274 215 K C -0.664 175.887 176.600 -0.081 0.000 1.090 215 K CA -0.368 55.890 56.287 -0.048 0.000 0.925 215 K CB 0.711 33.191 32.500 -0.032 0.000 1.225 215 K HN 0.469 nan 8.250 nan 0.000 0.458 216 K N 2.135 122.484 120.400 -0.086 0.000 2.270 216 K HA 0.028 4.349 4.320 0.001 0.000 0.276 216 K C 1.304 177.829 176.600 -0.125 0.000 1.023 216 K CA -0.351 55.863 56.287 -0.121 0.000 0.955 216 K CB 1.275 33.705 32.500 -0.116 0.000 0.975 216 K HN 0.376 nan 8.250 nan 0.000 0.471 217 V N -1.067 118.720 119.914 -0.213 0.000 2.788 217 V HA -0.005 4.116 4.120 0.001 0.000 0.251 217 V C 0.512 176.536 176.094 -0.117 0.000 1.068 217 V CA 0.717 62.885 62.300 -0.219 0.000 1.090 217 V CB -0.470 31.128 31.823 -0.377 0.000 0.710 217 V HN 0.556 nan 8.190 nan 0.000 0.467 218 H N 1.498 120.500 119.070 -0.113 0.000 2.469 218 H HA 0.764 5.320 4.556 0.001 0.000 0.342 218 H C -0.597 174.554 175.328 -0.295 0.000 1.115 218 H CA -0.634 55.287 56.048 -0.213 0.000 1.204 218 H CB 1.833 31.246 29.762 -0.582 0.000 1.492 218 H HN 0.290 nan 8.280 nan 0.000 0.499 219 V N 1.327 121.263 119.914 0.037 0.000 2.498 219 V HA 0.483 4.604 4.120 0.001 0.000 0.283 219 V C -0.815 175.507 176.094 0.379 0.000 1.015 219 V CA -0.834 61.502 62.300 0.060 0.000 0.867 219 V CB 0.375 32.248 31.823 0.084 0.000 1.025 219 V HN 0.531 nan 8.190 nan 0.000 0.441 220 F N 3.852 123.815 119.950 0.021 0.000 2.449 220 F HA 0.831 5.359 4.527 0.001 0.000 0.342 220 F C 1.224 177.025 175.800 0.002 0.000 1.127 220 F CA -0.303 57.697 58.000 0.000 0.000 0.975 220 F CB 2.125 41.116 39.000 -0.016 0.000 1.146 220 F HN 1.030 nan 8.300 nan 0.000 0.444 221 G N 3.592 112.499 108.800 0.178 0.000 2.669 221 G HA2 -0.331 3.630 3.960 0.001 0.000 0.250 221 G HA3 -0.331 3.630 3.960 0.001 0.000 0.250 221 G C 0.044 174.985 174.900 0.068 0.000 1.247 221 G CA 0.463 45.622 45.100 0.099 0.000 0.958 221 G HN 0.598 nan 8.290 nan 0.000 0.559 222 D N 1.631 122.061 120.400 0.049 0.000 2.277 222 D HA 0.245 4.886 4.640 0.001 0.000 0.209 222 D C 0.828 177.142 176.300 0.025 0.000 0.970 222 D CA 0.521 54.540 54.000 0.032 0.000 0.874 222 D CB -0.097 40.716 40.800 0.021 0.000 0.982 222 D HN 0.674 nan 8.370 nan 0.000 0.504 223 E N 1.346 121.558 120.200 0.020 0.000 3.691 223 E HA -0.146 4.205 4.350 0.001 0.000 0.274 223 E C -0.171 176.429 176.600 -0.001 0.000 0.807 223 E CA 0.187 56.585 56.400 -0.003 0.000 0.979 223 E CB 0.331 30.015 29.700 -0.027 0.000 0.904 223 E HN 0.214 nan 8.360 nan 0.000 0.568 224 