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_G 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 3.538 118.094 114.554 0.004 0.000 2.893 143 T HA 0.488 4.838 4.350 0.000 0.000 0.291 143 T C -0.682 174.025 174.700 0.011 0.000 1.028 143 T CA -0.525 61.581 62.100 0.010 0.000 0.995 143 T CB 2.398 71.277 68.868 0.018 0.000 1.051 143 T HN 0.684 nan 8.240 nan 0.000 0.470 144 Q N 2.407 122.218 119.800 0.018 0.000 2.421 144 Q HA 0.225 4.565 4.340 0.000 0.000 0.242 144 Q C -0.689 175.346 176.000 0.057 0.000 1.024 144 Q CA -0.673 55.144 55.803 0.023 0.000 0.891 144 Q CB 0.597 29.350 28.738 0.025 0.000 1.222 144 Q HN 0.516 nan 8.270 nan 0.000 0.483 145 D N 1.722 122.154 120.400 0.053 0.000 2.368 145 D HA 0.234 4.874 4.640 0.000 0.000 0.240 145 D C -0.110 176.265 176.300 0.126 0.000 1.169 145 D CA 0.062 54.115 54.000 0.089 0.000 0.906 145 D CB 0.804 41.651 40.800 0.080 0.000 1.187 145 D HN 0.601 nan 8.370 nan 0.000 0.435 146 C N -0.007 119.375 119.300 0.136 0.000 3.289 146 C HA 0.750 5.210 4.460 0.000 0.000 0.354 146 C C -1.192 173.743 174.990 -0.091 0.000 1.201 146 C CA -1.174 57.912 59.018 0.114 0.000 1.199 146 C CB 0.031 27.909 27.740 0.229 0.000 1.511 146 C HN 0.685 nan 8.230 nan 0.000 0.506 147 L N 1.486 122.551 121.223 -0.263 0.000 2.422 147 L HA 0.803 5.143 4.340 0.000 0.000 0.264 147 L C -0.941 175.550 176.870 -0.632 0.000 0.984 147 L CA -0.085 54.429 54.840 -0.545 0.000 0.819 147 L CB 2.009 43.854 42.059 -0.357 0.000 1.330 147 L HN 1.036 nan 8.230 nan 0.000 0.410 148 Q N 3.771 123.081 119.800 -0.816 0.000 2.372 148 Q HA 0.687 5.027 4.340 0.000 0.000 0.273 148 Q C -2.097 173.698 176.000 -0.342 0.000 1.078 148 Q CA -0.713 54.791 55.803 -0.498 0.000 0.806 148 Q CB 2.386 30.963 28.738 -0.268 0.000 1.332 148 Q HN 0.730 nan 8.270 nan 0.000 0.435 149 L N 4.459 125.504 121.223 -0.297 0.000 2.354 149 L HA 0.699 5.039 4.340 0.000 0.000 0.269 149 L C -0.420 176.491 176.870 0.068 0.000 1.005 149 L CA -1.061 53.680 54.840 -0.165 0.000 0.819 149 L CB 1.968 43.779 42.059 -0.412 0.000 1.311 149 L HN 0.670 nan 8.230 nan 0.000 0.423 150 I N -0.844 119.917 120.570 0.317 0.000 2.828 150 I HA 0.815 4.985 4.170 0.000 0.000 0.302 150 I C 0.019 176.477 176.117 0.568 0.000 1.101 150 I CA -1.011 60.572 61.300 0.471 0.000 1.031 150 I CB 2.062 40.243 38.000 0.301 0.000 1.231 150 I HN 0.619 nan 8.210 nan 0.000 0.427 151 A N 2.507 125.598 122.820 0.452 0.000 2.540 151 A HA 0.108 4.428 4.320 0.000 0.000 0.239 151 A C -0.281 177.354 177.584 0.084 0.000 1.061 151 A CA 0.273 52.376 52.037 0.111 0.000 0.758 151 A CB -0.131 18.856 19.000 -0.023 0.000 0.991 151 A HN 0.807 nan 8.150 nan 0.000 0.502 152 D N 1.701 122.104 120.400 0.006 0.000 2.467 152 D HA 0.293 4.933 4.640 0.000 0.000 0.220 152 D C 1.207 177.497 176.300 -0.016 0.000 1.103 152 D CA 0.322 54.334 54.000 0.019 0.000 0.886 152 D CB 0.364 41.178 40.800 0.022 0.000 1.025 152 D HN 0.377 nan 8.370 nan 0.000 0.514 153 S N 2.691 118.391 115.700 0.000 0.000 2.537 153 S HA -0.114 4.356 4.470 0.000 0.000 0.240 153 S C 1.112 175.706 174.600 -0.009 0.000 0.981 153 S CA 0.381 58.575 58.200 -0.010 0.000 0.948 153 S CB -0.000 63.203 63.200 0.005 0.000 0.759 153 S HN 0.470 nan 8.310 nan 0.000 0.531 154 E N 1.103 121.301 120.200 -0.004 0.000 2.479 154 E HA 0.189 4.539 4.350 0.000 0.000 0.193 154 E C -0.136 176.458 176.600 -0.011 0.000 1.049 154 E CA 0.257 56.655 56.400 -0.003 0.000 0.870 154 E CB 0.390 30.094 29.700 0.006 0.000 0.944 154 E HN 0.443 nan 8.360 nan 0.000 0.492 155 T N 2.104 116.645 114.554 -0.022 0.000 2.907 155 T HA 0.401 4.751 4.350 0.000 0.000 0.292 155 T C -2.593 172.081 174.700 -0.043 0.000 1.043 155 T CA -1.341 60.741 62.100 -0.030 0.000 1.003 155 T CB 2.681 71.528 68.868 -0.034 0.000 1.084 155 T HN -0.065 nan 8.240 nan 0.000 0.483 156 P HA 0.271 nan 4.420 nan 0.000 0.284 156 P C -0.179 177.089 177.300 -0.052 0.000 1.258 156 P CA -0.468 62.609 63.100 -0.040 0.000 0.824 156 P CB 0.322 32.007 31.700 -0.025 0.000 1.038 157 T N -0.122 114.398 114.554 -0.056 0.000 2.946 157 T HA 0.175 4.525 4.350 0.000 0.000 0.311 157 T C 0.692 175.380 174.700 -0.021 0.000 1.063 157 T CA -0.321 61.743 62.100 -0.060 0.000 1.139 157 T CB -0.299 68.537 68.868 -0.053 0.000 0.994 157 T HN 0.212 nan 8.240 nan 0.000 0.547 158 I N 2.937 123.507 120.570 0.001 0.000 2.371 158 I HA 0.166 4.336 4.170 0.000 0.000 0.290 158 I C 0.548 176.734 176.117 0.115 0.000 1.028 158 I CA -0.655 60.666 61.300 0.036 0.000 1.345 158 I CB 0.892 38.900 38.000 0.014 0.000 1.407 158 I HN 0.531 nan 8.210 nan 0.000 0.501 159 Q N 6.888 126.737 119.800 0.081 0.000 2.290 159 Q HA 0.382 4.722 4.340 0.000 0.000 0.259 159 Q C -0.588 175.481 176.000 0.116 0.000 0.941 159 Q CA -0.355 55.514 55.803 0.110 0.000 0.912 159 Q CB 2.091 30.865 28.738 0.060 0.000 1.244 159 Q HN 0.516 nan 8.270 nan 0.000 0.441 160 K N 0.862 121.383 120.400 0.201 0.000 3.278 160 K HA 0.281 4.601 4.320 0.000 0.000 0.200 160 K C -0.297 176.427 176.600 0.207 0.000 1.107 160 K CA -0.269 56.121 56.287 0.172 0.000 0.923 