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 1otz_1_E 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 0.000 176.094 176.094 0.000 0.000 1.182 142 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 143 T N 3.536 118.092 114.554 0.003 0.000 2.900 143 T HA 0.490 4.841 4.350 0.001 0.000 0.295 143 T C -0.701 174.005 174.700 0.009 0.000 1.044 143 T CA -0.530 61.575 62.100 0.009 0.000 0.995 143 T CB 2.398 71.277 68.868 0.017 0.000 1.072 143 T HN 0.686 nan 8.240 nan 0.000 0.473 144 Q N 2.385 122.196 119.800 0.017 0.000 2.390 144 Q HA 0.231 4.572 4.340 0.001 0.000 0.249 144 Q C -0.695 175.338 176.000 0.055 0.000 0.996 144 Q CA -0.681 55.135 55.803 0.020 0.000 0.899 144 Q CB 0.621 29.373 28.738 0.023 0.000 1.216 144 Q HN 0.512 nan 8.270 nan 0.000 0.465 145 D N 1.755 122.185 120.400 0.049 0.000 2.362 145 D HA 0.246 4.886 4.640 0.001 0.000 0.242 145 D C -0.122 176.252 176.300 0.123 0.000 1.132 145 D CA 0.040 54.092 54.000 0.085 0.000 0.907 145 D CB 0.811 41.657 40.800 0.077 0.000 1.195 145 D HN 0.602 nan 8.370 nan 0.000 0.429 146 C N -0.013 119.367 119.300 0.133 0.000 3.302 146 C HA 0.762 5.222 4.460 0.001 0.000 0.347 146 C C -1.187 173.752 174.990 -0.086 0.000 1.218 146 C CA -1.166 57.920 59.018 0.113 0.000 1.234 146 C CB 0.090 27.965 27.740 0.225 0.000 1.551 146 C HN 0.685 nan 8.230 nan 0.000 0.501 147 L N 1.414 122.485 121.223 -0.253 0.000 2.445 147 L HA 0.793 5.134 4.340 0.001 0.000 0.262 147 L C -0.967 175.535 176.870 -0.613 0.000 0.974 147 L CA -0.064 54.457 54.840 -0.531 0.000 0.822 147 L CB 2.009 43.858 42.059 -0.349 0.000 1.339 147 L HN 1.038 nan 8.230 nan 0.000 0.409 148 Q N 3.765 123.088 119.800 -0.794 0.000 2.372 148 Q HA 0.702 5.043 4.340 0.001 0.000 0.273 148 Q C -2.100 173.697 176.000 -0.337 0.000 1.078 148 Q CA -0.725 54.786 55.803 -0.486 0.000 0.806 148 Q CB 2.428 31.012 28.738 -0.256 0.000 1.332 148 Q HN 0.728 nan 8.270 nan 0.000 0.435 149 L N 4.311 125.362 121.223 -0.287 0.000 2.370 149 L HA 0.700 5.041 4.340 0.001 0.000 0.266 149 L C -0.463 176.452 176.870 0.075 0.000 1.002 149 L CA -1.063 53.684 54.840 -0.156 0.000 0.818 149 L CB 2.024 43.839 42.059 -0.406 0.000 1.325 149 L HN 0.674 nan 8.230 nan 0.000 0.418 150 I N -0.852 119.912 120.570 0.323 0.000 2.828 150 I HA 0.816 4.986 4.170 0.001 0.000 0.302 150 I C 0.039 176.496 176.117 0.566 0.000 1.101 150 I CA -0.999 60.587 61.300 0.476 0.000 1.031 150 I CB 2.068 40.251 38.000 0.305 0.000 1.231 150 I HN 0.628 nan 8.210 nan 0.000 0.427 151 A N 2.601 125.693 122.820 0.453 0.000 2.540 151 A HA 0.084 4.405 4.320 0.001 0.000 0.239 151 A C -0.253 177.382 177.584 0.085 0.000 1.061 151 A CA 0.322 52.424 52.037 0.109 0.000 0.758 151 A CB -0.155 18.833 19.000 -0.020 0.000 0.991 151 A HN 0.811 nan 8.150 nan 0.000 0.502 152 D N 1.669 122.072 120.400 0.004 0.000 2.467 152 D HA 0.297 4.937 4.640 0.001 0.000 0.220 152 D C 1.214 177.504 176.300 -0.017 0.000 1.103 152 D CA 0.335 54.346 54.000 0.018 0.000 0.886 152 D CB 0.344 41.157 40.800 0.022 0.000 1.025 152 D HN 0.383 nan 8.370 nan 0.000 0.514 153 S N 2.664 118.363 115.700 -0.001 0.000 2.537 153 S HA -0.114 4.356 4.470 0.001 0.000 0.240 153 S C 1.112 175.707 174.600 -0.010 0.000 0.981 153 S CA 0.386 58.580 58.200 -0.010 0.000 0.948 153 S CB 0.002 63.205 63.200 0.004 0.000 0.759 153 S HN 0.467 nan 8.310 nan 0.000 0.531 154 E N 1.077 121.274 120.200 -0.004 0.000 2.479 154 E HA 0.189 4.539 4.350 0.001 0.000 0.193 154 E C -0.138 176.455 176.600 -0.011 0.000 1.049 154 E CA 0.258 56.656 56.400 -0.003 0.000 0.870 154 E CB 0.414 30.117 29.700 0.006 0.000 0.944 154 E HN 0.442 nan 8.360 nan 0.000 0.492 155 T N 2.157 116.698 114.554 -0.023 0.000 2.907 155 T HA 0.399 4.750 4.350 0.001 0.000 0.292 155 T C -2.590 172.084 174.700 -0.043 0.000 1.043 155 T CA -1.346 60.736 62.100 -0.030 0.000 1.003 155 T CB 2.679 71.527 68.868 -0.033 0.000 1.084 155 T HN -0.065 nan 8.240 nan 0.000 0.483 156 P HA 0.268 nan 4.420 nan 0.000 0.281 156 P C -0.158 177.110 177.300 -0.053 0.000 1.249 156 P CA -0.465 62.611 63.100 -0.040 0.000 0.810 156 P CB 0.313 31.998 31.700 -0.026 0.000 1.008 157 T N -0.177 114.343 114.554 -0.057 0.000 2.946 157 T HA 0.176 4.527 4.350 0.001 0.000 0.311 157 T C 0.685 175.372 174.700 -0.021 0.000 1.063 157 T CA -0.321 61.742 62.100 -0.061 0.000 1.139 157 T CB -0.281 68.555 68.868 -0.054 0.000 0.994 157 T HN 0.213 nan 8.240 nan 0.000 0.547 158 I N 2.905 123.476 120.570 0.001 0.000 2.371 158 I HA 0.173 4.343 4.170 0.001 0.000 0.290 158 I C 0.526 176.712 176.117 0.115 0.000 1.028 158 I CA -0.668 60.655 61.300 0.037 0.000 1.345 158 I CB 0.931 38.942 38.000 0.019 0.000 1.407 158 I HN 0.534 nan 8.210 nan 0.000 0.501 159 Q N 6.846 126.696 119.800 0.082 0.000 2.307 159 Q HA 0.388 4.729 4.340 0.001 0.000 0.262 159 Q C -0.597 175.473 176.000 0.117 0.000 0.961 159 Q CA -0.376 55.494 55.803 0.111 0.000 0.882 159 Q CB 2.158 30.932 28.738 0.061 0.000 1.264 159 Q HN 0.515 nan 8.270 nan 0.000 0.446 160 K N 0.846 121.367 120.400 0.203 0.000 3.309 160 K HA 0.281 4.602 4.320 0.001 0.000 