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_B 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 -0.003 0.000 1.182 142 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 142 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 143 T N -2.980 111.576 114.554 0.003 0.000 3.001 143 T HA 0.264 4.614 4.350 0.000 0.000 0.251 143 T C 0.691 175.399 174.700 0.015 0.000 1.040 143 T CA 0.686 62.791 62.100 0.008 0.000 0.985 143 T CB 0.253 69.131 68.868 0.016 0.000 1.011 143 T HN 0.897 nan 8.240 nan 0.000 0.509 144 Q N 1.927 121.732 119.800 0.009 0.000 2.417 144 Q HA -0.129 4.211 4.340 0.000 0.000 0.362 144 Q C -1.374 174.656 176.000 0.050 0.000 1.384 144 Q CA -0.025 55.786 55.803 0.012 0.000 1.017 144 Q CB -0.959 27.784 28.738 0.008 0.000 1.157 144 Q HN 0.584 nan 8.270 nan 0.000 0.313 145 D N 1.079 121.512 120.400 0.056 0.000 2.378 145 D HA 0.360 5.000 4.640 0.000 0.000 0.238 145 D C 0.566 176.956 176.300 0.150 0.000 1.180 145 D CA 0.769 54.832 54.000 0.104 0.000 0.895 145 D CB 0.614 41.477 40.800 0.105 0.000 1.192 145 D HN 0.599 nan 8.370 nan 0.000 0.438 146 C N -0.212 119.198 119.300 0.184 0.000 3.283 146 C HA 0.748 5.208 4.460 0.000 0.000 0.359 146 C C -1.107 173.916 174.990 0.055 0.000 1.160 146 C CA -1.151 57.981 59.018 0.189 0.000 1.232 146 C CB 0.074 27.990 27.740 0.295 0.000 1.571 146 C HN 0.695 nan 8.230 nan 0.000 0.522 147 L N 1.713 122.841 121.223 -0.158 0.000 2.422 147 L HA 0.788 5.128 4.340 0.000 0.000 0.264 147 L C -0.928 175.578 176.870 -0.607 0.000 0.984 147 L CA -0.097 54.472 54.840 -0.452 0.000 0.819 147 L CB 1.990 43.874 42.059 -0.292 0.000 1.330 147 L HN 1.023 nan 8.230 nan 0.000 0.410 148 Q N 3.428 122.708 119.800 -0.867 0.000 2.347 148 Q HA 0.555 4.895 4.340 0.000 0.000 0.271 148 Q C -2.027 173.735 176.000 -0.398 0.000 1.064 148 Q CA -0.783 54.671 55.803 -0.581 0.000 0.800 148 Q CB 2.182 30.648 28.738 -0.453 0.000 1.304 148 Q HN 0.566 nan 8.270 nan 0.000 0.438 149 L N 4.465 125.481 121.223 -0.344 0.000 2.334 149 L HA 0.633 4.973 4.340 0.000 0.000 0.273 149 L C -0.353 176.537 176.870 0.033 0.000 1.013 149 L CA -0.720 53.995 54.840 -0.209 0.000 0.816 149 L CB 1.748 43.495 42.059 -0.519 0.000 1.278 149 L HN 0.696 nan 8.230 nan 0.000 0.431 150 I N -0.598 120.160 120.570 0.313 0.000 2.730 150 I HA 0.845 5.015 4.170 0.000 0.000 0.298 150 I C 0.130 176.597 176.117 0.583 0.000 1.089 150 I CA -1.176 60.405 61.300 0.469 0.000 1.041 150 I CB 2.041 40.214 38.000 0.290 0.000 1.235 150 I HN 0.622 nan 8.210 nan 0.000 0.423 151 A N 3.025 126.145 122.820 0.500 0.000 2.561 151 A HA 0.040 4.360 4.320 0.000 0.000 0.234 151 A C -0.163 177.476 177.584 0.092 0.000 1.055 151 A CA 0.346 52.467 52.037 0.139 0.000 0.756 151 A CB -0.103 18.902 19.000 0.009 