L N 2.796 124.013 121.223 -0.009 0.000 2.439 224 L HA -0.023 4.317 4.340 0.001 0.000 0.269 224 L C 1.949 178.810 176.870 -0.014 0.000 1.179 224 L CA 0.603 55.439 54.840 -0.006 0.000 0.828 224 L CB 1.055 43.109 42.059 -0.007 0.000 1.106 224 L HN 0.619 nan 8.230 nan 0.000 0.467 225 S N 2.694 118.390 115.700 -0.006 0.000 2.406 225 S HA -0.049 4.422 4.470 0.001 0.000 0.228 225 S C 0.532 175.119 174.600 -0.023 0.000 1.020 225 S CA 0.159 58.350 58.200 -0.015 0.000 0.965 225 S CB -0.018 63.180 63.200 -0.003 0.000 0.798 225 S HN 0.409 nan 8.310 nan 0.000 0.488 226 L N 3.050 124.268 121.223 -0.009 0.000 2.298 226 L HA 0.675 5.016 4.340 0.001 0.000 0.284 226 L C -0.793 176.069 176.870 -0.013 0.000 1.013 226 L CA -0.801 54.037 54.840 -0.004 0.000 0.824 226 L CB 1.787 43.866 42.059 0.033 0.000 1.221 226 L HN 0.271 nan 8.230 nan 0.000 0.418 227 V N 1.365 121.254 119.914 -0.041 0.000 2.735 227 V HA 0.762 4.882 4.120 0.001 0.000 0.310 227 V C -0.066 175.972 176.094 -0.093 0.000 1.061 227 V CA -0.217 62.047 62.300 -0.061 0.000 0.913 227 V CB 1.572 33.349 31.823 -0.078 0.000 1.005 227 V HN 0.843 nan 8.190 nan 0.000 0.428 228 T N 2.831 117.323 114.554 -0.103 0.000 2.771 228 T HA 0.465 4.816 4.350 0.001 0.000 0.291 228 T C 0.682 175.226 174.700 -0.259 0.000 0.954 228 T CA -0.436 61.573 62.100 -0.152 0.000 1.045 228 T CB 1.135 69.931 68.868 -0.119 0.000 0.917 228 T HN 0.526 nan 8.240 nan 0.000 0.484 229 L N 3.199 124.164 121.223 -0.429 0.000 2.034 229 L HA 0.408 4.749 4.340 0.001 0.000 0.203 229 L C 0.354 176.569 176.870 -1.092 0.000 1.074 229 L CA 1.358 55.664 54.840 -0.890 0.000 0.748 229 L CB -0.927 40.372 42.059 -1.267 0.000 0.905 229 L HN 0.767 nan 8.230 nan 0.000 0.439 230 F N -1.308 118.600 119.950 -0.070 0.000 2.613 230 F HA 0.623 5.151 4.527 0.001 0.000 0.314 230 F C 0.125 175.834 175.800 -0.152 0.000 1.075 230 F CA -1.228 56.716 58.000 -0.093 0.000 0.945 230 F CB 1.378 40.321 39.000 -0.094 0.000 1.310 230 F HN -0.142 nan 8.300 nan 0.000 0.467 231 R N 0.057 120.563 120.500 0.011 0.000 2.774 231 R HA 0.876 5.217 4.340 0.001 0.000 0.272 231 R C -2.129 174.056 176.300 -0.191 0.000 1.000 231 R CA -0.672 55.335 56.100 -0.154 0.000 0.906 231 R CB 1.601 31.818 30.300 -0.138 0.000 1.227 231 R HN 0.777 nan 8.270 nan 0.000 0.468 232 c N 1.999 120.394 118.600 -0.342 0.000 2.507 232 c HA 0.781 5.351 4.570 0.001 0.000 0.319 232 c C -1.059 172.938 174.090 -0.155 0.000 1.208 232 c CA -0.453 55.733 56.329 -0.239 0.000 