160 K CB 1.040 33.632 32.500 0.153 0.000 0.787 160 K HN 0.928 nan 8.250 nan 0.000 0.481 161 G N 1.012 109.891 108.800 0.132 0.000 3.106 161 G HA2 -0.285 3.676 3.960 0.000 0.000 0.352 161 G HA3 -0.285 3.676 3.960 0.000 0.000 0.352 161 G C 0.373 175.314 174.900 0.067 0.000 0.563 161 G CA 0.390 45.541 45.100 0.085 0.000 0.945 161 G HN 0.363 nan 8.290 nan 0.000 0.470 162 S N 0.215 115.892 115.700 -0.039 0.000 1.811 162 S HA -0.261 4.210 4.470 0.000 0.000 0.234 162 S C 0.794 175.204 174.600 -0.318 0.000 0.947 162 S CA 2.063 60.125 58.200 -0.230 0.000 1.485 162 S CB -1.250 61.721 63.200 -0.382 0.000 1.892 162 S HN 1.374 nan 8.310 nan 0.000 0.542 163 Y N 1.076 121.401 120.300 0.041 0.000 2.528 163 Y HA 0.637 5.187 4.550 0.000 0.000 0.335 163 Y C 0.514 176.424 175.900 0.017 0.000 1.093 163 Y CA -0.605 57.484 58.100 -0.018 0.000 1.134 163 Y CB 1.704 40.146 38.460 -0.029 0.000 1.253 163 Y HN -0.003 nan 8.280 nan 0.000 0.478 164 T N 3.063 117.650 114.554 0.056 0.000 2.841 164 T HA 0.496 4.846 4.350 0.000 0.000 0.285 164 T C -1.262 173.350 174.700 -0.148 0.000 0.991 164 T CA -0.676 61.452 62.100 0.047 0.000 0.966 164 T CB 0.233 69.108 68.868 0.011 0.000 0.962 164 T HN 0.206 nan 8.240 nan 0.000 0.438 165 F N 1.614 121.537 119.950 -0.045 0.000 2.450 165 F HA 0.559 5.086 4.527 0.000 0.000 0.332 165 F C 0.328 175.975 175.800 -0.254 0.000 1.093 165 F CA -1.162 56.767 58.000 -0.118 0.000 1.003 165 F CB 1.187 40.133 39.000 -0.090 0.000 1.151 165 F HN 0.189 nan 8.300 nan 0.000 0.474 166 V N 4.700 124.429 119.914 -0.308 0.000 2.583 166 V HA 0.239 4.359 4.120 0.000 0.000 0.287 166 V C -1.995 173.576 176.094 -0.871 0.000 1.051 166 V CA -1.608 60.275 62.300 -0.695 0.000 1.010 166 V CB 0.915 32.012 31.823 -1.210 0.000 0.988 166 V HN 0.490 nan 8.190 nan 0.000 0.478 167 P HA 0.138 nan 4.420 nan 0.000 0.279 167 P C -0.905 176.172 177.300 -0.371 0.000 1.318 167 P CA -0.346 62.536 63.100 -0.363 0.000 0.819 167 P CB 0.250 31.838 31.700 -0.187 0.000 0.927 168 W N 4.053 125.377 121.300 0.039 0.000 2.303 168 W HA 0.467 5.127 4.660 -0.000 0.000 0.334 168 W C 0.101 176.640 176.519 0.033 0.000 1.197 168 W CA -0.795 56.578 57.345 0.047 0.000 1.262 168 W CB 0.822 30.326 29.460 0.072 0.000 1.153 168 W HN 0.202 nan 8.180 nan 0.000 0.596 169 L N 3.647 125.086 121.223 0.360 0.000 2.409 169 L HA 0.458 4.798 4.340 0.000 0.000 0.272 169 L C -0.975 175.996 176.870 0.168 0.000 0.980 169 L CA -1.066 53.894 54.840 0.199 0.000 0.826 169 L CB 1.303 43.454 42.059 0.154 0.000 1.268 169 L HN 0.365 nan 8.230 nan 0.000 0.407 170 L N 3.394 124.676 121.223 0.098 0.000 2.534 170 L HA 0.176 4.516 4.340 0.000 0.000 0.271 170 L C 1.210 178.117 176.870 0.061 0.000 1.178 170 L CA 1.034 55.898 54.840 0.040 0.000 0.907 170 L CB 0.981 43.049 42.059 0.015 0.000 1.164 170 L HN 0.898 nan 8.230 nan 0.000 0.482 171 S N 5.149 120.874 115.700 0.042 0.000 2.371 171 S HA 0.198 4.668 4.470 0.000 0.000 0.221 171 S C 0.029 174.769 174.600 0.233 0.000 1.036 171 S CA 0.699 58.978 58.200 0.131 0.000 0.965 171 S CB -0.064 63.227 63.200 0.152 0.000 0.845 171 S HN 0.694 nan 8.310 nan 0.000 0.475 172 F N -0.240 119.715 119.950 0.008 0.000 2.740 172 F HA 0.581 5.109 4.527 0.000 0.000 0.312 172 F C -1.425 174.374 175.800 -0.002 0.000 1.121 172 F CA -1.206 56.798 58.000 0.006 0.000 0.977 172 F CB 0.799 39.803 39.000 0.008 0.000 1.265 172 F HN -0.066 nan 8.300 nan 0.000 0.443 173 K N 3.969 124.398 120.400 0.049 0.000 2.507 173 K HA 0.592 4.912 4.320 0.000 0.000 0.252 173 K C -1.713 174.982 176.600 0.159 0.000 0.943 173 K CA -0.759 55.494 56.287 -0.058 0.000 0.808 173 K CB 1.974 34.445 32.500 -0.049 0.000 1.142 173 K HN 1.022 nan 8.250 nan 0.000 0.426 174 R N 3.033 123.639 120.500 0.177 0.000 2.534 174 R HA 0.513 4.853 4.340 0.000 0.000 0.301 174 R C -0.369 176.000 176.300 0.115 0.000 0.961 174 R CA 0.466 56.691 56.100 0.207 0.000 0.871 174 R CB 1.534 32.027 30.300 0.323 0.000 1.170 174 R HN 0.956 nan 8.270 nan 0.000 0.446 175 G N 1.395 110.245 108.800 0.084 0.000 2.615 175 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 175 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 175 G C 0.045 174.972 174.900 0.045 0.000 1.339 175 G CA 0.016 45.152 45.100 0.060 0.000 0.884 175 G HN 0.763 nan 8.290 nan 0.000 0.559 176 S N -1.671 114.054 115.700 0.042 0.000 2.733 176 S HA 0.597 5.067 4.470 0.000 0.000 0.247 176 S C 1.990 176.613 174.600 0.040 0.000 1.043 176 S CA 1.093 59.312 58.200 0.032 0.000 1.066 176 S CB 0.886 64.102 63.200 0.026 0.000 1.045 176 S HN 2.115 nan 8.310 nan 0.000 0.586 177 A N 1.506 124.366 122.820 0.067 0.000 2.016 177 A HA 0.483 4.803 4.320 0.000 0.000 0.217 177 A C 0.724 178.364 177.584 0.093 0.000 1.162 177 A CA 0.555 52.659 52.037 0.113 0.000 0.662 177 A CB -0.239 18.872 19.000 0.185 0.000 0.812 177 A HN 0.544 nan 8.150 nan 0.000 0.450 178 L N -0.829 120.421 121.223 0.045 0.000 2.354 178 L HA 0.621 4.961 4.340 0.000 0.000 0.269 178 L C -0.472 176.356 176.870 -0.070 0.000 1.005 178 L CA -0.513 54.302 54.840 -0.042 0.000 0.819 