0.187 160 K C -0.308 176.417 176.600 0.209 0.000 1.085 160 K CA -0.262 56.130 56.287 0.175 0.000 0.867 160 K CB 1.043 33.637 32.500 0.157 0.000 0.846 160 K HN 0.930 nan 8.250 nan 0.000 0.522 161 G N 1.007 109.887 108.800 0.133 0.000 3.106 161 G HA2 -0.285 3.675 3.960 0.001 0.000 0.352 161 G HA3 -0.285 3.675 3.960 0.001 0.000 0.352 161 G C 0.378 175.320 174.900 0.070 0.000 0.563 161 G CA 0.393 45.545 45.100 0.086 0.000 0.945 161 G HN 0.365 nan 8.290 nan 0.000 0.470 162 S N 0.220 115.896 115.700 -0.040 0.000 1.811 162 S HA -0.264 4.207 4.470 0.001 0.000 0.234 162 S C 0.804 175.206 174.600 -0.330 0.000 0.947 162 S CA 2.089 60.148 58.200 -0.236 0.000 1.485 162 S CB -1.251 61.717 63.200 -0.386 0.000 1.892 162 S HN 1.364 nan 8.310 nan 0.000 0.542 163 Y N 1.031 121.356 120.300 0.041 0.000 2.528 163 Y HA 0.640 5.191 4.550 0.001 0.000 0.335 163 Y C 0.523 176.431 175.900 0.013 0.000 1.093 163 Y CA -0.615 57.473 58.100 -0.019 0.000 1.134 163 Y CB 1.704 40.150 38.460 -0.024 0.000 1.253 163 Y HN -0.002 nan 8.280 nan 0.000 0.478 164 T N 2.910 117.495 114.554 0.052 0.000 2.841 164 T HA 0.501 4.852 4.350 0.001 0.000 0.285 164 T C -1.284 173.319 174.700 -0.161 0.000 0.991 164 T CA -0.683 61.441 62.100 0.041 0.000 0.966 164 T CB 0.285 69.158 68.868 0.008 0.000 0.962 164 T HN 0.207 nan 8.240 nan 0.000 0.438 165 F N 1.555 121.478 119.950 -0.045 0.000 2.450 165 F HA 0.573 5.101 4.527 0.001 0.000 0.332 165 F C 0.306 175.952 175.800 -0.256 0.000 1.093 165 F CA -1.147 56.782 58.000 -0.118 0.000 1.003 165 F CB 1.221 40.167 39.000 -0.090 0.000 1.151 165 F HN 0.189 nan 8.300 nan 0.000 0.474 166 V N 4.599 124.323 119.914 -0.318 0.000 2.583 166 V HA 0.254 4.375 4.120 0.001 0.000 0.287 166 V C -2.008 173.561 176.094 -0.876 0.000 1.051 166 V CA -1.622 60.257 62.300 -0.701 0.000 1.010 166 V CB 1.011 32.099 31.823 -1.224 0.000 0.988 166 V HN 0.489 nan 8.190 nan 0.000 0.478 167 P HA 0.143 nan 4.420 nan 0.000 0.284 167 P C -0.903 176.176 177.300 -0.369 0.000 1.343 167 P CA -0.361 62.520 63.100 -0.365 0.000 0.826 167 P CB 0.235 31.822 31.700 -0.188 0.000 0.956 168 W N 4.058 125.382 121.300 0.040 0.000 2.237 168 W HA 0.455 5.115 4.660 0.001 0.000 0.335 168 W C 0.130 176.670 176.519 0.034 0.000 1.230 168 W CA -0.780 56.594 57.345 0.048 0.000 1.253 168 W CB 0.803 30.307 29.460 0.073 0.000 1.129 168 W HN 0.205 nan 8.180 nan 0.000 0.590 169 L N 3.645 125.085 121.223 0.362 0.000 2.410 169 L HA 0.468 4.808 4.340 0.001 0.000 0.270 169 L C -1.012 175.960 176.870 0.169 0.000 0.983 169 L CA -1.078 53.882 54.840 0.201 0.000 0.822 169 L CB 1.354 43.507 42.059 0.156 0.000 1.285 169 L HN 0.360 nan 8.230 nan 0.000 0.409 170 L N 3.337 124.620 121.223 0.100 0.000 2.534 170 L HA 0.196 4.537 4.340 0.001 0.000 0.271 170 L C 1.209 178.118 176.870 0.064 0.000 1.178 170 L CA 1.017 55.883 54.840 0.044 0.000 0.907 170 L CB 0.987 43.056 42.059 0.017 0.000 1.164 170 L HN 0.901 nan 8.230 nan 0.000 0.482 171 S N 5.166 120.895 115.700 0.048 0.000 2.356 171 S HA 0.191 4.662 4.470 0.001 0.000 0.219 171 S C 0.057 174.796 174.600 0.231 0.000 1.036 171 S CA 0.733 59.014 58.200 0.134 0.000 0.965 171 S CB -0.047 63.246 63.200 0.155 0.000 0.864 171 S HN 0.679 nan 8.310 nan 0.000 0.471 172 F N -0.227 119.730 119.950 0.011 0.000 2.725 172 F HA 0.612 5.140 4.527 0.001 0.000 0.311 172 F C -1.384 174.416 175.800 0.000 0.000 1.121 172 F CA -1.205 56.800 58.000 0.008 0.000 0.978 172 F CB 0.918 39.924 39.000 0.010 0.000 1.274 172 F HN -0.055 nan 8.300 nan 0.000 0.440 173 K N 3.799 124.232 120.400 0.054 0.000 2.507 173 K HA 0.575 4.896 4.320 0.001 0.000 0.252 173 K C -1.719 174.974 176.600 0.155 0.000 0.943 173 K CA -0.754 55.500 56.287 -0.055 0.000 0.808 173 K CB 1.950 34.423 32.500 -0.045 0.000 1.142 173 K HN 1.018 nan 8.250 nan 0.000 0.426 174 R N 3.056 123.660 120.500 0.173 0.000 2.534 174 R HA 0.511 4.852 4.340 0.001 0.000 0.301 174 R C -0.350 176.018 176.300 0.113 0.000 0.961 174 R CA 0.480 56.703 56.100 0.204 0.000 0.871 174 R CB 1.510 32.002 30.300 0.319 0.000 1.170 174 R HN 0.957 nan 8.270 nan 0.000 0.446 175 G N 1.421 110.270 108.800 0.083 0.000 2.660 175 G HA2 -0.296 3.665 3.960 0.001 0.000 0.215 175 G HA3 -0.296 3.665 3.960 0.001 0.000 0.215 175 G C 0.063 174.990 174.900 0.045 0.000 1.345 175 G CA 0.016 45.151 45.100 0.059 0.000 0.877 175 G HN 0.754 nan 8.290 nan 0.000 0.549 176 S N -1.647 114.078 115.700 0.041 0.000 2.666 176 S HA 0.593 5.064 4.470 0.001 0.000 0.239 176 S C 2.009 176.633 174.600 0.040 0.000 1.031 176 S CA 1.089 59.309 58.200 0.032 0.000 1.015 176 S CB 0.887 64.103 63.200 0.026 0.000 0.981 176 S HN 2.115 nan 8.310 nan 0.000 0.547 177 A N 1.473 124.333 122.820 0.067 0.000 2.016 177 A HA 0.487 4.808 4.320 0.001 0.000 0.217 177 A C 0.721 178.364 177.584 0.098 0.000 1.162 177 A CA 0.539 52.645 52.037 0.115 0.000 0.662 177 A CB -0.235 18.877 19.000 0.186 0.000 0.812 177 A HN 0.544 nan 8.150 nan 0.000 0.450 178 L N -0.864 120.387 121.223 0.048 0.000 2.370 178 L HA 0.619 4.960 4.340 0.001 0.000 0.266 178 L C -0.503 176.327 176.870 -0.067 0.000 1.002 178 L CA -0.522 54.295 54.840 -0.038 0.000 0.818 178 L CB 2.180 44.201 42.059 -0.063 0.000 1.325 178 L HN 0.194 nan 8.230 nan 0.000 0.418 179 E N 0.715 120.857 120.200 -0.096 0.000 2.408 179 E HA 0.271 4.622 4.350 0.001 0.000 0.275 179 E C -1.595 174.944 176.600 -0.102 0.000 0.935 179 E CA -0.766 55.585 56.400 -0.083 0.000 0.775 179 E CB 2.962 32.630 29.700 -0.054 0.000 1.277 179 E HN 0.454 nan 8.360 nan 0.000 0.455 180 E N 2.354 122.506 120.200 -0.080 0.000 2.197 180 E HA 0.230 4.581 4.350 0.001 0.000 0.281 180 E C -1.262 175.318 176.600 -0.034 0.000 0.995 180 E CA -0.317 56.044 56.400 -0.065 0.000 0.808 180 E CB 1.158 30.832 29.700 -0.044 0.000 1.093 180 E HN 0.286 nan 8.360 nan 0.000 0.394 181 K N 4.381 124.767 120.400 -0.023 0.000 2.637 181 K HA 0.099 4.420 4.320 0.001 0.000 0.248 181 K C -1.063 175.537 176.600 0.001 0.000 0.971 181 K CA -0.279 55.999 56.287 -0.015 0.000 0.858 181 K CB 0.754 33.236 32.500 -0.030 0.000 1.170 181 K HN 0.657 nan 8.250 nan 0.000 0.443 182 E N 3.234 123.438 120.200 0.006 0.000 2.210 182 E HA -0.351 3.999 4.350 0.001 0.000 0.201 182 E C -0.446 176.174 176.600 0.033 0.000 1.339 182 E CA 0.720 57.123 56.400 0.006 0.000 0.699 182 E CB -1.106 28.582 29.700 -0.020 0.000 1.126 182 E HN 0.900 nan 8.360 nan 0.000 0.355 183 N N -0.663 118.089 118.700 0.088 0.000 2.741 183 N HA -0.210 4.531 4.740 0.001 0.000 0.251 183 N C -0.716 174.955 175.510 0.270 0.000 1.112 183 N CA 1.792 54.964 53.050 0.203 0.000 0.750 183 N CB -0.168 38.409 38.487 0.150 0.000 1.119 183 N HN 0.356 nan 8.380 nan 0.000 0.561 184 K N 0.072 120.556 120.400 0.140 0.000 2.444 184 K HA 0.568 4.889 4.320 0.001 0.000 0.252 184 K C -0.262 176.341 176.600 0.005 0.000 0.993 184 K CA -0.683 55.676 56.287 0.120 0.000 0.847 184 K CB 1.700 34.240 32.500 0.067 0.000 1.340 184 K HN -0.006 nan 8.250 nan 0.000 0.446 185 I N 2.660 123.196 120.570 -0.056 0.000 2.315 185 I HA 0.175 4.346 4.170 0.001 0.000 0.291 185 I C -0.762 175.255 176.117 -0.166 0.000 1.006 185 I CA -0.826 60.356 61.300 -0.197 0.000 1.265 185 I CB 0.922 38.681 38.000 -0.400 0.000 1.387 185 I HN 0.257 nan 8.210 nan 0.000 0.475 186 L N 8.588 129.721 121.223 -0.151 0.000 2.282 186 L HA 0.462 4.802 4.340 0.001 0.000 0.288 186 L C -0.406 176.366 176.870 -0.164 0.000 1.033 186 L CA -0.265 54.494 54.840 -0.135 0.000 0.807 186 L CB 1.539 43.543 42.059 -0.091 0.000 1.209 186 L HN 0.261 nan 8.230 nan 0.000 0.423 187 V N 6.237 126.037 119.914 -0.190 0.000 2.498 187 V HA 0.348 4.468 4.120 0.001 0.000 0.279 187 V C 0.732 176.768 176.094 -0.096 0.000 1.048 187 V CA -0.422 61.757 62.300 -0.201 0.000 0.967 187 V CB 1.029 32.683 31.823 -0.282 0.000 0.988 187 V HN 0.775 nan 8.190 nan 0.000 0.473 188 K N 2.748 123.129 120.400 -0.033 0.000 2.402 188 K HA 0.378 4.699 4.320 0.001 0.000 0.204 188 K C -0.023 176.595 176.600 0.029 0.000 1.056 188 K CA 0.095 56.378 56.287 -0.007 0.000 1.069 188 K CB 1.207 33.706 32.500 -0.001 0.000 0.888 188 K HN 0.703 nan 8.250 nan 0.000 0.546 189 E N 0.920 121.168 120.200 0.079 0.000 2.287 189 E HA 0.171 4.521 4.350 0.001 0.000 0.274 189 E C -1.246 175.447 176.600 0.155 0.000 0.896 189 E CA -0.235 56.224 56.400 0.099 0.000 0.788 189 E CB 1.864 31.625 29.700 0.101 0.000 1.244 189 E HN -0.143 nan 8.360 nan 0.000 0.408 190 T N 1.549 116.153 114.554 0.083 0.000 2.946 190 T HA 0.451 4.801 4.350 0.001 0.000 0.311 190 T C 0.350 175.097 174.700 0.078 0.000 1.063 190 T CA 0.543 62.690 62.100 0.078 0.000 1.139 190 T CB 0.784 69.662 68.868 0.016 0.000 0.994 190 T HN 0.717 nan 8.240 nan 0.000 0.547 191 G N 1.113 109.968 108.800 0.092 0.000 2.317 191 G HA2 0.370 4.331 3.960 0.001 0.000 0.293 191 G HA3 0.370 4.331 3.960 0.001 0.000 0.293 191 G C -2.239 172.581 174.900 -0.133 0.000 1.287 191 G CA -0.992 44.049 45.100 -0.100 0.000 0.850 191 G HN 0.486 nan 8.290 nan 0.000 0.515 192 Y N -0.118 120.138 120.300 -0.074 0.000 2.326 192 Y HA 0.731 5.281 4.550 0.001 0.000 0.337 192 Y C -0.101 175.731 175.900 -0.114 0.000 1.023 192 Y CA -0.258 57.866 58.100 0.039 0.000 1.143 192 Y CB 1.274 39.751 38.460 0.028 0.000 1.183 192 Y HN 0.369 nan 8.280 nan 0.000 0.485 193 F N 2.756 122.857 119.950 0.252 0.000 2.579 193 F HA 0.429 4.956 4.527 0.001 0.000 0.324 193 F C -0.850 175.122 175.800 0.286 0.000 1.058 193 F CA -1.521 56.608 58.000 0.216 0.000 0.944 193 F CB 1.309 40.377 39.000 0.114 0.000 1.245 193 F HN 0.254 nan 8.300 nan 0.000 0.477 194 F N 4.008 124.151 119.950 0.323 0.000 2.361 194 F HA 0.667 5.194 4.527 0.001 0.000 0.364 194 F C -0.891 175.074 175.800 0.275 0.000 1.117 194 F CA -1.022 57.126 58.000 0.247 0.000 1.071 194 F CB 0.185 39.295 39.000 0.183 0.000 1.188 194 F HN 0.234 nan 8.300 nan 0.000 0.464 195 I N 7.491 127.888 120.570 -0.287 0.000 2.460 195 I HA 0.393 4.563 4.170 0.001 0.000 0.298 195 I C -1.108 174.714 176.117 -0.493 0.000 0.989 195 I CA -1.085 60.053 61.300 -0.271 0.000 1.173 195 I CB 1.509 39.502 38.000 -0.011 0.000 1.338 195 I HN 0.599 nan 8.210 nan 0.000 0.456 196 Y N 2.579 122.641 120.300 -0.397 0.000 