1.619 232 c CB 1.150 43.446 42.510 -0.355 0.000 2.230 232 c HN 0.782 nan 8.230 nan 0.000 0.492 233 I N 4.031 124.545 120.570 -0.094 0.000 2.656 233 I HA 0.619 4.790 4.170 0.001 0.000 0.292 233 I C -1.050 175.008 176.117 -0.099 0.000 1.144 233 I CA 0.198 61.416 61.300 -0.136 0.000 1.038 233 I CB 1.914 39.828 38.000 -0.144 0.000 1.244 233 I HN 0.710 nan 8.210 nan 0.000 0.420 234 Q N 4.960 124.669 119.800 -0.152 0.000 2.289 234 Q HA 0.526 4.867 4.340 0.001 0.000 0.270 234 Q C -1.483 174.427 176.000 -0.149 0.000 1.038 234 Q CA -0.573 55.176 55.803 -0.090 0.000 0.812 234 Q CB 1.707 30.452 28.738 0.012 0.000 1.300 234 Q HN 0.631 nan 8.270 nan 0.000 0.427 235 N N 3.213 121.850 118.700 -0.106 0.000 2.530 235 N HA 0.309 5.049 4.740 0.001 0.000 0.273 235 N C -0.630 174.842 175.510 -0.064 0.000 1.173 235 N CA 0.255 53.237 53.050 -0.112 0.000 0.967 235 N CB 0.622 39.073 38.487 -0.061 0.000 1.109 235 N HN 0.543 nan 8.380 nan 0.000 0.453 236 M N 2.348 121.914 119.600 -0.057 0.000 2.436 236 M HA 0.456 4.937 4.480 0.001 0.000 0.331 236 M C -2.072 174.236 176.300 0.013 0.000 1.135 236 M CA -2.003 53.289 55.300 -0.013 0.000 0.987 236 M CB 1.402 33.994 32.600 -0.014 0.000 1.687 236 M HN 0.280 nan 8.290 nan 0.000 0.445 237 P HA 0.254 nan 4.420 nan 0.000 0.279 237 P C 0.089 177.405 177.300 0.027 0.000 1.276 237 P CA -0.180 62.934 63.100 0.024 0.000 0.801 237 P CB 1.341 33.054 31.700 0.022 0.000 1.127 238 E N -0.393 119.822 120.200 0.026 0.000 2.072 238 E HA -0.024 4.326 4.350 0.001 0.000 0.190 238 E C 0.897 177.509 176.600 0.021 0.000 0.982 238 E CA 1.404 57.818 56.400 0.024 0.000 0.803 238 E CB -0.488 29.224 29.700 0.020 0.000 0.755 238 E HN 0.646 nan 8.360 nan 0.000 0.453 239 T N -1.748 112.818 114.554 0.020 0.000 2.912 239 T HA 0.375 4.726 4.350 0.001 0.000 0.288 239 T C 0.397 175.109 174.700 0.020 0.000 1.030 239 T CA -0.829 61.282 62.100 0.018 0.000 1.020 239 T CB 1.792 70.669 68.868 0.015 0.000 1.056 239 T HN -0.022 nan 8.240 nan 0.000 0.480 240 L N 0.271 121.505 121.223 0.019 0.000 3.739 240 L HA -0.074 4.267 4.340 0.001 0.000 0.442 240 L C -1.918 174.967 176.870 0.025 0.000 1.241 240 L CA 0.164 55.016 54.840 0.020 0.000 0.819 240 L CB -2.483 39.587 42.059 0.018 0.000 1.679 240 L HN 0.748 nan 8.230 nan 0.000 0.889 241 P HA 0.052 nan 4.420 nan 0.000 0.263 241 P C 0.102 177.427 177.300 0.041 0.000 1.195 241 P CA 0.492 63.614 63.100 0.037 0.000 0.762 241 P CB 0.566 32.290 31.700 0.040 0.000 0.799 242 N N 