178 L CB 2.151 44.168 42.059 -0.070 0.000 1.311 178 L HN 0.202 nan 8.230 nan 0.000 0.423 179 E N 0.713 120.853 120.200 -0.100 0.000 2.408 179 E HA 0.273 4.624 4.350 0.000 0.000 0.275 179 E C -1.596 174.941 176.600 -0.104 0.000 0.935 179 E CA -0.770 55.579 56.400 -0.085 0.000 0.775 179 E CB 2.952 32.619 29.700 -0.056 0.000 1.277 179 E HN 0.457 nan 8.360 nan 0.000 0.455 180 E N 2.302 122.453 120.200 -0.082 0.000 2.197 180 E HA 0.234 4.584 4.350 0.000 0.000 0.281 180 E C -1.268 175.311 176.600 -0.035 0.000 0.995 180 E CA -0.322 56.038 56.400 -0.067 0.000 0.808 180 E CB 1.169 30.841 29.700 -0.046 0.000 1.093 180 E HN 0.287 nan 8.360 nan 0.000 0.394 181 K N 4.379 124.764 120.400 -0.025 0.000 2.637 181 K HA 0.100 4.420 4.320 0.000 0.000 0.248 181 K C -1.066 175.534 176.600 -0.000 0.000 0.971 181 K CA -0.270 56.007 56.287 -0.016 0.000 0.858 181 K CB 0.738 33.220 32.500 -0.031 0.000 1.170 181 K HN 0.658 nan 8.250 nan 0.000 0.443 182 E N 3.222 123.425 120.200 0.006 0.000 2.228 182 E HA -0.351 3.999 4.350 0.000 0.000 0.213 182 E C -0.460 176.159 176.600 0.032 0.000 1.282 182 E CA 0.718 57.121 56.400 0.005 0.000 0.707 182 E CB -1.115 28.573 29.700 -0.020 0.000 1.150 182 E HN 0.904 nan 8.360 nan 0.000 0.362 183 N N -0.656 118.096 118.700 0.086 0.000 2.741 183 N HA -0.209 4.531 4.740 0.000 0.000 0.251 183 N C -0.712 174.959 175.510 0.269 0.000 1.112 183 N CA 1.774 54.945 53.050 0.202 0.000 0.750 183 N CB -0.169 38.408 38.487 0.150 0.000 1.119 183 N HN 0.353 nan 8.380 nan 0.000 0.561 184 K N 0.070 120.554 120.400 0.140 0.000 2.444 184 K HA 0.568 4.889 4.320 0.000 0.000 0.252 184 K C -0.245 176.358 176.600 0.006 0.000 0.993 184 K CA -0.689 55.671 56.287 0.122 0.000 0.847 184 K CB 1.679 34.220 32.500 0.067 0.000 1.340 184 K HN -0.003 nan 8.250 nan 0.000 0.446 185 I N 2.633 123.169 120.570 -0.056 0.000 2.315 185 I HA 0.177 4.347 4.170 0.000 0.000 0.291 185 I C -0.755 175.262 176.117 -0.168 0.000 1.006 185 I CA -0.823 60.357 61.300 -0.201 0.000 1.265 185 I CB 0.911 38.665 38.000 -0.410 0.000 1.387 185 I HN 0.252 nan 8.210 nan 0.000 0.475 186 L N 8.558 129.689 121.223 -0.153 0.000 2.282 186 L HA 0.461 4.801 4.340 0.000 0.000 0.288 186 L C -0.400 176.371 176.870 -0.165 0.000 1.033 186 L CA -0.280 54.478 54.840 -0.136 0.000 0.807 186 L CB 1.543 43.547 42.059 -0.092 0.000 1.209 186 L HN 0.263 nan 8.230 nan 0.000 0.423 187 V N 6.266 126.066 119.914 -0.190 0.000 2.530 187 V HA 0.341 4.461 4.120 0.000 0.000 0.282 187 V C 0.745 176.782 176.094 -0.095 0.000 1.048 187 V CA -0.411 61.769 62.300 -0.200 0.000 0.997 187 V CB 1.021 32.678 31.823 -0.277 0.000 0.987 187 V HN 0.773 nan 8.190 nan 0.000 0.477 188 K N 2.743 123.124 120.400 -0.032 0.000 2.402 188 K HA 0.374 4.694 4.320 0.000 0.000 0.204 188 K C -0.004 176.614 176.600 0.030 0.000 1.056 188 K CA 0.103 56.387 56.287 -0.006 0.000 1.069 188 K CB 1.195 33.694 32.500 -0.001 0.000 0.888 188 K HN 0.699 nan 8.250 nan 0.000 0.546 189 E N 0.947 121.195 120.200 0.081 0.000 2.287 189 E HA 0.174 4.524 4.350 0.000 0.000 0.274 189 E C -1.235 175.458 176.600 0.156 0.000 0.896 189 E CA -0.236 56.224 56.400 0.100 0.000 0.788 189 E CB 1.872 31.633 29.700 0.101 0.000 1.244 189 E HN -0.141 nan 8.360 nan 0.000 0.408 190 T N 1.539 116.143 114.554 0.083 0.000 2.946 190 T HA 0.452 4.802 4.350 0.000 0.000 0.311 190 T C 0.352 175.098 174.700 0.075 0.000 1.063 190 T CA 0.530 62.677 62.100 0.079 0.000 1.139 190 T CB 0.791 69.669 68.868 0.017 0.000 0.994 190 T HN 0.721 nan 8.240 nan 0.000 0.547 191 G N 1.068 109.918 108.800 0.083 0.000 2.317 191 G HA2 0.364 4.324 3.960 0.000 0.000 0.293 191 G HA3 0.364 4.324 3.960 0.000 0.000 0.293 191 G C -2.235 172.575 174.900 -0.150 0.000 1.287 191 G CA -1.004 44.029 45.100 -0.111 0.000 0.850 191 G HN 0.489 nan 8.290 nan 0.000 0.515 192 Y N -0.132 120.110 120.300 -0.097 0.000 2.326 192 Y HA 0.727 5.277 4.550 0.000 0.000 0.337 192 Y C -0.077 175.740 175.900 -0.138 0.000 1.023 192 Y CA -0.229 57.884 58.100 0.022 0.000 1.143 192 Y CB 1.266 39.739 38.460 0.022 0.000 1.183 192 Y HN 0.372 nan 8.280 nan 0.000 0.485 193 F N 2.811 122.912 119.950 0.251 0.000 2.579 193 F HA 0.428 4.955 4.527 0.000 0.000 0.324 193 F C -0.838 175.135 175.800 0.287 0.000 1.058 193 F CA -1.489 56.641 58.000 0.216 0.000 0.944 193 F CB 1.324 40.393 39.000 0.114 0.000 1.245 193 F HN 0.260 nan 8.300 nan 0.000 0.477 194 F N 4.042 124.187 119.950 0.325 0.000 2.361 194 F HA 0.674 5.201 4.527 0.000 0.000 0.364 194 F C -0.914 175.053 175.800 0.279 0.000 1.117 194 F CA -1.020 57.130 58.000 0.251 0.000 1.071 194 F CB 0.207 39.318 39.000 0.185 0.000 1.188 194 F HN 0.240 nan 8.300 nan 0.000 0.464 195 I N 7.490 127.885 120.570 -0.292 0.000 2.460 195 I HA 0.398 4.568 4.170 0.000 0.000 0.298 195 I C -1.109 174.714 176.117 -0.490 0.000 0.989 195 I CA -1.079 60.060 61.300 -0.269 0.000 1.173 195 I CB 1.515 39.511 38.000 -0.006 0.000 1.338 195 I HN 0.607 nan 8.210 nan 0.000 0.456 196 Y N 2.525 122.590 120.300 -0.393 0.000 2.571 196 Y HA 0.908 5.458 4.550 0.000 0.000 0.341 196 