0.000 0.986 151 A HN 0.811 nan 8.150 nan 0.000 0.505 152 D N 1.663 122.061 120.400 -0.004 0.000 2.456 152 D HA 0.265 4.905 4.640 0.000 0.000 0.219 152 D C 1.234 177.522 176.300 -0.021 0.000 1.126 152 D CA 0.368 54.375 54.000 0.011 0.000 0.890 152 D CB 0.421 41.223 40.800 0.004 0.000 1.025 152 D HN 0.419 nan 8.370 nan 0.000 0.511 153 S N 2.314 118.015 115.700 0.001 0.000 2.595 153 S HA -0.101 4.369 4.470 0.000 0.000 0.235 153 S C 1.348 175.943 174.600 -0.008 0.000 0.974 153 S CA 0.249 58.444 58.200 -0.008 0.000 0.942 153 S CB 0.164 63.369 63.200 0.008 0.000 0.766 153 S HN 0.379 nan 8.310 nan 0.000 0.536 154 E N 1.124 121.322 120.200 -0.005 0.000 2.340 154 E HA 0.189 4.539 4.350 0.000 0.000 0.194 154 E C -0.025 176.568 176.600 -0.012 0.000 0.996 154 E CA 0.484 56.882 56.400 -0.003 0.000 0.869 154 E CB 0.392 30.096 29.700 0.006 0.000 0.835 154 E HN 0.468 nan 8.360 nan 0.000 0.493 155 T N 2.427 116.967 114.554 -0.023 0.000 2.888 155 T HA 0.415 4.766 4.350 0.000 0.000 0.284 155 T C -2.595 172.078 174.700 -0.045 0.000 1.017 155 T CA -1.569 60.512 62.100 -0.031 0.000 1.022 155 T CB 1.752 70.599 68.868 -0.035 0.000 1.013 155 T HN -0.006 nan 8.240 nan 0.000 0.465 156 P HA 0.168 nan 4.420 nan 0.000 0.274 156 P C 0.064 177.332 177.300 -0.053 0.000 1.231 156 P CA -0.410 62.666 63.100 -0.039 0.000 0.790 156 P CB 0.197 31.883 31.700 -0.024 0.000 0.951 157 T N -0.030 114.489 114.554 -0.059 0.000 2.932 157 T HA 0.231 4.581 4.350 0.000 0.000 0.312 157 T C 0.622 175.310 174.700 -0.019 0.000 1.071 157 T CA -0.428 61.632 62.100 -0.067 0.000 1.128 157 T CB -0.223 68.603 68.868 -0.070 0.000 0.984 157 T HN 0.210 nan 8.240 nan 0.000 0.549 158 I N 2.785 123.363 120.570 0.013 0.000 2.371 158 I HA 0.197 4.367 4.170 0.000 0.000 0.290 158 I C 0.545 176.757 176.117 0.158 0.000 1.028 158 I CA -0.735 60.610 61.300 0.074 0.000 1.345 158 I CB 0.938 38.987 38.000 0.083 0.000 1.407 158 I HN 0.514 nan 8.210 nan 0.000 0.501 159 Q N 6.807 126.676 119.800 0.116 0.000 2.271 159 Q HA 0.522 4.862 4.340 0.000 0.000 0.258 159 Q C -0.736 175.358 176.000 0.157 0.000 0.936 159 Q CA -0.510 55.373 55.803 0.132 0.000 0.909 159 Q CB 2.388 31.166 28.738 0.067 0.000 1.253 159 Q HN 0.512 nan 8.270 nan 0.000 0.440 160 K N -0.096 120.445 120.400 0.236 0.000 2.592 160 K HA 0.350 4.670 4.320 0.000 0.000 0.265 160 K C -0.266 176.454 176.600 0.200 0.000 1.006 160 K CA 0.205 56.607 56.287 0.192 0.000 0.907 160 K CB 0.889 33.480 32.500 0.151 0.000 1.309 160 K HN 0.694 nan 8.250 nan 0.000 0.452 161 G N 2.931 111.764 108.800 0.055 0.000 2.295 161 G HA2 -0.307 3.653 3.960 0.000 0.000 0.287 161 G HA3 -0.307 3.653 3.960 0.000 0.000 0.287 161 G C 0.337 175.155 174.900 -0.136 0.000 1.055 161 G CA 1.338 46.407 45.100 -0.051 