2.803 121.530 118.700 0.045 0.000 2.785 242 N HA 0.157 4.897 4.740 0.001 0.000 0.224 242 N C -1.323 174.219 175.510 0.054 0.000 1.448 242 N CA -0.364 52.712 53.050 0.044 0.000 0.748 242 N CB 0.196 38.702 38.487 0.032 0.000 1.385 242 N HN 0.362 nan 8.380 nan 0.000 0.538 243 N N 0.295 119.043 118.700 0.081 0.000 2.354 243 N HA 0.295 5.036 4.740 0.001 0.000 0.287 243 N C -0.944 174.632 175.510 0.110 0.000 1.016 243 N CA -0.634 52.474 53.050 0.098 0.000 0.871 243 N CB 1.544 40.099 38.487 0.114 0.000 1.299 243 N HN 0.266 nan 8.380 nan 0.000 0.482 244 S N 0.629 116.374 115.700 0.076 0.000 2.617 244 S HA 0.578 5.049 4.470 0.001 0.000 0.283 244 S C -0.511 174.161 174.600 0.121 0.000 1.189 244 S CA -0.643 57.581 58.200 0.040 0.000 1.036 244 S CB 1.475 64.697 63.200 0.037 0.000 1.014 244 S HN 0.585 nan 8.310 nan 0.000 0.522 245 c N 3.077 121.760 118.600 0.139 0.000 2.481 245 c HA 0.705 5.275 4.570 0.001 0.000 0.324 245 c C -1.308 172.959 174.090 0.294 0.000 1.170 245 c CA -0.641 55.842 56.329 0.257 0.000 1.361 245 c CB 0.138 42.899 42.510 0.419 0.000 1.977 245 c HN 0.980 nan 8.230 nan 0.000 0.459 246 Y N 4.069 124.442 120.300 0.121 0.000 2.409 246 Y HA 0.729 5.280 4.550 0.001 0.000 0.343 246 Y C -0.277 175.675 175.900 0.085 0.000 0.973 246 Y CA -0.005 58.160 58.100 0.109 0.000 1.064 246 Y CB 1.656 40.176 38.460 0.101 0.000 1.207 246 Y HN 0.668 nan 8.280 nan 0.000 0.452 247 S N 3.775 119.275 115.700 -0.334 0.000 2.537 247 S HA 0.914 5.384 4.470 0.001 0.000 0.270 247 S C -1.724 172.569 174.600 -0.511 0.000 1.142 247 S CA -0.040 58.023 58.200 -0.229 0.000 0.870 247 S CB 1.269 64.389 63.200 -0.134 0.000 1.112 247 S HN 1.209 nan 8.310 nan 0.000 0.466 248 A N 1.790 124.368 122.820 -0.403 0.000 2.609 248 A HA 1.016 5.337 4.320 0.001 0.000 0.291 248 A C -0.111 176.932 177.584 -0.901 0.000 1.096 248 A CA -0.200 51.467 52.037 -0.617 0.000 0.684 248 A CB 1.257 20.035 19.000 -0.370 0.000 1.282 248 A HN 1.635 nan 8.150 nan 0.000 0.412 249 G N -0.685 107.364 108.800 -1.251 0.000 2.559 249 G HA2 0.569 4.529 3.960 0.001 0.000 0.291 249 G HA3 0.569 4.529 3.960 0.001 0.000 0.291 249 G C -1.616 173.141 174.900 -0.239 0.000 1.424 249 G CA -0.566 43.904 45.100 -1.049 0.000 0.786 249 G HN 0.758 nan 8.290 nan 0.000 0.485 250 I N 0.470 121.158 120.570 0.197 0.000 2.493 250 I HA 0.711 4.881 4.170 0.001 0.000 0.298 250 I C 0.267 176.647 176.117 0.438 0.000 0.998 250 I CA -0.801 60.718 61.300 0.364 0.000 1.137 250 I CB 1.971 40.176 