Y C -0.555 175.267 175.900 -0.130 0.000 1.076 196 Y CA -1.193 56.663 58.100 -0.407 0.000 1.029 196 Y CB 1.798 40.069 38.460 -0.315 0.000 1.308 196 Y HN 0.628 nan 8.280 nan 0.000 0.461 197 G N 1.804 110.470 108.800 -0.223 0.000 2.766 197 G HA2 0.490 4.450 3.960 0.000 0.000 0.297 197 G HA3 0.490 4.450 3.960 0.000 0.000 0.297 197 G C -2.571 172.118 174.900 -0.352 0.000 1.431 197 G CA -0.946 44.038 45.100 -0.195 0.000 1.042 197 G HN 0.888 nan 8.290 nan 0.000 0.542 198 Q N 0.892 120.356 119.800 -0.561 0.000 2.331 198 Q HA 0.723 5.064 4.340 0.000 0.000 0.272 198 Q C -1.769 173.932 176.000 -0.498 0.000 1.062 198 Q CA -0.717 54.803 55.803 -0.471 0.000 0.806 198 Q CB 2.905 31.327 28.738 -0.527 0.000 1.312 198 Q HN 0.472 nan 8.270 nan 0.000 0.431 199 V N 3.467 123.197 119.914 -0.308 0.000 2.789 199 V HA 0.449 4.569 4.120 0.000 0.000 0.311 199 V C -1.142 174.734 176.094 -0.364 0.000 1.073 199 V CA -0.917 61.131 62.300 -0.419 0.000 0.921 199 V CB 1.844 33.276 31.823 -0.652 0.000 1.009 199 V HN 0.775 nan 8.190 nan 0.000 0.426 200 L N 5.012 126.017 121.223 -0.363 0.000 2.262 200 L HA 0.564 4.904 4.340 0.000 0.000 0.288 200 L C -1.047 175.631 176.870 -0.320 0.000 1.035 200 L CA -0.053 54.662 54.840 -0.208 0.000 0.820 200 L CB 0.282 42.293 42.059 -0.079 0.000 1.204 200 L HN 0.538 nan 8.230 nan 0.000 0.424 201 Y N 2.546 122.851 120.300 0.008 0.000 2.313 201 Y HA 0.415 4.965 4.550 0.000 0.000 0.332 201 Y C 1.391 177.290 175.900 -0.001 0.000 1.071 201 Y CA 0.020 58.118 58.100 -0.003 0.000 1.169 201 Y CB 1.447 39.903 38.460 -0.007 0.000 1.192 201 Y HN 0.675 nan 8.280 nan 0.000 0.487 202 T N -2.409 112.220 114.554 0.124 0.000 3.252 202 T HA 0.119 4.469 4.350 0.000 0.000 0.286 202 T C -0.332 174.412 174.700 0.074 0.000 1.013 202 T CA -0.545 61.600 62.100 0.076 0.000 0.914 202 T CB -0.139 68.749 68.868 0.034 0.000 1.131 202 T HN 0.518 nan 8.240 nan 0.000 0.529 203 D N 1.291 121.755 120.400 0.106 0.000 2.255 203 D HA 0.299 4.939 4.640 0.000 0.000 0.249 203 D C 0.741 177.068 176.300 0.044 0.000 1.078 203 D CA -0.361 53.682 54.000 0.072 0.000 0.896 203 D CB 1.971 42.822 40.800 0.086 0.000 1.194 203 D HN 0.031 nan 8.370 nan 0.000 0.429 204 K N 0.673 121.094 120.400 0.035 0.000 2.365 204 K HA 0.042 4.362 4.320 0.000 0.000 0.197 204 K C 0.343 176.965 176.600 0.037 0.000 1.042 204 K CA 0.248 56.554 56.287 0.032 0.000 0.987 204 K CB -0.041 32.477 32.500 0.030 0.000 0.779 204 K HN 0.356 nan 8.250 nan 0.000 0.484 205 T N 1.043 115.617 114.554 0.033 0.000 2.934 205 T HA -0.133 4.217 4.350 0.000 0.000 0.321 205 T C 0.932 175.666 174.700 0.056 0.000 1.080 205 T CA 0.626 62.763 62.100 0.061 0.000 1.132 205 T CB 0.154 69.036 68.868 0.023 0.000 1.039 205 T HN 0.403 nan 8.240 nan 0.000 0.543 206 Y N 1.344 121.620 120.300 -0.040 0.000 2.241 206 Y HA 0.166 4.716 4.550 0.000 0.000 0.286 206 Y C 0.647 176.512 175.900 -0.058 0.000 1.166 206 Y CA 0.519 58.594 58.100 -0.041 0.000 1.203 206 Y CB 0.068 38.506 38.460 -0.036 0.000 0.977 206 Y HN 0.607 nan 8.280 nan 0.000 0.529 207 A N 1.390 123.663 122.820 -0.911 0.000 2.437 207 A HA 0.654 4.974 4.320 0.000 0.000 0.293 207 A C -0.929 176.313 177.584 -0.570 0.000 1.038 207 A CA -0.930 50.613 52.037 -0.823 0.000 0.708 207 A CB 1.103 19.391 19.000 -1.187 0.000 1.251 207 A HN 0.203 nan 8.150 nan 0.000 0.409 208 M N 0.892 120.184 119.600 -0.513 0.000 2.821 208 M HA 0.901 5.381 4.480 0.000 0.000 0.304 208 M C 0.496 176.311 176.300 -0.808 0.000 1.233 208 M CA -0.099 54.786 55.300 -0.690 0.000 0.851 208 M CB 1.640 33.716 32.600 -0.875 0.000 1.723 208 M HN 1.670 nan 8.290 nan 0.000 0.493 209 G N 0.144 108.346 108.800 -0.997 0.000 2.337 209 G HA2 0.432 4.393 3.960 0.000 0.000 0.298 209 G HA3 0.432 4.393 3.960 0.000 0.000 0.298 209 G C -1.993 172.851 174.900 -0.093 0.000 1.335 209 G CA -0.802 43.983 45.100 -0.525 0.000 0.875 209 G HN 1.111 nan 8.290 nan 0.000 0.579 210 H N -2.079 117.001 119.070 0.017 0.000 2.960 210 H HA 0.836 5.392 4.556 0.000 0.000 0.338 210 H C -0.910 174.399 175.328 -0.031 0.000 1.261 210 H CA -1.312 54.743 56.048 0.012 0.000 1.136 210 H CB 1.554 31.340 29.762 0.039 0.000 1.875 210 H HN 0.557 nan 8.280 nan 0.000 0.550 211 L N 1.505 122.768 121.223 0.067 0.000 2.362 211 L HA 0.473 4.813 4.340 0.000 0.000 0.275 211 L C -0.715 176.160 176.870 0.007 0.000 0.998 211 L CA -0.827 54.020 54.840 0.011 0.000 0.820 211 L CB 1.998 44.043 42.059 -0.023 0.000 1.270 211 L HN 0.525 nan 8.230 nan 0.000 0.415 212 I N 3.353 123.954 120.570 0.051 0.000 2.306 212 I HA 0.249 4.419 4.170 0.000 0.000 0.288 212 I C -0.118 176.010 176.117 0.019 0.000 1.036 212 I CA -0.143 61.187 61.300 0.049 0.000 1.221 212 I CB 0.978 39.115 38.000 0.229 0.000 1.385 212 I HN 0.659 nan 8.210 nan 0.000 0.472 213 Q N 5.960 125.753 119.800 -0.011 0.000 2.241 213 Q HA 0.607 4.947 4.340 0.000 0.000 0.262 213 Q C -0.430 175.563 176.000 -0.011 0.000 1.014 213 Q CA -0.992 54.792 55.803 -0.031 0.000 0.885 213 Q CB 2.702 31.410 28.738 -0.050 0.000 1.311 213 Q HN 0.476 nan 8.270 nan 0.000 0.461 214 R N 