0.000 0.922 161 G HN 1.430 nan 8.290 nan 0.000 0.503 162 S N -3.370 112.308 115.700 -0.037 0.000 2.981 162 S HA -0.277 4.193 4.470 0.000 0.000 0.274 162 S C 0.834 175.485 174.600 0.084 0.000 1.297 162 S CA 2.048 60.235 58.200 -0.022 0.000 1.266 162 S CB -1.145 62.003 63.200 -0.086 0.000 1.542 162 S HN 1.421 nan 8.310 nan 0.000 0.674 163 Y N 1.073 121.372 120.300 -0.001 0.000 2.480 163 Y HA 0.696 5.246 4.550 0.000 0.000 0.323 163 Y C 0.952 176.754 175.900 -0.163 0.000 1.267 163 Y CA -0.537 57.480 58.100 -0.139 0.000 1.336 163 Y CB 1.044 39.351 38.460 -0.255 0.000 1.361 163 Y HN 0.207 nan 8.280 nan 0.000 0.518 164 T N 1.794 116.210 114.554 -0.230 0.000 2.928 164 T HA 0.650 5.000 4.350 0.000 0.000 0.296 164 T C -1.700 172.715 174.700 -0.474 0.000 1.000 164 T CA -0.414 61.576 62.100 -0.183 0.000 0.989 164 T CB -0.193 68.622 68.868 -0.088 0.000 1.005 164 T HN 0.221 nan 8.240 nan 0.000 0.442 165 F N 3.589 123.501 119.950 -0.064 0.000 2.480 165 F HA 0.624 5.151 4.527 0.000 0.000 0.329 165 F C 0.504 176.146 175.800 -0.264 0.000 1.091 165 F CA -1.083 56.837 58.000 -0.133 0.000 0.972 165 F CB 1.711 40.666 39.000 -0.076 0.000 1.150 165 F HN 0.431 nan 8.300 nan 0.000 0.467 166 V N 2.070 121.791 119.914 -0.322 0.000 2.607 166 V HA 0.573 4.693 4.120 0.000 0.000 0.289 166 V C -2.688 172.896 176.094 -0.850 0.000 1.053 166 V CA -2.356 59.563 62.300 -0.635 0.000 0.996 166 V CB 1.203 32.460 31.823 -0.943 0.000 0.995 166 V HN 0.526 nan 8.190 nan 0.000 0.476 167 P HA 0.263 nan 4.420 nan 0.000 0.276 167 P C -1.249 175.811 177.300 -0.400 0.000 1.264 167 P CA 0.288 63.172 63.100 -0.361 0.000 0.769 167 P CB 0.087 31.676 31.700 -0.184 0.000 0.840 168 W N 3.885 125.210 121.300 0.041 0.000 2.449 168 W HA 0.577 5.237 4.660 0.000 0.000 0.331 168 W C -0.132 176.409 176.519 0.036 0.000 1.119 168 W CA -0.776 56.599 57.345 0.050 0.000 1.240 168 W CB 1.077 30.580 29.460 0.072 0.000 1.251 168 W HN 0.148 nan 8.180 nan 0.000 0.576 169 L N 3.339 124.776 121.223 0.357 0.000 2.385 169 L HA 0.402 4.742 4.340 0.000 0.000 0.273 169 L C -0.700 176.271 176.870 0.167 0.000 0.990 169 L CA -1.364 53.596 54.840 0.199 0.000 0.821 169 L CB 1.429 43.581 42.059 0.155 0.000 1.279 169 L HN 0.287 nan 8.230 nan 0.000 0.412 170 L N 3.288 124.571 121.223 0.100 0.000 2.565 170 L HA 0.071 4.412 4.340 0.000 0.000 0.275 170 L C 1.228 178.129 176.870 0.051 0.000 1.137 170 L CA 0.879 55.742 54.840 0.038 0.000 0.915 170 L CB 1.074 43.144 42.059 0.018 0.000 1.232 170 L HN 0.794 nan 8.230 nan 0.000 0.473 171 S N 5.519 121.233 115.700 0.024 0.000 2.345 171 S HA 0.056 4.526 4.470 0.000 0.000 0.220 171 S C 0.263 174.982 174.600 0.198 0.000 1.031 171 S CA 1.126 59.387 58.200 0.103 0.000 0.996 171 S CB -0.121 63.138 63.200 0.100 