2.571 196 Y HA 0.910 5.461 4.550 0.001 0.000 0.341 196 Y C -0.555 175.266 175.900 -0.131 0.000 1.076 196 Y CA -1.184 56.671 58.100 -0.409 0.000 1.029 196 Y CB 1.797 40.063 38.460 -0.323 0.000 1.308 196 Y HN 0.629 nan 8.280 nan 0.000 0.461 197 G N 1.799 110.475 108.800 -0.207 0.000 2.759 197 G HA2 0.493 4.454 3.960 0.001 0.000 0.297 197 G HA3 0.493 4.454 3.960 0.001 0.000 0.297 197 G C -2.571 172.132 174.900 -0.329 0.000 1.434 197 G CA -0.950 44.045 45.100 -0.174 0.000 0.980 197 G HN 0.891 nan 8.290 nan 0.000 0.531 198 Q N 0.762 120.237 119.800 -0.542 0.000 2.359 198 Q HA 0.731 5.072 4.340 0.001 0.000 0.274 198 Q C -1.790 173.920 176.000 -0.483 0.000 1.074 198 Q CA -0.726 54.805 55.803 -0.454 0.000 0.810 198 Q CB 2.941 31.373 28.738 -0.510 0.000 1.342 198 Q HN 0.482 nan 8.270 nan 0.000 0.427 199 V N 3.355 123.094 119.914 -0.293 0.000 2.789 199 V HA 0.448 4.569 4.120 0.001 0.000 0.311 199 V C -1.194 174.691 176.094 -0.348 0.000 1.073 199 V CA -0.909 61.149 62.300 -0.404 0.000 0.921 199 V CB 1.858 33.301 31.823 -0.633 0.000 1.009 199 V HN 0.773 nan 8.190 nan 0.000 0.426 200 L N 4.988 125.997 121.223 -0.356 0.000 2.262 200 L HA 0.576 4.917 4.340 0.001 0.000 0.288 200 L C -1.084 175.589 176.870 -0.328 0.000 1.035 200 L CA -0.061 54.656 54.840 -0.204 0.000 0.820 200 L CB 0.344 42.357 42.059 -0.077 0.000 1.204 200 L HN 0.540 nan 8.230 nan 0.000 0.424 201 Y N 2.539 122.845 120.300 0.009 0.000 2.313 201 Y HA 0.432 4.983 4.550 0.001 0.000 0.332 201 Y C 1.346 177.245 175.900 -0.001 0.000 1.071 201 Y CA -0.038 58.061 58.100 -0.002 0.000 1.169 201 Y CB 1.505 39.961 38.460 -0.006 0.000 1.192 201 Y HN 0.673 nan 8.280 nan 0.000 0.487 202 T N -2.348 112.277 114.554 0.119 0.000 3.288 202 T HA 0.127 4.478 4.350 0.001 0.000 0.293 202 T C -0.381 174.362 174.700 0.072 0.000 1.008 202 T CA -0.555 61.589 62.100 0.072 0.000 0.929 202 T CB -0.157 68.731 68.868 0.032 0.000 1.152 202 T HN 0.515 nan 8.240 nan 0.000 0.517 203 D N 1.243 121.706 120.400 0.104 0.000 2.255 203 D HA 0.313 4.954 4.640 0.001 0.000 0.249 203 D C 0.742 177.070 176.300 0.046 0.000 1.078 203 D CA -0.388 53.655 54.000 0.072 0.000 0.896 203 D CB 2.017 42.870 40.800 0.088 0.000 1.194 203 D HN 0.026 nan 8.370 nan 0.000 0.429 204 K N 0.656 121.077 120.400 0.036 0.000 2.366 204 K HA 0.039 4.360 4.320 0.001 0.000 0.198 204 K C 0.350 176.973 176.600 0.039 0.000 1.044 204 K CA 0.277 56.584 56.287 0.033 0.000 0.973 204 K CB -0.060 32.459 32.500 0.031 0.000 0.767 204 K HN 0.359 nan 8.250 nan 0.000 0.475 205 T N 1.081 115.657 114.554 0.035 0.000 2.939 205 T HA -0.136 4.215 4.350 0.001 0.000 0.312 205 T C 0.926 175.660 174.700 0.057 0.000 1.064 205 T CA 0.654 62.791 62.100 0.063 0.000 1.136 205 T CB 0.141 69.024 68.868 0.025 0.000 1.035 205 T HN 0.404 nan 8.240 nan 0.000 0.538 206 Y N 1.410 121.687 120.300 -0.038 0.000 2.241 206 Y HA 0.159 4.709 4.550 0.001 0.000 0.286 206 Y C 0.651 176.518 175.900 -0.056 0.000 1.166 206 Y CA 0.532 58.609 58.100 -0.039 0.000 1.203 206 Y CB 0.071 38.511 38.460 -0.035 0.000 0.977 206 Y HN 0.608 nan 8.280 nan 0.000 0.529 207 A N 1.442 123.725 122.820 -0.894 0.000 2.437 207 A HA 0.647 4.968 4.320 0.001 0.000 0.293 207 A C -0.939 176.311 177.584 -0.557 0.000 1.038 207 A CA -0.918 50.633 52.037 -0.810 0.000 0.708 207 A CB 1.047 19.341 19.000 -1.178 0.000 1.251 207 A HN 0.203 nan 8.150 nan 0.000 0.409 208 M N 0.978 120.280 119.600 -0.498 0.000 2.777 208 M HA 0.893 5.374 4.480 0.001 0.000 0.307 208 M C 0.504 176.326 176.300 -0.797 0.000 1.228 208 M CA -0.129 54.771 55.300 -0.667 0.000 0.871 208 M CB 1.669 33.762 32.600 -0.845 0.000 1.721 208 M HN 1.587 nan 8.290 nan 0.000 0.487 209 G N 0.172 108.401 108.800 -0.951 0.000 2.320 209 G HA2 0.459 4.420 3.960 0.001 0.000 0.297 209 G HA3 0.459 4.420 3.960 0.001 0.000 0.297 209 G C -2.006 172.835 174.900 -0.098 0.000 1.344 209 G CA -0.778 44.006 45.100 -0.526 0.000 0.851 209 G HN 1.084 nan 8.290 nan 0.000 0.567 210 H N -2.115 116.957 119.070 0.003 0.000 2.960 210 H HA 0.835 5.392 4.556 0.001 0.000 0.338 210 H C -0.981 174.328 175.328 -0.032 0.000 1.261 210 H CA -1.291 54.761 56.048 0.007 0.000 1.136 210 H CB 1.553 31.339 29.762 0.039 0.000 1.875 210 H HN 0.553 nan 8.280 nan 0.000 0.550 211 L N 1.423 122.684 121.223 0.063 0.000 2.362 211 L HA 0.480 4.820 4.340 0.001 0.000 0.275 211 L C -0.730 176.147 176.870 0.011 0.000 0.998 211 L CA -0.852 53.992 54.840 0.008 0.000 0.820 211 L CB 2.088 44.133 42.059 -0.023 0.000 1.270 211 L HN 0.526 nan 8.230 nan 0.000 0.415 212 I N 3.213 123.814 120.570 0.051 0.000 2.307 212 I HA 0.257 4.428 4.170 0.001 0.000 0.287 212 I C -0.150 175.979 176.117 0.019 0.000 1.054 212 I CA -0.156 61.177 61.300 0.054 0.000 1.218 212 I CB 0.992 39.134 38.000 0.236 0.000 1.398 212 I HN 0.651 nan 8.210 nan 0.000 0.475 213 Q N 5.883 125.677 119.800 -0.010 0.000 2.248 213 Q HA 0.601 4.942 4.340 0.001 0.000 0.263 213 Q C -0.423 175.569 176.000 -0.012 0.000 1.007 213 Q CA -0.980 54.803 55.803 -0.033 0.000 0.877 213 Q CB 2.737 31.446 28.738 -0.049 0.000 1.315 213 