38.000 0.341 0.000 1.310 250 I HN 0.784 nan 8.210 nan 0.000 0.445 251 A N 5.098 128.146 122.820 0.381 0.000 2.574 251 A HA 0.512 4.833 4.320 0.001 0.000 0.297 251 A C -1.131 176.530 177.584 0.129 0.000 1.062 251 A CA -0.762 51.417 52.037 0.236 0.000 0.686 251 A CB 1.716 20.811 19.000 0.159 0.000 1.285 251 A HN 0.694 nan 8.150 nan 0.000 0.403 252 K N 1.817 122.176 120.400 -0.068 0.000 2.248 252 K HA 0.544 4.865 4.320 0.001 0.000 0.281 252 K C -1.229 175.302 176.600 -0.115 0.000 1.054 252 K CA -0.416 55.700 56.287 -0.284 0.000 0.903 252 K CB 0.304 32.442 32.500 -0.602 0.000 1.077 252 K HN 0.468 nan 8.250 nan 0.000 0.474 253 L N 3.253 124.466 121.223 -0.016 0.000 2.330 253 L HA 0.433 4.774 4.340 0.001 0.000 0.271 253 L C -0.002 176.837 176.870 -0.051 0.000 1.013 253 L CA -0.456 54.331 54.840 -0.088 0.000 0.816 253 L CB 1.602 43.509 42.059 -0.254 0.000 1.287 253 L HN 0.696 nan 8.230 nan 0.000 0.435 254 E N 0.514 120.654 120.200 -0.100 0.000 2.214 254 E HA 0.224 4.575 4.350 0.001 0.000 0.274 254 E C -0.704 175.837 176.600 -0.098 0.000 0.977 254 E CA -0.780 55.574 56.400 -0.077 0.000 0.827 254 E CB 1.760 31.396 29.700 -0.107 0.000 1.130 254 E HN 0.501 nan 8.360 nan 0.000 0.394 255 E N 0.738 120.911 120.200 -0.046 0.000 2.558 255 E HA -0.033 4.317 4.350 0.001 0.000 0.255 255 E C 0.562 177.099 176.600 -0.106 0.000 0.968 255 E CA 1.082 57.453 56.400 -0.049 0.000 0.939 255 E CB 0.047 29.746 29.700 -0.002 0.000 0.921 255 E HN 0.762 nan 8.360 nan 0.000 0.477 256 G N 4.188 112.921 108.800 -0.111 0.000 2.259 256 G HA2 -0.202 3.758 3.960 0.001 0.000 0.217 256 G HA3 -0.202 3.758 3.960 0.001 0.000 0.217 256 G C -0.092 174.719 174.900 -0.149 0.000 1.001 256 G CA 0.012 45.036 45.100 -0.127 0.000 0.627 256 G HN 0.644 nan 8.290 nan 0.000 0.501 257 D N 1.505 121.800 120.400 -0.175 0.000 2.368 257 D HA 0.515 5.156 4.640 0.001 0.000 0.240 257 D C 0.553 176.759 176.300 -0.157 0.000 1.169 257 D CA 0.549 54.445 54.000 -0.173 0.000 0.906 257 D CB 0.761 41.446 40.800 -0.192 0.000 1.187 257 D HN 0.559 nan 8.370 nan 0.000 0.435 258 E N 0.104 120.228 120.200 -0.127 0.000 2.317 258 E HA 0.523 4.873 4.350 0.001 0.000 0.270 258 E C -0.742 175.813 176.600 -0.075 0.000 0.885 258 E CA -0.716 55.624 56.400 -0.101 0.000 0.760 258 E CB 2.041 31.705 29.700 -0.061 0.000 1.227 258 E HN 0.183 nan 8.360 nan 0.000 0.434 259 L N 2.494 123.688 121.223 -0.047 0.000 2.346 259 L HA 0.453 4.793 4.340 0.001 0.000 0.276 259 L C -0.500 176.508 