0.000 0.882 171 S HN 0.725 nan 8.310 nan 0.000 0.445 172 F N -0.735 119.227 119.950 0.020 0.000 2.746 172 F HA 0.656 5.183 4.527 0.000 0.000 0.311 172 F C -1.335 174.470 175.800 0.008 0.000 1.135 172 F CA -1.317 56.692 58.000 0.016 0.000 0.954 172 F CB 0.933 39.943 39.000 0.016 0.000 1.276 172 F HN 0.012 nan 8.300 nan 0.000 0.440 173 K N 2.969 123.467 120.400 0.163 0.000 2.397 173 K HA 0.652 4.972 4.320 0.000 0.000 0.253 173 K C -1.676 175.077 176.600 0.255 0.000 0.932 173 K CA -0.856 55.465 56.287 0.057 0.000 0.795 173 K CB 2.067 34.575 32.500 0.013 0.000 1.159 173 K HN 0.999 nan 8.250 nan 0.000 0.424 174 R N 3.142 123.792 120.500 0.250 0.000 2.473 174 R HA 0.452 4.793 4.340 0.000 0.000 0.303 174 R C -0.893 175.491 176.300 0.140 0.000 1.002 174 R CA 0.227 56.463 56.100 0.227 0.000 0.884 174 R CB 1.297 31.781 30.300 0.306 0.000 1.173 174 R HN 0.964 nan 8.270 nan 0.000 0.464 175 G N 1.320 110.177 108.800 0.096 0.000 2.592 175 G HA2 -0.259 3.701 3.960 0.000 0.000 0.684 175 G HA3 -0.259 3.701 3.960 0.000 0.000 0.684 175 G C 0.278 175.215 174.900 0.062 0.000 1.291 175 G CA -0.174 44.970 45.100 0.074 0.000 0.891 175 G HN 0.606 nan 8.290 nan 0.000 0.544 176 S N -0.115 115.619 115.700 0.057 0.000 2.356 176 S HA 0.537 5.007 4.470 0.000 0.000 0.219 176 S C 1.760 176.395 174.600 0.058 0.000 1.036 176 S CA 1.911 60.141 58.200 0.050 0.000 0.965 176 S CB -0.507 62.720 63.200 0.045 0.000 0.864 176 S HN 2.381 nan 8.310 nan 0.000 0.471 177 A N 2.172 125.045 122.820 0.088 0.000 2.466 177 A HA 0.512 4.832 4.320 0.000 0.000 0.238 177 A C -0.036 177.610 177.584 0.104 0.000 1.074 177 A CA -0.356 51.757 52.037 0.126 0.000 0.774 177 A CB -0.696 18.445 19.000 0.234 0.000 1.015 177 A HN 0.846 nan 8.150 nan 0.000 0.498 178 L N 0.015 121.266 121.223 0.047 0.000 2.619 178 L HA -0.152 4.188 4.340 0.000 0.000 0.533 178 L C 0.114 176.956 176.870 -0.047 0.000 1.002 178 L CA 1.939 56.759 54.840 -0.034 0.000 1.266 178 L CB -1.461 40.601 42.059 0.004 0.000 1.549 178 L HN 1.120 nan 8.230 nan 0.000 0.778 179 E N 1.509 121.662 120.200 -0.079 0.000 2.407 179 E HA 0.579 4.929 4.350 0.000 0.000 0.279 179 E C -0.941 175.608 176.600 -0.085 0.000 1.012 179 E CA -1.147 55.213 56.400 -0.067 0.000 0.800 179 E CB 1.936 31.616 29.700 -0.034 0.000 1.276 179 E HN 0.467 nan 8.360 nan 0.000 0.452 180 E N 1.593 121.751 120.200 -0.071 0.000 2.223 180 E HA 0.090 4.440 4.350 0.000 0.000 0.282 180 E C -0.234 176.350 176.600 -0.028 0.000 1.046 180 E CA -0.233 56.133 56.400 -0.057 0.000 0.857 180 E CB 1.034 30.713 29.700 -0.036 0.000 1.055 180 E HN 0.461 nan 8.360 nan 0.000 0.409 181 K N 3.476 123.861 120.400 -0.024 0.000 3.215 181 K HA 0.076 4.396 4.320 0.000 0.000 0.171 181 K C -0.193 176.408 176.600 0.002 0.000 1.127 