Q HN 0.477 nan 8.270 nan 0.000 0.454 214 R N 1.044 121.519 120.500 -0.042 0.000 2.480 214 R HA 0.314 4.655 4.340 0.001 0.000 0.306 214 R C -1.192 175.081 176.300 -0.044 0.000 0.958 214 R CA -0.567 55.505 56.100 -0.046 0.000 0.861 214 R CB 0.941 31.202 30.300 -0.065 0.000 1.171 214 R HN 0.485 nan 8.270 nan 0.000 0.445 215 K N 4.409 124.782 120.400 -0.045 0.000 2.296 215 K HA 0.199 4.520 4.320 0.001 0.000 0.257 215 K C -0.621 175.945 176.600 -0.057 0.000 1.088 215 K CA -0.479 55.782 56.287 -0.045 0.000 0.980 215 K CB 1.374 33.850 32.500 -0.041 0.000 1.430 215 K HN 0.396 nan 8.250 nan 0.000 0.441 216 K N 1.155 121.527 120.400 -0.047 0.000 2.489 216 K HA -0.062 4.258 4.320 0.001 0.000 0.278 216 K C 1.035 177.598 176.600 -0.062 0.000 1.000 216 K CA -0.185 56.073 56.287 -0.049 0.000 1.012 216 K CB 0.981 33.476 32.500 -0.010 0.000 0.903 216 K HN 0.247 nan 8.250 nan 0.000 0.485 217 V N 3.697 123.545 119.914 -0.110 0.000 2.878 217 V HA -0.065 4.056 4.120 0.001 0.000 0.250 217 V C 0.106 176.191 176.094 -0.015 0.000 1.075 217 V CA 0.952 63.182 62.300 -0.116 0.000 1.096 217 V CB -0.185 31.502 31.823 -0.226 0.000 0.724 217 V HN 0.654 nan 8.190 nan 0.000 0.467 218 H N -0.501 118.515 119.070 -0.090 0.000 2.504 218 H HA 0.623 5.180 4.556 0.001 0.000 0.322 218 H C -0.990 174.204 175.328 -0.222 0.000 1.055 218 H CA -0.767 55.174 56.048 -0.179 0.000 1.231 218 H CB 1.690 31.410 29.762 -0.072 0.000 1.417 218 H HN 0.171 nan 8.280 nan 0.000 0.472 219 V N 4.883 124.619 119.914 -0.298 0.000 2.638 219 V HA 0.307 4.428 4.120 0.001 0.000 0.306 219 V C -0.852 174.939 176.094 -0.505 0.000 1.052 219 V CA -0.827 61.328 62.300 -0.242 0.000 0.885 219 V CB 1.445 33.200 31.823 -0.114 0.000 0.999 219 V HN 0.546 nan 8.190 nan 0.000 0.424 220 F N 1.876 121.832 119.950 0.011 0.000 2.532 220 F HA 0.781 5.309 4.527 0.001 0.000 0.321 220 F C 1.188 176.988 175.800 0.000 0.000 1.089 220 F CA 0.410 58.409 58.000 -0.002 0.000 0.926 220 F CB 1.828 40.825 39.000 -0.005 0.000 1.168 220 F HN 0.841 nan 8.300 nan 0.000 0.459 221 G N 2.318 111.218 108.800 0.165 0.000 2.684 221 G HA2 -0.397 3.564 3.960 0.001 0.000 0.332 221 G HA3 -0.397 3.564 3.960 0.001 0.000 0.332 221 G C 0.576 175.514 174.900 0.062 0.000 1.306 221 G CA 0.816 45.974 45.100 0.096 0.000 1.002 221 G HN 0.893 nan 8.290 nan 0.000 0.545 222 D N 1.647 122.081 120.400 0.056 0.000 2.352 222 D HA 0.161 4.802 4.640 0.001 0.000 0.236 222 D C 0.714 177.040 176.300 0.043 0.000 1.148 222 D CA 0.472 54.496 54.000 0.039 0.000 0.844 222 D CB -0.307 40.511 40.800 0.031 0.000 0.933 222 D HN 0.669 nan 8.370 nan 0.000 0.507 223 E N 0.205 120.443 120.200 0.062 0.000 2.418 223 E HA 0.175 4.526 4.350 0.001 0.000 0.261 223 E C -0.092 176.529 176.600 0.036 0.000 1.070 223 E CA -0.215 56.223 56.400 0.063 0.000 0.931 223 E CB 1.095 30.858 29.700 0.104 0.000 0.954 223 E HN 0.269 nan 8.360 nan 0.000 0.439 224 L N 2.114 123.354 121.223 0.029 0.000 2.292 224 L HA 0.062 4.403 4.340 0.001 0.000 0.284 224 L C 1.482 178.358 176.870 0.009 0.000 1.065 224 L CA -0.190 54.659 54.840 0.015 0.000 0.806 224 L CB 1.397 43.463 42.059 0.012 0.000 1.175 224 L HN 0.618 nan 8.230 nan 0.000 0.431 225 S N 2.807 118.507 115.700 -0.001 0.000 2.453 225 S HA -0.030 4.441 4.470 0.001 0.000 0.231 225 S C 0.338 174.929 174.600 -0.016 0.000 1.005 225 S CA 0.192 58.386 58.200 -0.010 0.000 0.949 225 S CB -0.069 63.120 63.200 -0.018 0.000 0.774 225 S HN 0.399 nan 8.310 nan 0.000 0.510 226 L N 2.242 123.456 121.223 -0.014 0.000 2.298 226 L HA 0.629 4.970 4.340 0.001 0.000 0.284 226 L C -1.130 175.724 176.870 -0.025 0.000 1.013 226 L CA -0.542 54.284 54.840 -0.023 0.000 0.824 226 L CB 1.753 43.797 42.059 -0.024 0.000 1.221 226 L HN 0.023 nan 8.230 nan 0.000 0.418 227 V N 3.435 123.326 119.914 -0.038 0.000 2.555 227 V HA 0.479 4.600 4.120 0.001 0.000 0.302 227 V C -0.014 176.034 176.094 -0.076 0.000 1.038 227 V CA -0.611 61.659 62.300 -0.051 0.000 0.887 227 V CB 2.107 33.897 31.823 -0.055 0.000 0.991 227 V HN 0.758 nan 8.190 nan 0.000 0.434 228 T N 6.201 120.706 114.554 -0.082 0.000 2.727 228 T HA 0.388 4.739 4.350 0.001 0.000 0.298 228 T C 1.197 175.779 174.700 -0.196 0.000 0.942 228 T CA -0.184 61.854 62.100 -0.103 0.000 0.997 228 T CB 0.728 69.557 68.868 -0.065 0.000 0.917 228 T HN 0.419 nan 8.240 nan 0.000 0.487 229 L N 2.366 123.401 121.223 -0.313 0.000 2.068 229 L HA 0.262 4.602 4.340 0.001 0.000 0.204 229 L C -0.130 176.116 176.870 -1.040 0.000 1.076 229 L CA 1.156 55.543 54.840 -0.756 0.000 0.753 229 L CB 0.023 41.531 42.059 -0.919 0.000 0.910 229 L HN 0.529 nan 8.230 nan 0.000 0.439 230 F N -1.097 118.845 119.950 -0.013 0.000 2.619 230 F HA 0.504 5.032 4.527 0.001 0.000 0.308 230 F C -0.290 175.476 175.800 -0.056 0.000 1.097 230 F CA -1.043 56.941 58.000 -0.026 0.000 0.953 230 F CB 1.470 40.453 39.000 -0.028 0.000 1.287 230 F HN -0.149 nan 8.300 nan 0.000 0.446 231 R N 0.787 121.346 120.500 0.099 0.000 2.574 231 R HA 0.805 5.146 4.340 0.001 0.000 0.288 231 R C -2.015 174.218 176.300 -0.112 0.000 1.004 231 R CA -0.521 55.553 56.100 -0.044 0.000 0.895 231 R CB 1.409 31.677 30.300 -0.054 0.000 1.191 231 R HN 0.804 nan 8.270 nan 0.000 0.444 232 c N 4.638 123.052 118.600 -0.310 0.000 2.358 232 c HA 0.793 5.364 4.570 0.001 0.000 0.342 232 c C -0.102 173.812 174.090 -0.293 0.000 1.234 232 c CA -0.505 55.638 56.329 -0.311 0.000 1.969 232 c CB 0.370 42.575 42.510 -0.509 0.000 2.346 232 c HN 0.906 nan 8.230 nan 0.000 0.525 233 I N 4.981 125.437 120.570 -0.190 0.000 2.680 233 I HA 0.405 4.576 4.170 0.001 0.000 0.291 233 I C -1.760 174.255 176.117 -0.171 0.000 1.244 233 I CA -0.147 61.023 61.300 -0.216 0.000 1.042 233 I CB 1.770 39.656 38.000 -0.191 0.000 1.277 233 I HN 0.577 nan 8.210 nan 0.000 0.423 234 Q N 5.582 125.249 119.800 -0.223 0.000 2.347 234 Q HA 0.442 4.783 4.340 0.001 0.000 0.271 234 Q C -1.272 174.612 176.000 -0.193 0.000 1.064 234 Q CA -0.864 54.846 55.803 -0.156 0.000 0.800 234 Q CB 2.667 31.352 28.738 -0.089 0.000 1.304 234 Q HN 0.611 nan 8.270 nan 0.000 0.438 235 N N 2.215 120.836 118.700 -0.132 0.000 2.530 235 N HA 0.292 5.033 4.740 0.001 0.000 0.273 235 N C -0.316 175.145 175.510 -0.082 0.000 1.173 235 N CA 0.208 53.183 53.050 -0.125 0.000 0.967 235 N CB 0.712 39.166 38.487 -0.055 0.000 1.109 235 N HN 0.393 nan 8.380 nan 0.000 0.453 236 M N 2.268 121.823 119.600 -0.076 0.000 2.578 236 M HA 0.510 4.991 4.480 0.001 0.000 0.321 236 M C -1.999 174.305 176.300 0.007 0.000 1.182 236 M CA -1.976 53.307 55.300 -0.028 0.000 0.965 236 M CB 1.076 33.655 32.600 -0.034 0.000 1.694 236 M HN 0.303 nan 8.290 nan 0.000 0.461 237 P HA 0.380 nan 4.420 nan 0.000 0.284 237 P C -0.440 176.877 177.300 0.027 0.000 1.292 237 P CA -0.255 62.859 63.100 0.024 0.000 0.800 237 P CB 1.368 33.081 31.700 0.022 0.000 1.188 238 E N -1.171 119.045 120.200 0.026 0.000 2.472 238 E HA 0.075 4.425 4.350 0.001 0.000 0.196 238 E C -0.164 176.449 176.600 0.022 0.000 1.033 238 E CA 0.432 56.848 56.400 0.025 0.000 0.886 238 E CB 0.246 29.959 29.700 0.023 0.000 0.944 238 E HN 0.516 nan 8.360 nan 0.000 0.492 239 T N -1.108 113.458 114.554 0.021 0.000 2.881 239 T HA 0.457 4.808 4.350 0.001 0.000 0.291 239 T C 0.055 174.768 174.700 0.021 0.000 0.990 239 T CA -0.827 61.284 62.100 0.019 0.000 0.976 239 T CB 1.140 70.018 68.868 0.016 0.000 0.970 239 T HN 0.099 nan 8.240 nan 0.000 0.438 240 L N 0.649 121.885 121.223 0.022 0.000 3.573 240 L HA -0.094 4.246 4.340 0.001 0.000 0.578 240 L C -2.444 174.444 176.870 0.029 0.000 1.299 240 L CA -0.595 54.259 54.840 0.023 0.000 0.914 240 L CB -1.490 40.582 42.059 0.021 0.000 1.563 240 L HN 0.518 nan 8.230 nan 0.000 0.860 241 P HA 0.233 nan 4.420 nan 0.000 0.271 241 P C -0.442 176.888 177.300 0.051 0.000 1.233 241 P CA 0.149 63.274 63.100 0.042 0.000 0.764 241 P CB 0.595 32.323 31.700 0.046 0.000 0.825 242 N N 2.272 121.005 118.700 0.055 0.000 2.751 242 N HA 0.213 4.953 4.740 0.001 0.000 0.234 242 N C -1.337 174.217 175.510 0.072 0.000 1.403 242 N CA -0.473 52.612 53.050 0.060 0.000 0.747 242 N CB 0.261 38.775 38.487 0.044 0.000 1.326 242 N HN 0.191 nan 8.380 nan 0.000 0.532 243 N N 0.489 119.253 118.700 0.107 0.000 2.354 243 N HA 0.368 5.108 4.740 0.001 0.000 0.287 243 N C -0.657 174.960 175.510 0.178 0.000 1.016 243 N CA -0.368 52.755 53.050 0.121 0.000 0.871 243 N CB 1.727 40.276 38.487 0.103 0.000 1.299 243 N HN 0.418 nan 8.380 nan 0.000 0.482 244 S N 0.269 116.055 115.700 0.143 0.000 2.672 244 S HA 0.596 5.067 4.470 0.001 0.000 0.276 244 S C -0.212 174.513 174.600 0.209 0.000 1.207 244 S CA -0.567 57.722 58.200 0.148 0.000 1.002 244 S CB 1.452 64.719 63.200 0.112 0.000 0.998 244 S HN 0.551 nan 8.310 nan 0.000 0.542 245 c N 2.363 121.116 118.600 0.255 0.000 2.505 245 c HA 0.658 5.228 4.570 0.001 0.000 0.342 245 c C -1.443 172.845 174.090 0.329 0.000 1.121 245 c CA -0.569 55.935 56.329 0.292 0.000 1.306 245 c CB -0.111 42.626 42.510 0.379 0.000 1.897 245 c HN 0.908 nan 8.230 nan 0.000 0.446 246 Y N 3.663 124.042 120.300 0.131 0.000 2.429 246 Y HA 0.778 5.329 4.550 0.001 0.000 0.342 246 Y C -0.160 175.797 175.900 0.095 0.000 1.004 246 Y CA -0.081 58.092 58.100 0.122 0.000 1.075 246 Y CB 1.766 40.297 38.460 0.117 0.000 1.214 246 Y HN 0.620 nan 8.280 nan 0.000 0.455 247 S N 3.468 119.000 115.700 -0.280 0.000 2.535 247 S HA 0.901 5.371 4.470 0.001 0.000 0.272 247 S C -1.854 172.447 174.600 -0.498 0.000 1.149 247 S CA 0.033 58.127 58.200 -0.178 0.000 0.888 247 S CB 0.795 63.951 63.200 -0.072 0.000 1.110 247 S HN 1.305 nan 8.310 nan 0.000 0.463 248 A N 2.128 124.687 122.820 -0.435 0.000 2.604 248 A HA 0.979 5.300 4.320 0.001 0.000 0.295 248 A C -0.126 176.943 177.584 -0.859 0.000 1.067 248 A CA -0.112 51.503 52.037 -0.703 0.000 0.683 248 A CB 1.115 19.836 19.000 -0.466 0.000 1.281 248 A HN 1.619 nan 8.150 nan 0.000 0.407 249 G N -0.444 107.597 108.800 -1.264 0.000 2.606 249 G HA2 0.589 4.550 3.960 0.001 0.000 0.300 249 G HA3 0.589 4.550 3.960 0.001 0.000 0.300 249 G C -1.536 173.320 174.900 -0.072 0.000 1.360 249 G CA -0.581 44.126 45.100 -0.655 0.000 0.783 249 G HN 0.788 nan 8.290 nan 