176.870 0.230 0.000 1.006 259 L CA -0.647 54.227 54.840 0.057 0.000 0.817 259 L CB 1.659 43.716 42.059 -0.002 0.000 1.272 259 L HN 0.526 nan 8.230 nan 0.000 0.421 260 Q N 3.256 123.191 119.800 0.226 0.000 2.416 260 Q HA 0.640 4.981 4.340 0.001 0.000 0.281 260 Q C -1.751 174.195 176.000 -0.090 0.000 1.067 260 Q CA -0.905 55.012 55.803 0.190 0.000 0.809 260 Q CB 3.071 31.921 28.738 0.187 0.000 1.418 260 Q HN 0.622 nan 8.270 nan 0.000 0.411 261 L N 1.977 123.030 121.223 -0.282 0.000 2.280 261 L HA 0.855 5.196 4.340 0.001 0.000 0.287 261 L C -1.317 175.488 176.870 -0.110 0.000 1.023 261 L CA -0.450 54.155 54.840 -0.392 0.000 0.819 261 L CB 1.267 42.904 42.059 -0.703 0.000 1.212 261 L HN 0.902 nan 8.230 nan 0.000 0.420 262 A N 6.324 129.010 122.820 -0.223 0.000 2.355 262 A HA 0.707 5.028 4.320 0.001 0.000 0.317 262 A C -0.844 176.418 177.584 -0.537 0.000 1.094 262 A CA -0.562 51.143 52.037 -0.553 0.000 0.764 262 A CB 1.065 19.680 19.000 -0.643 0.000 1.230 262 A HN 0.700 nan 8.150 nan 0.000 0.448 263 I N 3.173 123.389 120.570 -0.591 0.000 2.307 263 I HA 0.276 4.446 4.170 0.001 0.000 0.289 263 I C -2.137 173.721 176.117 -0.431 0.000 1.021 263 I CA -2.025 59.065 61.300 -0.351 0.000 1.224 263 I CB 2.168 40.070 38.000 -0.163 0.000 1.376 263 I HN 0.376 nan 8.210 nan 0.000 0.470 264 P HA 0.113 nan 4.420 nan 0.000 0.231 264 P C -0.637 176.670 177.300 0.011 0.000 1.756 264 P CA 0.025 63.026 63.100 -0.165 0.000 0.990 264 P CB -0.164 31.462 31.700 -0.124 0.000 1.973 265 R N 0.365 120.875 120.500 0.017 0.000 2.594 265 R HA 0.251 4.592 4.340 0.001 0.000 0.265 265 R C -1.139 175.180 176.300 0.031 0.000 1.070 265 R CA -0.504 55.610 56.100 0.024 0.000 0.909 265 R CB 1.185 31.476 30.300 -0.016 0.000 1.243 265 R HN -0.049 nan 8.270 nan 0.000 0.455 266 E N 2.603 122.825 120.200 0.037 0.000 2.257 266 E HA 0.170 4.520 4.350 0.001 0.000 0.278 266 E C -0.700 175.912 176.600 0.019 0.000 1.049 266 E CA -0.100 56.319 56.400 0.031 0.000 0.876 266 E CB 0.385 30.102 29.700 0.027 0.000 1.035 266 E HN 0.661 nan 8.360 nan 0.000 0.419 267 N N 2.285 120.994 118.700 0.015 0.000 2.641 267 N HA -0.276 4.465 4.740 0.001 0.000 0.267 267 N C 0.458 175.972 175.510 0.005 0.000 1.087 267 N CA 0.438 53.492 53.050 0.007 0.000 0.731 267 N CB -0.902 37.591 38.487 0.009 0.000 0.886 267 N HN 0.689 nan 8.380 nan 0.000 0.547 268 A N 1.055 123.873 122.820 -0.003 0.000 1.882 268 A HA -0.242 4.079 4.320 0.001 0.000 0.220 268 A C 1.254 178.859 177.584 