181 K CA 0.652 56.930 56.287 -0.016 0.000 1.421 181 K CB 0.328 32.811 32.500 -0.027 0.000 1.962 181 K HN 0.497 nan 8.250 nan 0.000 0.478 182 E N 1.210 121.412 120.200 0.002 0.000 2.490 182 E HA 0.169 4.519 4.350 0.000 0.000 0.232 182 E C -1.011 175.608 176.600 0.032 0.000 1.091 182 E CA -0.130 56.273 56.400 0.005 0.000 1.050 182 E CB 0.012 29.699 29.700 -0.022 0.000 1.342 182 E HN 0.524 nan 8.360 nan 0.000 0.454 183 N N 2.271 121.024 118.700 0.087 0.000 2.850 183 N HA -0.200 4.540 4.740 0.000 0.000 0.249 183 N C -1.298 174.383 175.510 0.285 0.000 1.060 183 N CA 1.446 54.618 53.050 0.205 0.000 0.825 183 N CB -0.590 37.979 38.487 0.136 0.000 1.132 183 N HN 0.459 nan 8.380 nan 0.000 0.564 184 K N -0.585 119.904 120.400 0.148 0.000 2.480 184 K HA 0.540 4.860 4.320 0.000 0.000 0.258 184 K C -0.564 176.045 176.600 0.015 0.000 0.990 184 K CA -1.002 55.366 56.287 0.135 0.000 0.857 184 K CB 1.464 34.020 32.500 0.095 0.000 1.384 184 K HN 0.039 nan 8.250 nan 0.000 0.446 185 I N 2.166 122.712 120.570 -0.040 0.000 2.352 185 I HA 0.100 4.271 4.170 0.000 0.000 0.290 185 I C -0.550 175.475 176.117 -0.153 0.000 1.036 185 I CA -0.898 60.291 61.300 -0.184 0.000 1.336 185 I CB 0.773 38.541 38.000 -0.387 0.000 1.407 185 I HN 0.367 nan 8.210 nan 0.000 0.497 186 L N 8.761 129.899 121.223 -0.141 0.000 2.272 186 L HA 0.420 4.760 4.340 0.000 0.000 0.289 186 L C -0.362 176.412 176.870 -0.159 0.000 1.032 186 L CA -0.294 54.470 54.840 -0.128 0.000 0.810 186 L CB 1.448 43.456 42.059 -0.084 0.000 1.205 186 L HN 0.268 nan 8.230 nan 0.000 0.422 187 V N 6.825 126.622 119.914 -0.196 0.000 2.455 187 V HA 0.264 4.385 4.120 0.000 0.000 0.273 187 V C 1.044 177.077 176.094 -0.102 0.000 1.045 187 V CA -0.342 61.822 62.300 -0.227 0.000 0.976 187 V CB 0.773 32.400 31.823 -0.326 0.000 0.993 187 V HN 0.765 nan 8.190 nan 0.000 0.475 188 K N 2.753 123.134 120.400 -0.032 0.000 2.348 188 K HA 0.260 4.580 4.320 0.000 0.000 0.194 188 K C 0.238 176.868 176.600 0.050 0.000 1.052 188 K CA 0.417 56.709 56.287 0.007 0.000 1.004 188 K CB 0.680 33.190 32.500 0.016 0.000 0.873 188 K HN 0.715 nan 8.250 nan 0.000 0.523 189 E N 1.157 121.426 120.200 0.115 0.000 2.265 189 E HA 0.074 4.424 4.350 0.000 0.000 0.262 189 E C -0.876 175.857 176.600 0.222 0.000 0.889 189 E CA -0.347 56.139 56.400 0.143 0.000 0.789 189 E CB 1.921 31.707 29.700 0.143 0.000 1.221 189 E HN -0.076 nan 8.360 nan 0.000 0.414 190 T N 1.469 116.110 114.554 0.146 0.000 2.940 190 T HA 0.467 4.818 4.350 0.000 0.000 0.309 190 T C 0.451 175.267 174.700 0.194 0.000 1.056 190 T CA 0.739 62.936 62.100 0.161 0.000 1.137 190 T CB 0.563 69.480 68.868 0.082 0.000 0.976 190 T HN 0.702 nan 8.240 nan 0.000 0.547 191 G N 2.542 111.492 108.800 0.251 0.000 2.336 191 