1.013 121.489 120.500 -0.040 0.000 2.480 214 R HA 0.313 4.653 4.340 0.000 0.000 0.306 214 R C -1.214 175.060 176.300 -0.043 0.000 0.958 214 R CA -0.565 55.509 56.100 -0.044 0.000 0.861 214 R CB 0.944 31.206 30.300 -0.063 0.000 1.171 214 R HN 0.490 nan 8.270 nan 0.000 0.445 215 K N 4.413 124.787 120.400 -0.044 0.000 2.300 215 K HA 0.200 4.520 4.320 0.000 0.000 0.264 215 K C -0.616 175.951 176.600 -0.055 0.000 1.083 215 K CA -0.474 55.787 56.287 -0.043 0.000 0.958 215 K CB 1.378 33.854 32.500 -0.040 0.000 1.318 215 K HN 0.389 nan 8.250 nan 0.000 0.448 216 K N 1.198 121.571 120.400 -0.045 0.000 2.489 216 K HA -0.058 4.262 4.320 0.000 0.000 0.278 216 K C 1.030 177.594 176.600 -0.060 0.000 1.000 216 K CA -0.191 56.067 56.287 -0.047 0.000 1.012 216 K CB 1.006 33.501 32.500 -0.008 0.000 0.903 216 K HN 0.250 nan 8.250 nan 0.000 0.485 217 V N 3.733 123.582 119.914 -0.108 0.000 2.878 217 V HA -0.067 4.053 4.120 0.000 0.000 0.250 217 V C 0.100 176.186 176.094 -0.014 0.000 1.075 217 V CA 0.961 63.193 62.300 -0.113 0.000 1.096 217 V CB -0.193 31.498 31.823 -0.220 0.000 0.724 217 V HN 0.656 nan 8.190 nan 0.000 0.467 218 H N -0.514 118.503 119.070 -0.087 0.000 2.504 218 H HA 0.621 5.177 4.556 0.000 0.000 0.322 218 H C -0.992 174.208 175.328 -0.213 0.000 1.055 218 H CA -0.771 55.172 56.048 -0.174 0.000 1.231 218 H CB 1.687 31.410 29.762 -0.066 0.000 1.417 218 H HN 0.168 nan 8.280 nan 0.000 0.472 219 V N 4.935 124.675 119.914 -0.290 0.000 2.638 219 V HA 0.302 4.422 4.120 0.000 0.000 0.306 219 V C -0.843 174.958 176.094 -0.489 0.000 1.052 219 V CA -0.816 61.344 62.300 -0.233 0.000 0.885 219 V CB 1.383 33.139 31.823 -0.111 0.000 0.999 219 V HN 0.546 nan 8.190 nan 0.000 0.424 220 F N 1.939 121.896 119.950 0.011 0.000 2.508 220 F HA 0.783 5.310 4.527 0.000 0.000 0.325 220 F C 1.189 176.990 175.800 0.001 0.000 1.090 220 F CA 0.422 58.421 58.000 -0.001 0.000 0.945 220 F CB 1.828 40.826 39.000 -0.005 0.000 1.156 220 F HN 0.838 nan 8.300 nan 0.000 0.463 221 G N 2.317 111.218 108.800 0.169 0.000 2.684 221 G HA2 -0.394 3.566 3.960 0.000 0.000 0.332 221 G HA3 -0.394 3.566 3.960 0.000 0.000 0.332 221 G C 0.568 175.507 174.900 0.064 0.000 1.306 221 G CA 0.795 45.954 45.100 0.098 0.000 1.002 221 G HN 0.891 nan 8.290 nan 0.000 0.545 222 D N 1.632 122.067 120.400 0.058 0.000 2.352 222 D HA 0.159 4.799 4.640 0.000 0.000 0.236 222 D C 0.724 177.051 176.300 0.044 0.000 1.148 222 D CA 0.490 54.514 54.000 0.040 0.000 0.844 222 D CB -0.307 40.511 40.800 0.031 0.000 0.933 222 D HN 0.674 nan 8.370 nan 0.000 0.507 223 E N 0.186 120.425 120.200 0.064 0.000 2.418 223 E HA 0.174 4.524 4.350 0.000 0.000 0.261 223 E C -0.097 176.525 176.600 0.038 0.000 1.070 223 E CA -0.200 56.239 56.400 0.064 0.000 0.931 223 E CB 1.071 30.834 29.700 0.106 0.000 0.954 223 E HN 0.266 nan 8.360 nan 0.000 0.439 224 L N 2.044 123.285 121.223 0.030 0.000 2.289 224 L HA 0.066 4.406 4.340 0.000 0.000 0.285 224 L C 1.460 178.336 176.870 0.011 0.000 1.049 224 L CA -0.193 54.657 54.840 0.016 0.000 0.804 224 L CB 1.419 43.486 42.059 0.013 0.000 1.195 224 L HN 0.615 nan 8.230 nan 0.000 0.428 225 S N 2.787 118.487 115.700 0.001 0.000 2.453 225 S HA -0.023 4.447 4.470 0.000 0.000 0.231 225 S C 0.317 174.909 174.600 -0.014 0.000 1.005 225 S CA 0.177 58.372 58.200 -0.009 0.000 0.949 225 S CB -0.064 63.126 63.200 -0.017 0.000 0.774 225 S HN 0.398 nan 8.310 nan 0.000 0.510 226 L N 2.184 123.399 121.223 -0.013 0.000 2.305 226 L HA 0.639 4.979 4.340 0.000 0.000 0.284 226 L C -1.127 175.728 176.870 -0.024 0.000 1.013 226 L CA -0.563 54.264 54.840 -0.022 0.000 0.819 226 L CB 1.798 43.844 42.059 -0.023 0.000 1.227 226 L HN 0.019 nan 8.230 nan 0.000 0.417 227 V N 3.399 123.290 119.914 -0.037 0.000 2.555 227 V HA 0.494 4.614 4.120 0.000 0.000 0.302 227 V C -0.028 176.021 176.094 -0.074 0.000 1.038 227 V CA -0.607 61.663 62.300 -0.050 0.000 0.887 227 V CB 2.138 33.929 31.823 -0.054 0.000 0.991 227 V HN 0.768 nan 8.190 nan 0.000 0.434 228 T N 6.088 120.594 114.554 -0.081 0.000 2.728 228 T HA 0.398 4.748 4.350 0.000 0.000 0.296 228 T C 1.174 175.759 174.700 -0.192 0.000 0.940 228 T CA -0.198 61.842 62.100 -0.101 0.000 1.013 228 T CB 0.799 69.629 68.868 -0.064 0.000 0.912 228 T HN 0.419 nan 8.240 nan 0.000 0.484 229 L N 2.300 123.343 121.223 -0.300 0.000 2.068 229 L HA 0.273 4.613 4.340 0.000 0.000 0.204 229 L C -0.160 176.099 176.870 -1.018 0.000 1.076 229 L CA 1.118 55.519 54.840 -0.733 0.000 0.753 229 L CB 0.039 41.562 42.059 -0.894 0.000 0.910 229 L HN 0.532 nan 8.230 nan 0.000 0.439 230 F N -1.045 118.899 119.950 -0.011 0.000 2.619 230 F HA 0.496 5.023 4.527 0.000 0.000 0.308 230 F C -0.296 175.473 175.800 -0.052 0.000 1.097 230 F CA -1.041 56.945 58.000 -0.023 0.000 0.953 230 F CB 1.446 40.432 39.000 -0.024 0.000 1.287 230 F HN -0.151 nan 8.300 nan 0.000 0.446 231 R N 0.857 121.420 120.500 0.104 0.000 2.574 231 R HA 0.812 5.152 4.340 0.000 0.000 0.288 231 R C -1.979 174.256 176.300 -0.109 0.000 1.004 231 R CA -0.511 55.566 56.100 -0.039 0.000 