0.035 0.000 1.253 268 A CA 2.474 54.519 52.037 0.014 0.000 0.664 268 A CB -0.261 18.745 19.000 0.009 0.000 0.838 268 A HN 0.844 nan 8.150 nan 0.000 0.460 269 Q N -1.913 117.898 119.800 0.018 0.000 2.232 269 Q HA -0.067 4.273 4.340 0.001 0.000 0.281 269 Q C -0.347 175.670 176.000 0.030 0.000 1.215 269 Q CA 0.906 56.721 55.803 0.020 0.000 0.593 269 Q CB -2.049 26.709 28.738 0.033 0.000 0.961 269 Q HN 1.057 nan 8.270 nan 0.000 0.341 270 I N -4.092 116.463 120.570 -0.023 0.000 3.861 270 I HA 0.768 4.939 4.170 0.001 0.000 0.262 270 I C 0.873 176.934 176.117 -0.093 0.000 1.269 270 I CA -0.273 60.976 61.300 -0.086 0.000 1.140 270 I CB 1.290 39.185 38.000 -0.176 0.000 1.424 270 I HN 0.092 nan 8.210 nan 0.000 0.527 271 S N -0.775 114.845 115.700 -0.133 0.000 2.499 271 S HA 0.254 4.724 4.470 0.001 0.000 0.225 271 S C 1.220 175.778 174.600 -0.069 0.000 1.050 271 S CA 0.037 58.187 58.200 -0.083 0.000 0.928 271 S CB -0.199 62.959 63.200 -0.071 0.000 0.803 271 S HN 0.626 nan 8.310 nan 0.000 0.506 272 L N 1.357 122.522 121.223 -0.097 0.000 4.813 272 L HA -0.199 4.142 4.340 0.001 0.000 0.434 272 L C -0.430 176.433 176.870 -0.012 0.000 1.106 272 L CA 0.833 55.627 54.840 -0.078 0.000 0.991 272 L CB -2.598 39.414 42.059 -0.078 0.000 2.005 272 L HN 0.385 nan 8.230 nan 0.000 0.817 273 D N 0.047 120.453 120.400 0.010 0.000 2.336 273 D HA 0.443 5.083 4.640 0.001 0.000 0.249 273 D C 1.615 177.981 176.300 0.110 0.000 1.213 273 D CA 0.869 54.899 54.000 0.050 0.000 0.870 273 D CB 1.280 42.107 40.800 0.045 0.000 1.076 273 D HN 0.235 nan 8.370 nan 0.000 0.483 274 G N 3.288 112.162 108.800 0.123 0.000 2.532 274 G HA2 -0.296 3.665 3.960 0.001 0.000 0.222 274 G HA3 -0.296 3.665 3.960 0.001 0.000 0.222 274 G C 1.018 176.057 174.900 0.233 0.000 1.102 274 G CA 1.079 46.289 45.100 0.184 0.000 0.742 274 G HN 0.638 nan 8.290 nan 0.000 0.577 275 D N -0.989 119.526 120.400 0.191 0.000 2.363 275 D HA 0.149 4.789 4.640 0.001 0.000 0.214 275 D C 1.336 177.829 176.300 0.323 0.000 1.093 275 D CA -0.021 54.093 54.000 0.190 0.000 0.837 275 D CB 0.430 41.291 40.800 0.102 0.000 0.948 275 D HN 0.195 nan 8.370 nan 0.000 0.507 276 V N -0.875 119.250 119.914 0.352 0.000 3.426 276 V HA 0.217 4.338 4.120 0.001 0.000 0.271 276 V C -0.287 175.888 176.094 0.135 0.000 1.530 276 V CA 0.680 63.154 62.300 0.289 0.000 1.021 276 V CB 0.917 32.813 31.823 0.121 0.000 0.824 276 V HN 0.147 nan 8.190 nan 0.000 0.432 277 T N 3.337 118.002 114.554 0.185 0.000 