G HA2 0.356 4.316 3.960 0.000 0.000 0.286 191 G HA3 0.356 4.316 3.960 0.000 0.000 0.286 191 G C -2.012 172.906 174.900 0.031 0.000 1.269 191 G CA -0.982 44.176 45.100 0.096 0.000 0.873 191 G HN 0.669 nan 8.290 nan 0.000 0.494 192 Y N -0.251 120.008 120.300 -0.069 0.000 2.308 192 Y HA 0.734 5.284 4.550 0.000 0.000 0.329 192 Y C -0.208 175.598 175.900 -0.156 0.000 1.111 192 Y CA -0.081 58.037 58.100 0.030 0.000 1.179 192 Y CB 1.389 39.861 38.460 0.020 0.000 1.201 192 Y HN 0.344 nan 8.280 nan 0.000 0.483 193 F N 2.900 122.978 119.950 0.212 0.000 2.565 193 F HA 0.346 4.873 4.527 0.000 0.000 0.313 193 F C -0.865 175.092 175.800 0.261 0.000 1.091 193 F CA -1.402 56.716 58.000 0.197 0.000 0.915 193 F CB 1.284 40.341 39.000 0.095 0.000 1.208 193 F HN 0.268 nan 8.300 nan 0.000 0.453 194 F N 4.811 124.942 119.950 0.302 0.000 2.411 194 F HA 0.695 5.222 4.527 0.000 0.000 0.355 194 F C -0.816 175.149 175.800 0.276 0.000 1.117 194 F CA -0.993 57.150 58.000 0.237 0.000 1.139 194 F CB 0.243 39.353 39.000 0.182 0.000 1.120 194 F HN 0.263 nan 8.300 nan 0.000 0.493 195 I N 8.003 128.378 120.570 -0.324 0.000 2.433 195 I HA 0.342 4.512 4.170 0.000 0.000 0.292 195 I C -1.275 174.568 176.117 -0.456 0.000 1.001 195 I CA -1.066 60.074 61.300 -0.266 0.000 1.119 195 I CB 1.624 39.654 38.000 0.051 0.000 1.289 195 I HN 0.575 nan 8.210 nan 0.000 0.438 196 Y N 3.132 123.186 120.300 -0.410 0.000 2.524 196 Y HA 0.942 5.492 4.550 0.000 0.000 0.347 196 Y C -0.446 175.392 175.900 -0.102 0.000 1.005 196 Y CA -1.497 56.360 58.100 -0.405 0.000 1.025 196 Y CB 1.788 40.032 38.460 -0.361 0.000 1.275 196 Y HN 0.578 nan 8.280 nan 0.000 0.460 197 G N 1.890 110.604 108.800 -0.144 0.000 2.766 197 G HA2 0.504 4.464 3.960 0.000 0.000 0.297 197 G HA3 0.504 4.464 3.960 0.000 0.000 0.297 197 G C -2.487 172.330 174.900 -0.137 0.000 1.431 197 G CA -0.938 44.137 45.100 -0.042 0.000 1.042 197 G HN 0.880 nan 8.290 nan 0.000 0.542 198 Q N 0.374 119.924 119.800 -0.417 0.000 2.359 198 Q HA 0.705 5.046 4.340 0.000 0.000 0.274 198 Q C -1.862 173.788 176.000 -0.583 0.000 1.074 198 Q CA -0.954 54.576 55.803 -0.454 0.000 0.810 198 Q CB 3.201 31.609 28.738 -0.550 0.000 1.342 198 Q HN 1.046 nan 8.270 nan 0.000 0.427 199 V N 3.894 123.462 119.914 -0.577 0.000 2.888 199 V HA 0.584 4.705 4.120 0.000 0.000 0.309 199 V C -2.015 173.681 176.094 -0.663 0.000 1.114 199 V CA -0.894 61.016 62.300 -0.649 0.000 0.940 199 V CB 1.953 33.250 31.823 -0.878 0.000 1.021 199 V HN 0.820 nan 8.190 nan 0.000 0.426 200 L N 7.304 128.236 121.223 -0.484 0.000 2.268 200 L HA 0.590 4.930 4.340 0.000 0.000 0.289 200 L C -1.110 175.516 176.870 -0.407 0.000 1.064 200 L CA -0.086 54.555 54.840 -0.332 0.000 0.824 200 L CB 0.180 42.156 42.059 -0.138 0.000 