0.000 0.484 250 I N 0.660 121.438 120.570 0.347 0.000 2.460 250 I HA 0.676 4.847 4.170 0.001 0.000 0.298 250 I C 0.345 176.744 176.117 0.469 0.000 0.989 250 I CA -0.696 60.857 61.300 0.421 0.000 1.173 250 I CB 1.877 40.084 38.000 0.346 0.000 1.338 250 I HN 0.738 nan 8.210 nan 0.000 0.456 251 A N 4.742 127.822 122.820 0.434 0.000 2.572 251 A HA 0.686 5.007 4.320 0.001 0.000 0.295 251 A C -1.182 176.614 177.584 0.353 0.000 1.072 251 A CA -0.760 51.476 52.037 0.332 0.000 0.691 251 A CB 1.844 20.972 19.000 0.212 0.000 1.291 251 A HN 0.602 nan 8.150 nan 0.000 0.404 252 K N 1.402 121.946 120.400 0.241 0.000 2.227 252 K HA 0.687 5.007 4.320 0.001 0.000 0.280 252 K C -1.411 175.213 176.600 0.040 0.000 1.041 252 K CA 0.057 56.379 56.287 0.058 0.000 0.905 252 K CB 0.239 32.696 32.500 -0.072 0.000 1.068 252 K HN 0.559 nan 8.250 nan 0.000 0.470 253 L N 2.851 124.119 121.223 0.074 0.000 2.346 253 L HA 0.511 4.851 4.340 0.001 0.000 0.274 253 L C -0.329 176.532 176.870 -0.015 0.000 1.007 253 L CA -1.191 53.636 54.840 -0.022 0.000 0.818 253 L CB 2.015 43.942 42.059 -0.219 0.000 1.284 253 L HN 0.657 nan 8.230 nan 0.000 0.424 254 E N 1.237 121.394 120.200 -0.073 0.000 2.214 254 E HA 0.135 4.485 4.350 0.001 0.000 0.274 254 E C -0.635 175.895 176.600 -0.117 0.000 0.977 254 E CA -0.565 55.784 56.400 -0.084 0.000 0.827 254 E CB 1.397 31.020 29.700 -0.127 0.000 1.130 254 E HN 0.448 nan 8.360 nan 0.000 0.394 255 E N 2.250 122.398 120.200 -0.086 0.000 2.498 255 E HA 0.083 4.433 4.350 0.001 0.000 0.252 255 E C 0.237 176.753 176.600 -0.141 0.000 1.025 255 E CA 1.129 57.481 56.400 -0.081 0.000 0.938 255 E CB -0.314 29.363 29.700 -0.038 0.000 0.947 255 E HN 0.784 nan 8.360 nan 0.000 0.478 256 G N 4.287 113.008 108.800 -0.131 0.000 2.284 256 G HA2 -0.182 3.778 3.960 0.001 0.000 0.201 256 G HA3 -0.182 3.778 3.960 0.001 0.000 0.201 256 G C -0.118 174.697 174.900 -0.142 0.000 0.998 256 G CA -0.088 44.931 45.100 -0.136 0.000 0.651 256 G HN 0.608 nan 8.290 nan 0.000 0.489 257 D N 1.376 121.680 120.400 -0.160 0.000 2.357 257 D HA 0.514 5.155 4.640 0.001 0.000 0.242 257 D C 0.486 176.705 176.300 -0.136 0.000 1.153 257 D CA 0.479 54.393 54.000 -0.144 0.000 0.918 257 D CB 0.784 41.493 40.800 -0.152 0.000 1.181 257 D HN 0.538 nan 8.370 nan 0.000 0.435 258 E N 0.202 120.339 120.200 -0.106 0.000 2.248 258 E HA 0.464 4.814 4.350 0.001 0.000 0.267 258 E C -0.657 175.907 176.600 -0.060 0.000 0.877 258 E CA -0.678 55.669 56.400 -0.088 0.000 0.759 258 E CB 2.065 31.731 29.700 -0.056 0.000 1.182 258 E HN 0.181 nan 8.360 nan 0.000 0.418 259 L N 2.815 124.010 121.223 -0.046 0.000 2.317 259 L HA 0.435 4.776 4.340 0.001 0.000 0.281 259 L C -0.297 176.692 176.870 0.198 0.000 1.024 259 L CA -0.624 54.247 54.840 0.051 0.000 0.810 259 L CB 1.365 43.423 42.059 -0.002 0.000 1.240 259 L HN 0.554 nan 8.230 nan 0.000 0.427 260 Q N 3.177 123.102 119.800 0.208 0.000 2.379 260 Q HA 0.621 4.962 4.340 0.001 0.000 0.278 260 Q C -1.555 174.402 176.000 -0.071 0.000 1.068 260 Q CA -0.872 55.042 55.803 0.186 0.000 0.816 260 Q CB 2.984 31.839 28.738 0.195 0.000 1.387 260 Q HN 0.599 nan 8.270 nan 0.000 0.413 261 L N 1.958 123.007 121.223 -0.290 0.000 2.280 261 L HA 0.867 5.208 4.340 0.001 0.000 0.287 261 L C -1.336 175.380 176.870 -0.255 0.000 1.023 261 L CA -0.505 54.063 54.840 -0.453 0.000 0.819 261 L CB 1.171 42.707 42.059 -0.872 0.000 1.212 261 L HN 0.919 nan 8.230 nan 0.000 0.420 262 A N 6.357 128.991 122.820 -0.311 0.000 2.342 262 A HA 0.695 5.016 4.320 0.001 0.000 0.323 262 A C -0.750 176.683 177.584 -0.252 0.000 1.125 262 A CA -0.579 51.102 52.037 -0.593 0.000 0.785 262 A CB 1.039 19.568 19.000 -0.785 0.000 1.221 262 A HN 0.716 nan 8.150 nan 0.000 0.463 263 I N 4.120 124.549 120.570 -0.236 0.000 2.306 263 I HA 0.271 4.442 4.170 0.001 0.000 0.288 263 I C -1.905 174.249 176.117 0.061 0.000 1.036 263 I CA -1.932 59.369 61.300 0.002 0.000 1.221 263 I CB 1.838 39.869 38.000 0.052 0.000 1.385 263 I HN 0.439 nan 8.210 nan 0.000 0.472 264 P HA 0.129 nan 4.420 nan 0.000 0.235 264 P C -0.614 176.603 177.300 -0.139 0.000 1.765 264 P CA 0.101 63.179 63.100 -0.036 0.000 1.034 264 P CB -0.083 31.621 31.700 0.007 0.000 1.984 265 R N 0.802 121.243 120.500 -0.098 0.000 2.561 265 R HA 0.279 4.620 4.340 0.001 0.000 0.266 265 R C -0.443 175.830 176.300 -0.045 0.000 1.091 265 R CA -0.746 55.310 56.100 -0.073 0.000 0.927 265 R CB 1.761 32.038 30.300 -0.039 0.000 1.240 265 R HN 0.245 nan 8.270 nan 0.000 0.449 266 E N 2.149 122.323 120.200 -0.043 0.000 2.344 266 E HA 0.004 4.354 4.350 0.001 0.000 0.270 266 E C -0.039 176.563 176.600 0.003 0.000 1.021 266 E CA -0.076 56.315 56.400 -0.015 0.000 0.887 266 E CB 0.441 30.130 29.700 -0.019 0.000 0.997 266 E HN 0.390 nan 8.360 nan 0.000 0.429 267 N N 1.555 120.264 118.700 0.016 0.000 2.688 267 N HA -0.218 4.522 4.740 0.001 0.000 0.258 267 N C -1.140 174.379 175.510 0.015 0.000 1.016 267 N CA 0.550 53.608 53.050 0.015 0.000 0.747 267 N CB -0.574 37.919 38.487 0.011 0.000 0.895 267 N HN 0.559 nan 8.380 nan 0.000 0.543 