0.895 231 R CB 1.423 31.692 30.300 -0.051 0.000 1.191 231 R HN 0.800 nan 8.270 nan 0.000 0.444 232 c N 4.631 123.047 118.600 -0.306 0.000 2.366 232 c HA 0.796 5.366 4.570 0.000 0.000 0.345 232 c C -0.125 173.786 174.090 -0.299 0.000 1.209 232 c CA -0.509 55.633 56.329 -0.312 0.000 2.050 232 c CB 0.394 42.590 42.510 -0.524 0.000 2.359 232 c HN 0.915 nan 8.230 nan 0.000 0.527 233 I N 4.910 125.364 120.570 -0.193 0.000 2.710 233 I HA 0.396 4.566 4.170 0.000 0.000 0.290 233 I C -1.769 174.245 176.117 -0.172 0.000 1.318 233 I CA -0.139 61.030 61.300 -0.218 0.000 1.045 233 I CB 1.738 39.623 38.000 -0.193 0.000 1.307 233 I HN 0.575 nan 8.210 nan 0.000 0.424 234 Q N 5.600 125.264 119.800 -0.225 0.000 2.347 234 Q HA 0.442 4.782 4.340 0.000 0.000 0.271 234 Q C -1.265 174.617 176.000 -0.196 0.000 1.064 234 Q CA -0.866 54.843 55.803 -0.157 0.000 0.800 234 Q CB 2.671 31.356 28.738 -0.088 0.000 1.304 234 Q HN 0.611 nan 8.270 nan 0.000 0.438 235 N N 2.276 120.897 118.700 -0.133 0.000 2.513 235 N HA 0.278 5.018 4.740 0.000 0.000 0.268 235 N C -0.321 175.140 175.510 -0.081 0.000 1.180 235 N CA 0.228 53.203 53.050 -0.124 0.000 0.948 235 N CB 0.698 39.153 38.487 -0.054 0.000 1.083 235 N HN 0.389 nan 8.380 nan 0.000 0.455 236 M N 2.374 121.927 119.600 -0.077 0.000 2.578 236 M HA 0.503 4.984 4.480 0.000 0.000 0.321 236 M C -1.977 174.326 176.300 0.006 0.000 1.182 236 M CA -2.013 53.269 55.300 -0.030 0.000 0.965 236 M CB 1.067 33.645 32.600 -0.038 0.000 1.694 236 M HN 0.299 nan 8.290 nan 0.000 0.461 237 P HA 0.366 nan 4.420 nan 0.000 0.297 237 P C -0.419 176.897 177.300 0.027 0.000 1.307 237 P CA -0.230 62.885 63.100 0.024 0.000 0.773 237 P CB 1.327 33.040 31.700 0.022 0.000 1.265 238 E N -1.246 118.970 120.200 0.026 0.000 2.472 238 E HA 0.079 4.429 4.350 0.000 0.000 0.196 238 E C -0.177 176.436 176.600 0.022 0.000 1.033 238 E CA 0.403 56.818 56.400 0.025 0.000 0.886 238 E CB 0.260 29.974 29.700 0.023 0.000 0.944 238 E HN 0.515 nan 8.360 nan 0.000 0.492 239 T N -1.095 113.472 114.554 0.021 0.000 2.881 239 T HA 0.455 4.805 4.350 0.000 0.000 0.291 239 T C 0.058 174.770 174.700 0.021 0.000 0.990 239 T CA -0.832 61.280 62.100 0.019 0.000 0.976 239 T CB 1.170 70.048 68.868 0.016 0.000 0.970 239 T HN 0.100 nan 8.240 nan 0.000 0.438 240 L N 0.606 121.842 121.223 0.022 0.000 3.664 240 L HA -0.096 4.244 4.340 0.000 0.000 0.560 240 L C -2.432 174.456 176.870 0.029 0.000 1.285 240 L CA -0.593 54.261 54.840 0.024 0.000 0.864 240 L CB -1.500 40.572 42.059 0.021 0.000 1.512 240 L HN 0.518 nan 8.230 nan 0.000 0.853 241 P HA 0.227 nan 4.420 nan 0.000 0.271 241 P C -0.425 176.905 177.300 0.051 0.000 1.226 241 P CA 0.162 63.287 63.100 0.042 0.000 0.765 241 P CB 0.584 32.312 31.700 0.046 0.000 0.835 242 N N 2.221 120.954 118.700 0.056 0.000 2.751 242 N HA 0.204 4.944 4.740 0.000 0.000 0.234 242 N C -1.353 174.201 175.510 0.073 0.000 1.403 242 N CA -0.467 52.619 53.050 0.061 0.000 0.747 242 N CB 0.228 38.742 38.487 0.045 0.000 1.326 242 N HN 0.190 nan 8.380 nan 0.000 0.532 243 N N 0.529 119.294 118.700 0.108 0.000 2.354 243 N HA 0.348 5.088 4.740 0.000 0.000 0.287 243 N C -0.626 174.992 175.510 0.180 0.000 1.016 243 N CA -0.364 52.759 53.050 0.122 0.000 0.871 243 N CB 1.699 40.249 38.487 0.104 0.000 1.299 243 N HN 0.413 nan 8.380 nan 0.000 0.482 244 S N 0.351 116.135 115.700 0.141 0.000 2.672 244 S HA 0.573 5.043 4.470 0.000 0.000 0.276 244 S C -0.149 174.575 174.600 0.207 0.000 1.207 244 S CA -0.552 57.735 58.200 0.145 0.000 1.002 244 S CB 1.400 64.665 63.200 0.109 0.000 0.998 244 S HN 0.554 nan 8.310 nan 0.000 0.542 245 c N 2.477 121.228 118.600 0.251 0.000 2.505 245 c HA 0.640 5.210 4.570 0.000 0.000 0.342 245 c C -1.435 172.851 174.090 0.325 0.000 1.121 245 c CA -0.591 55.912 56.329 0.289 0.000 1.306 245 c CB -0.161 42.576 42.510 0.379 0.000 1.897 245 c HN 0.909 nan 8.230 nan 0.000 0.446 246 Y N 3.764 124.141 120.300 0.129 0.000 2.429 246 Y HA 0.769 5.319 4.550 0.001 0.000 0.342 246 Y C -0.135 175.823 175.900 0.097 0.000 1.004 246 Y CA -0.058 58.115 58.100 0.121 0.000 1.075 246 Y CB 1.724 40.253 38.460 0.116 0.000 1.214 246 Y HN 0.622 nan 8.280 nan 0.000 0.455 247 S N 3.612 119.141 115.700 -0.286 0.000 2.535 247 S HA 0.905 5.375 4.470 0.000 0.000 0.272 247 S C -1.829 172.472 174.600 -0.499 0.000 1.149 247 S CA 0.016 58.110 58.200 -0.177 0.000 0.888 247 S CB 0.790 63.949 63.200 -0.068 0.000 1.110 247 S HN 1.277 nan 8.310 nan 0.000 0.463 248 A N 2.193 124.756 122.820 -0.427 0.000 2.604 248 A HA 0.981 5.302 4.320 0.000 0.000 0.295 248 A C -0.125 176.948 177.584 -0.853 0.000 1.067 248 A CA -0.127 51.494 52.037 -0.693 0.000 0.683 248 A CB 1.169 19.914 19.000 -0.425 0.000 1.281 248 A HN 1.594 nan 8.150 nan 0.000 0.407 249 G N -0.420 107.616 108.800 -1.273 0.000 2.606 249 G HA2 0.589 4.549 3.960 0.000 0.000 0.300 249 G HA3 0.589 4.549 3.960 0.000 0.000 0.300 249 G C -1.536 173.329 174.900 -0.058 0.000 1.360 249 G CA -0.585 44.119 45.100 -0.661 0.000 0.783 249 G HN 0.780 nan 8.290 nan 0.000 0.484 250 I N 