2.977 277 T HA 0.618 4.969 4.350 0.001 0.000 0.346 277 T C -0.917 173.997 174.700 0.356 0.000 1.140 277 T CA -0.159 61.962 62.100 0.034 0.000 1.040 277 T CB 0.294 69.139 68.868 -0.037 0.000 1.046 277 T HN 0.369 nan 8.240 nan 0.000 0.494 278 F N 1.031 121.151 119.950 0.284 0.000 2.643 278 F HA 0.923 5.450 4.527 0.001 0.000 0.314 278 F C -1.597 174.211 175.800 0.013 0.000 1.096 278 F CA -1.951 56.181 58.000 0.220 0.000 0.953 278 F CB 1.374 40.492 39.000 0.197 0.000 1.345 278 F HN 0.297 nan 8.300 nan 0.000 0.468 279 F N 0.616 120.322 119.950 -0.407 0.000 2.581 279 F HA 0.860 5.387 4.527 0.001 0.000 0.311 279 F C -0.657 174.718 175.800 -0.708 0.000 1.113 279 F CA -1.297 56.284 58.000 -0.698 0.000 0.935 279 F CB 1.956 40.223 39.000 -1.222 0.000 1.232 279 F HN 0.965 nan 8.300 nan 0.000 0.445 280 G N 2.194 110.221 108.800 -1.289 0.000 2.677 280 G HA2 0.802 4.762 3.960 0.001 0.000 0.291 280 G HA3 0.802 4.762 3.960 0.001 0.000 0.291 280 G C -2.443 171.748 174.900 -1.181 0.000 1.435 280 G CA -0.382 43.920 45.100 -1.330 0.000 0.826 280 G HN 1.146 nan 8.290 nan 0.000 0.491 281 A N 0.158 122.665 122.820 -0.522 0.000 2.455 281 A HA 0.802 5.123 4.320 0.001 0.000 0.300 281 A C -1.391 176.303 177.584 0.184 0.000 1.040 281 A CA -0.531 51.418 52.037 -0.147 0.000 0.697 281 A CB 1.752 20.607 19.000 -0.241 0.000 1.265 281 A HN 1.278 nan 8.150 nan 0.000 0.407 282 L N 1.970 123.425 121.223 0.387 0.000 2.356 282 L HA 0.566 4.906 4.340 0.001 0.000 0.277 282 L C -0.226 176.825 176.870 0.303 0.000 0.996 282 L CA -0.677 54.386 54.840 0.372 0.000 0.822 282 L CB 1.633 43.954 42.059 0.436 0.000 1.256 282 L HN 0.825 nan 8.230 nan 0.000 0.413 283 K N 5.728 126.199 120.400 0.118 0.000 2.316 283 K HA 0.365 4.686 4.320 0.001 0.000 0.289 283 K C -0.759 175.740 176.600 -0.168 0.000 1.070 283 K CA -0.533 55.573 56.287 -0.302 0.000 0.928 283 K CB 0.620 32.869 32.500 -0.419 0.000 1.039 283 K HN 0.635 nan 8.250 nan 0.000 0.480 284 L N 5.363 126.491 121.223 -0.159 0.000 2.455 284 L HA 0.045 4.386 4.340 0.001 0.000 0.272 284 L C 0.759 177.575 176.870 -0.090 0.000 1.174 284 L CA -0.464 54.339 54.840 -0.063 0.000 0.869 284 L CB 0.163 42.224 42.059 0.003 0.000 1.130 284 L HN 0.614 nan 8.230 nan 0.000 0.474 285 L N 0.000 121.184 121.223 -0.064 0.000 2.949 285 L HA 0.000 4.341 4.340 0.001 0.000 0.249 285 L CA 0.000 54.807 54.840 -0.056 0.000 0.813 285 L CB 0.000 42.033 42.059 -0.044 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502