268 A N 1.328 124.160 122.820 0.021 0.000 2.498 268 A HA 0.131 4.452 4.320 0.001 0.000 0.239 268 A C 0.673 178.276 177.584 0.031 0.000 1.068 268 A CA 0.238 52.300 52.037 0.042 0.000 0.766 268 A CB 0.390 19.433 19.000 0.071 0.000 1.003 268 A HN 0.338 nan 8.150 nan 0.000 0.497 269 Q N 1.631 121.463 119.800 0.053 0.000 2.456 269 Q HA 0.423 4.763 4.340 0.001 0.000 0.234 269 Q C -0.181 175.833 176.000 0.024 0.000 1.061 269 Q CA 0.178 56.000 55.803 0.031 0.000 0.896 269 Q CB 0.410 29.170 28.738 0.038 0.000 1.233 269 Q HN 0.722 nan 8.270 nan 0.000 0.506 270 I N -2.380 118.163 120.570 -0.045 0.000 3.170 270 I HA 0.690 4.860 4.170 0.001 0.000 0.312 270 I C -0.103 175.947 176.117 -0.111 0.000 1.085 270 I CA -1.150 60.070 61.300 -0.133 0.000 0.999 270 I CB 2.128 39.971 38.000 -0.261 0.000 1.233 270 I HN 0.123 nan 8.210 nan 0.000 0.467 271 S N 1.307 116.927 115.700 -0.133 0.000 2.525 271 S HA 0.574 5.045 4.470 0.001 0.000 0.290 271 S C 0.019 174.564 174.600 -0.091 0.000 1.152 271 S CA -0.781 57.370 58.200 -0.080 0.000 1.072 271 S CB 0.905 64.075 63.200 -0.051 0.000 1.027 271 S HN 0.622 nan 8.310 nan 0.000 0.500 272 L N 3.176 124.364 121.223 -0.059 0.000 2.928 272 L HA 0.358 4.698 4.340 0.001 0.000 0.246 272 L C -0.370 176.502 176.870 0.004 0.000 1.239 272 L CA -0.254 54.553 54.840 -0.056 0.000 1.035 272 L CB 0.046 42.063 42.059 -0.071 0.000 1.360 272 L HN 0.525 nan 8.230 nan 0.000 0.529 273 D N 0.719 121.135 120.400 0.027 0.000 2.308 273 D HA 0.109 4.749 4.640 0.001 0.000 0.251 273 D C 1.253 177.627 176.300 0.124 0.000 1.127 273 D CA 0.107 54.146 54.000 0.065 0.000 0.876 273 D CB 2.268 43.104 40.800 0.060 0.000 1.176 273 D HN 0.172 nan 8.370 nan 0.000 0.446 274 G N 1.822 110.708 108.800 0.142 0.000 2.586 274 G HA2 -0.217 3.743 3.960 0.001 0.000 0.215 274 G HA3 -0.217 3.743 3.960 0.001 0.000 0.215 274 G C 0.825 175.879 174.900 0.255 0.000 1.128 274 G CA 0.325 45.551 45.100 0.211 0.000 0.774 274 G HN 0.501 nan 8.290 nan 0.000 0.543 275 D N -0.838 119.690 120.400 0.213 0.000 2.369 275 D HA 0.096 4.736 4.640 0.001 0.000 0.211 275 D C 1.428 177.937 176.300 0.348 0.000 1.077 275 D CA -0.091 54.038 54.000 0.215 0.000 0.842 275 D CB 0.392 41.265 40.800 0.121 0.000 0.947 275 D HN 0.167 nan 8.370 nan 0.000 0.509 276 V N -0.597 119.523 119.914 0.344 0.000 3.408 276 V HA 0.189 4.310 4.120 0.001 0.000 0.263 276 V C -0.256 175.910 176.094 0.120 0.000 1.503 276 V CA 0.752 63.206 62.300 0.258 0.000 1.046 276 V CB 0.979 32.878 31.823 0.126 0.000 0.851 276 V HN 0.127 nan 8.190 nan 0.000 0.435 277 T N 3.010 117.668 114.554 0.172 0.000 2.963 277 T HA 0.603 4.954 4.350 0.001 0.000 0.328 277 T C -0.971 173.921 174.700 0.320 0.000 1.048 277 T CA -0.183 61.936 62.100 0.031 0.000 1.033 277 T CB 0.451 69.301 68.868 -0.030 0.000 1.010 277 T HN 0.327 nan 8.240 nan 0.000 0.469 278 F N 1.089 121.206 119.950 0.278 0.000 2.664 278 F HA 0.934 5.462 4.527 0.001 0.000 0.317 278 F C -1.742 174.059 175.800 0.002 0.000 1.108 278 F CA -2.057 56.074 58.000 0.218 0.000 0.957 278 F CB 1.396 40.513 39.000 0.194 0.000 1.365 278 F HN 0.322 nan 8.300 nan 0.000 0.475 279 F N 0.673 120.402 119.950 -0.369 0.000 2.605 279 F HA 0.820 5.348 4.527 0.001 0.000 0.320 279 F C -0.768 174.605 175.800 -0.710 0.000 1.159 279 F CA -1.077 56.504 58.000 -0.699 0.000 0.999 279 F CB 1.801 40.060 39.000 -1.236 0.000 1.258 279 F HN 1.000 nan 8.300 nan 0.000 0.464 280 G N 2.438 110.490 108.800 -1.248 0.000 2.660 280 G HA2 0.838 4.799 3.960 0.001 0.000 0.290 280 G HA3 0.838 4.799 3.960 0.001 0.000 0.290 280 G C -2.382 171.810 174.900 -1.181 0.000 1.432 280 G CA -0.379 43.968 45.100 -1.255 0.000 0.807 280 G HN 1.158 nan 8.290 nan 0.000 0.485 281 A N -0.532 121.965 122.820 -0.539 0.000 2.475 281 A HA 0.838 5.159 4.320 0.001 0.000 0.301 281 A C -1.701 175.988 177.584 0.176 0.000 1.059 281 A CA -0.623 51.324 52.037 -0.151 0.000 0.710 281 A CB 2.091 20.950 19.000 -0.234 0.000 1.288 281 A HN 1.750 nan 8.150 nan 0.000 0.408 282 L N 0.927 122.381 121.223 0.385 0.000 2.385 282 L HA 0.634 4.975 4.340 0.001 0.000 0.273 282 L C -0.309 176.745 176.870 0.308 0.000 0.990 282 L CA -0.364 54.693 54.840 0.362 0.000 0.821 282 L CB 1.772 44.078 42.059 0.412 0.000 1.279 282 L HN 0.700 nan 8.230 nan 0.000 0.412 283 K N 5.237 125.700 120.400 0.105 0.000 2.276 283 K HA 0.492 4.812 4.320 0.001 0.000 0.285 283 K C -0.977 175.517 176.600 -0.178 0.000 1.062 283 K CA -0.467 55.618 56.287 -0.337 0.000 0.918 283 K CB 0.535 32.750 32.500 -0.474 0.000 1.055 283 K HN 0.746 nan 8.250 nan 0.000 0.477 284 L N 5.169 126.292 121.223 -0.167 0.000 2.436 284 L HA 0.216 4.557 4.340 0.001 0.000 0.265 284 L C 0.629 177.457 176.870 -0.070 0.000 1.168 284 L CA -0.642 54.165 54.840 -0.055 0.000 0.815 284 L CB 0.441 42.509 42.059 0.016 0.000 1.109 284 L HN 0.592 nan 8.230 nan 0.000 0.462 285 L N 0.000 121.200 121.223 -0.038 0.000 2.949 285 L HA 0.000 4.341 4.340 0.001 0.000 0.249 285 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 285 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502