0.624 121.416 120.570 0.369 0.000 2.460 250 I HA 0.680 4.850 4.170 0.000 0.000 0.298 250 I C 0.345 176.747 176.117 0.474 0.000 0.989 250 I CA -0.702 60.856 61.300 0.431 0.000 1.173 250 I CB 1.890 40.101 38.000 0.351 0.000 1.338 250 I HN 0.740 nan 8.210 nan 0.000 0.456 251 A N 4.710 127.791 122.820 0.435 0.000 2.572 251 A HA 0.681 5.001 4.320 0.000 0.000 0.295 251 A C -1.182 176.612 177.584 0.351 0.000 1.072 251 A CA -0.762 51.473 52.037 0.330 0.000 0.691 251 A CB 1.836 20.962 19.000 0.209 0.000 1.291 251 A HN 0.605 nan 8.150 nan 0.000 0.404 252 K N 1.438 121.979 120.400 0.236 0.000 2.248 252 K HA 0.679 4.999 4.320 0.000 0.000 0.281 252 K C -1.422 175.201 176.600 0.038 0.000 1.054 252 K CA 0.072 56.386 56.287 0.045 0.000 0.903 252 K CB 0.213 32.656 32.500 -0.094 0.000 1.077 252 K HN 0.555 nan 8.250 nan 0.000 0.474 253 L N 2.946 124.219 121.223 0.082 0.000 2.346 253 L HA 0.501 4.841 4.340 0.000 0.000 0.274 253 L C -0.303 176.563 176.870 -0.006 0.000 1.007 253 L CA -1.180 53.652 54.840 -0.012 0.000 0.818 253 L CB 1.989 43.923 42.059 -0.209 0.000 1.284 253 L HN 0.657 nan 8.230 nan 0.000 0.424 254 E N 1.361 121.519 120.200 -0.069 0.000 2.214 254 E HA 0.127 4.477 4.350 0.000 0.000 0.274 254 E C -0.600 175.931 176.600 -0.115 0.000 0.977 254 E CA -0.552 55.799 56.400 -0.083 0.000 0.827 254 E CB 1.355 30.977 29.700 -0.130 0.000 1.130 254 E HN 0.447 nan 8.360 nan 0.000 0.394 255 E N 2.293 122.443 120.200 -0.084 0.000 2.491 255 E HA 0.083 4.433 4.350 0.000 0.000 0.250 255 E C 0.231 176.748 176.600 -0.138 0.000 1.061 255 E CA 1.102 57.455 56.400 -0.079 0.000 0.942 255 E CB -0.337 29.341 29.700 -0.037 0.000 0.957 255 E HN 0.783 nan 8.360 nan 0.000 0.480 256 G N 4.285 113.007 108.800 -0.130 0.000 2.336 256 G HA2 -0.179 3.781 3.960 0.000 0.000 0.194 256 G HA3 -0.179 3.781 3.960 0.000 0.000 0.194 256 G C -0.132 174.683 174.900 -0.141 0.000 0.999 256 G CA -0.102 44.917 45.100 -0.135 0.000 0.669 256 G HN 0.604 nan 8.290 nan 0.000 0.482 257 D N 1.363 121.668 120.400 -0.158 0.000 2.357 257 D HA 0.525 5.165 4.640 0.000 0.000 0.242 257 D C 0.480 176.700 176.300 -0.134 0.000 1.153 257 D CA 0.455 54.370 54.000 -0.142 0.000 0.918 257 D CB 0.815 41.526 40.800 -0.149 0.000 1.181 257 D HN 0.538 nan 8.370 nan 0.000 0.435 258 E N 0.157 120.294 120.200 -0.105 0.000 2.266 258 E HA 0.476 4.827 4.350 0.000 0.000 0.268 258 E C -0.668 175.897 176.600 -0.059 0.000 0.879 258 E CA -0.690 55.658 56.400 -0.087 0.000 0.762 258 E CB 2.094 31.761 29.700 -0.055 0.000 1.199 258 E HN 0.178 nan 8.360 nan 0.000 0.422 259 L N 2.738 123.935 121.223 -0.044 0.000 2.317 259 L HA 0.439 4.779 4.340 0.000 0.000 0.281 259 L C -0.344 176.650 176.870 0.207 0.000 1.024 259 L CA -0.639 54.234 54.840 0.056 0.000 0.810 259 L CB 1.390 43.453 42.059 0.006 0.000 1.240 259 L HN 0.557 nan 8.230 nan 0.000 0.427 260 Q N 3.229 123.155 119.800 0.210 0.000 2.379 260 Q HA 0.620 4.960 4.340 0.000 0.000 0.278 260 Q C -1.569 174.384 176.000 -0.078 0.000 1.068 260 Q CA -0.863 55.050 55.803 0.182 0.000 0.816 260 Q CB 2.995 31.849 28.738 0.195 0.000 1.387 260 Q HN 0.602 nan 8.270 nan 0.000 0.413 261 L N 1.996 123.042 121.223 -0.295 0.000 2.280 261 L HA 0.871 5.211 4.340 0.000 0.000 0.287 261 L C -1.330 175.385 176.870 -0.258 0.000 1.023 261 L CA -0.510 54.056 54.840 -0.457 0.000 0.819 261 L CB 1.185 42.720 42.059 -0.873 0.000 1.212 261 L HN 0.922 nan 8.230 nan 0.000 0.420 262 A N 6.368 128.999 122.820 -0.316 0.000 2.355 262 A HA 0.696 5.016 4.320 0.000 0.000 0.317 262 A C -0.755 176.676 177.584 -0.256 0.000 1.094 262 A CA -0.580 51.096 52.037 -0.600 0.000 0.764 262 A CB 1.043 19.560 19.000 -0.805 0.000 1.230 262 A HN 0.717 nan 8.150 nan 0.000 0.448 263 I N 4.117 124.543 120.570 -0.239 0.000 2.306 263 I HA 0.272 4.442 4.170 0.000 0.000 0.288 263 I C -1.902 174.251 176.117 0.061 0.000 1.036 263 I CA -1.929 59.373 61.300 0.002 0.000 1.221 263 I CB 1.850 39.883 38.000 0.054 0.000 1.385 263 I HN 0.441 nan 8.210 nan 0.000 0.472 264 P HA 0.128 nan 4.420 nan 0.000 0.231 264 P C -0.611 176.607 177.300 -0.137 0.000 1.756 264 P CA 0.095 63.176 63.100 -0.033 0.000 0.990 264 P CB -0.080 31.628 31.700 0.013 0.000 1.973 265 R N 0.787 121.230 120.500 -0.095 0.000 2.561 265 R HA 0.287 4.627 4.340 0.000 0.000 0.266 265 R C -0.417 175.857 176.300 -0.044 0.000 1.091 265 R CA -0.755 55.301 56.100 -0.073 0.000 0.927 265 R CB 1.789 32.065 30.300 -0.039 0.000 1.240 265 R HN 0.242 nan 8.270 nan 0.000 0.449 266 E N 2.125 122.300 120.200 -0.042 0.000 2.344 266 E HA 0.003 4.353 4.350 0.000 0.000 0.270 266 E C -0.040 176.562 176.600 0.004 0.000 1.021 266 E CA -0.082 56.309 56.400 -0.014 0.000 0.887 266 E CB 0.442 30.131 29.700 -0.018 0.000 0.997 266 E HN 0.388 nan 8.360 nan 0.000 0.429 267 N N 1.538 120.248 118.700 0.017 0.000 2.688 267 N HA -0.220 4.521 4.740 0.000 0.000 0.258 267 N C -1.158 174.362 175.510 0.017 0.000 1.016 267 N CA 0.545 53.605 53.050 0.016 0.000 0.747 267 N CB -0.562 37.931 38.487 0.011 0.000 0.895 267 N HN 0.558 nan 8.380 nan 0.000 0.543 268 A N 1.417 124.251 122.820 0.022 0.000 2.498 268 A HA 0.129 4.449 4.320 0.000 0.000 0.239 268 A C 0.676 178.281 177.584 0.034 0.000 1.068 268 A CA 0.227 52.290 52.037 0.044 0.000 0.766 268 A CB 0.394 19.438 19.000 0.073 0.000 1.003 268 A HN 0.343 nan 8.150 nan 0.000 0.497 269 Q N 1.675 121.509 119.800 0.057 0.000 2.456 269 Q HA 0.416 4.756 4.340 0.000 0.000 0.234 269 Q C -0.180 175.839 176.000 0.032 0.000 1.061 269 Q CA 0.181 56.005 55.803 0.035 0.000 0.896 269 Q CB 0.393 29.155 28.738 0.040 0.000 1.233 269 Q HN 0.724 nan 8.270 nan 0.000 0.506 270 I N -2.366 118.181 120.570 -0.038 0.000 3.170 270 I HA 0.690 4.860 4.170 0.000 0.000 0.312 270 I C -0.104 175.949 176.117 -0.106 0.000 1.085 270 I CA -1.141 60.084 61.300 -0.125 0.000 0.999 270 I CB 2.137 39.986 38.000 -0.252 0.000 1.233 270 I HN 0.122 nan 8.210 nan 0.000 0.467 271 S N 1.390 117.014 115.700 -0.128 0.000 2.525 271 S HA 0.573 5.043 4.470 0.000 0.000 0.290 271 S C 0.020 174.567 174.600 -0.088 0.000 1.152 271 S CA -0.785 57.368 58.200 -0.077 0.000 1.072 271 S CB 0.925 64.096 63.200 -0.048 0.000 1.027 271 S HN 0.626 nan 8.310 nan 0.000 0.500 272 L N 3.166 124.355 121.223 -0.058 0.000 2.928 272 L HA 0.357 4.697 4.340 0.000 0.000 0.246 272 L C -0.355 176.517 176.870 0.004 0.000 1.239 272 L CA -0.251 54.556 54.840 -0.055 0.000 1.035 272 L CB 0.041 42.058 42.059 -0.070 0.000 1.360 272 L HN 0.529 nan 8.230 nan 0.000 0.529 273 D N 0.713 121.129 120.400 0.027 0.000 2.308 273 D HA 0.108 4.748 4.640 0.000 0.000 0.251 273 D C 1.242 177.617 176.300 0.124 0.000 1.127 273 D CA 0.114 54.153 54.000 0.065 0.000 0.876 273 D CB 2.281 43.117 40.800 0.060 0.000 1.176 273 D HN 0.173 nan 8.370 nan 0.000 0.446 274 G N 1.788 110.673 108.800 0.143 0.000 2.586 274 G HA2 -0.214 3.747 3.960 0.000 0.000 0.215 274 G HA3 -0.214 3.747 3.960 0.000 0.000 0.215 274 G C 0.826 175.881 174.900 0.257 0.000 1.128 274 G CA 0.304 45.531 45.100 0.212 0.000 0.774 274 G HN 0.497 nan 8.290 nan 0.000 0.543 275 D N -0.821 119.707 120.400 0.214 0.000 2.369 275 D HA 0.095 4.735 4.640 0.000 0.000 0.211 275 D C 1.438 177.946 176.300 0.347 0.000 1.077 275 D CA -0.087 54.044 54.000 0.218 0.000 0.842 275 D CB 0.395 41.269 40.800 0.124 0.000 0.947 275 D HN 0.166 nan 8.370 nan 0.000 0.509 276 V N -0.615 119.502 119.914 0.338 0.000 3.408 276 V HA 0.188 4.308 4.120 0.000 0.000 0.263 276 V C -0.249 175.912 176.094 0.111 0.000 1.503 276 V CA 0.750 63.200 62.300 0.249 0.000 1.046 276 V CB 0.984 32.881 31.823 0.122 0.000 0.851 276 V HN 0.125 nan 8.190 nan 0.000 0.435 277 T N 3.007 117.661 114.554 0.166 0.000 2.963 277 T HA 0.608 4.958 4.350 0.000 0.000 0.328 277 T C -0.985 173.907 174.700 0.320 0.000 1.048 277 T CA -0.181 61.935 62.100 0.027 0.000 1.033 277 T CB 0.470 69.317 68.868 -0.035 0.000 1.010 277 T HN 0.324 nan 8.240 nan 0.000 0.469 278 F N 1.121 121.235 119.950 0.274 0.000 2.643 278 F HA 0.929 5.456 4.527 0.000 0.000 0.314 278 F C -1.765 174.029 175.800 -0.009 0.000 1.096 278 F CA -2.049 56.076 58.000 0.208 0.000 0.953 278 F CB 1.393 40.506 39.000 0.188 0.000 1.345 278 F HN 0.327 nan 8.300 nan 0.000 0.468 279 F N 0.749 120.477 119.950 -0.371 0.000 2.588 279 F HA 0.827 5.354 4.527 -0.000 0.000 0.318 279 F C -0.762 174.608 175.800 -0.716 0.000 1.155 279 F CA -1.102 56.477 58.000 -0.702 0.000 0.967 279 F CB 1.800 40.061 39.000 -1.232 0.000 1.236 279 F HN 0.996 nan 8.300 nan 0.000 0.455 280 G N 2.488 110.538 108.800 -1.250 0.000 2.660 280 G HA2 0.838 4.798 3.960 0.000 0.000 0.290 280 G HA3 0.838 4.798 3.960 0.000 0.000 0.290 280 G C -2.373 171.821 174.900 -1.176 0.000 1.432 280 G CA -0.398 43.948 45.100 -1.257 0.000 0.807 280 G HN 1.149 nan 8.290 nan 0.000 0.485 281 A N -0.491 122.010 122.820 -0.532 0.000 2.475 281 A HA 0.834 5.154 4.320 0.000 0.000 0.301 281 A C -1.691 176.000 177.584 0.178 0.000 1.059 281 A CA -0.617 51.332 52.037 -0.147 0.000 0.710 281 A CB 2.086 20.941 19.000 -0.243 0.000 1.288 281 A HN 1.744 nan 8.150 nan 0.000 0.408 282 L N 0.930 122.385 121.223 0.387 0.000 2.385 282 L HA 0.644 4.984 4.340 0.000 0.000 0.273 282 L C -0.312 176.748 176.870 0.318 0.000 0.990 282 L CA -0.367 54.691 54.840 0.365 0.000 0.821 282 L CB 1.784 44.090 42.059 0.413 0.000 1.279 282 L HN 0.698 nan 8.230 nan 0.000 0.412 283 K N 5.186 125.658 120.400 0.120 0.000 2.276 283 K HA 0.497 4.818 4.320 0.000 0.000 0.285 283 K C -1.006 175.494 176.600 -0.166 0.000 1.062 283 K CA -0.472 55.627 56.287 -0.313 0.000 0.918 283 K CB 0.548 32.781 32.500 -0.445 0.000 1.055 283 K HN 0.746 nan 8.250 nan 0.000 0.477 284 L N 5.232 126.358 121.223 -0.161 0.000 2.417 284 L HA 0.223 4.563 4.340 0.000 0.000 0.268 284 L C 0.617 177.446 176.870 -0.069 0.000 1.158 284 L CA -0.659 54.150 54.840 -0.052 0.000 0.819 284 L CB 0.466 42.534 42.059 0.016 0.000 1.112 284 L HN 0.590 nan 8.230 nan 0.000 0.458 285 L N 0.000 121.200 121.223 -0.038 0.000 2.949 285 L HA 0.000 4.340 4.340 0.000 0.000 0.249 285 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 285 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502