1.202 200 L HN 0.695 nan 8.230 nan 0.000 0.433 201 Y N 3.239 123.518 120.300 -0.035 0.000 2.359 201 Y HA 0.311 4.861 4.550 0.000 0.000 0.334 201 Y C 1.467 177.353 175.900 -0.022 0.000 1.058 201 Y CA -0.087 57.991 58.100 -0.037 0.000 1.244 201 Y CB 1.282 39.723 38.460 -0.033 0.000 1.187 201 Y HN 0.662 nan 8.280 nan 0.000 0.510 202 T N 1.147 115.765 114.554 0.107 0.000 3.200 202 T HA 0.059 4.409 4.350 0.000 0.000 0.284 202 T C -0.471 174.267 174.700 0.063 0.000 1.009 202 T CA -0.281 61.855 62.100 0.061 0.000 0.907 202 T CB -0.448 68.432 68.868 0.021 0.000 1.120 202 T HN 0.627 nan 8.240 nan 0.000 0.534 203 D N 1.755 122.208 120.400 0.089 0.000 2.225 203 D HA 0.216 4.856 4.640 0.000 0.000 0.249 203 D C 0.790 177.117 176.300 0.045 0.000 1.052 203 D CA -0.465 53.570 54.000 0.059 0.000 0.909 203 D CB 1.537 42.374 40.800 0.061 0.000 1.186 203 D HN 0.400 nan 8.370 nan 0.000 0.431 204 K N 0.352 120.775 120.400 0.038 0.000 2.493 204 K HA 0.132 4.452 4.320 0.000 0.000 0.207 204 K C 0.375 177.005 176.600 0.050 0.000 1.033 204 K CA -0.572 55.737 56.287 0.037 0.000 1.161 204 K CB -0.212 32.308 32.500 0.033 0.000 0.873 204 K HN 0.345 nan 8.250 nan 0.000 0.491 205 T N -1.333 113.256 114.554 0.058 0.000 2.898 205 T HA -0.020 4.331 4.350 0.000 0.000 0.301 205 T C 1.383 176.181 174.700 0.163 0.000 1.049 205 T CA -0.485 61.691 62.100 0.127 0.000 1.095 205 T CB 0.254 69.209 68.868 0.144 0.000 0.976 205 T HN 0.418 nan 8.240 nan 0.000 0.539 206 Y N 1.544 121.825 120.300 -0.031 0.000 2.133 206 Y HA 0.012 4.562 4.550 0.000 0.000 0.279 206 Y C 0.618 176.491 175.900 -0.045 0.000 1.209 206 Y CA 0.504 58.586 58.100 -0.031 0.000 1.152 206 Y CB -0.496 37.947 38.460 -0.027 0.000 0.961 206 Y HN 0.934 nan 8.280 nan 0.000 0.512 207 A N 0.843 123.219 122.820 -0.740 0.000 2.547 207 A HA 0.678 4.998 4.320 0.000 0.000 0.297 207 A C -0.935 176.327 177.584 -0.537 0.000 1.056 207 A CA -1.025 50.593 52.037 -0.698 0.000 0.688 207 A CB 1.419 19.853 19.000 -0.944 0.000 1.282 207 A HN 0.217 nan 8.150 nan 0.000 0.400 208 M N 0.568 119.877 119.600 -0.486 0.000 2.727 208 M HA 0.873 5.353 4.480 0.000 0.000 0.300 208 M C 0.329 176.140 176.300 -0.815 0.000 1.246 208 M CA -0.113 54.781 55.300 -0.676 0.000 0.835 208 M CB 1.813 33.883 32.600 -0.884 0.000 1.755 208 M HN 1.660 nan 8.290 nan 0.000 0.473 209 G N 0.254 108.481 108.800 -0.954 0.000 2.316 209 G HA2 0.478 4.438 3.960 0.000 0.000 0.296 209 G HA3 0.478 4.438 3.960 0.000 0.000 0.296 209 G C -1.891 172.993 174.900 -0.028 0.000 1.399 209 G CA -0.769 44.077 45.100 -0.424 0.000 0.833 209 G HN 1.028 nan 8.290 nan 0.000 0.565 210 H N -1.412 117.640 119.070 -0.030 0.000 2.907 210 H HA 0.804 5.360 4.556 0.000 0.000 0.361 210 H C -1.364 173.884 175.328 -0.133 0.000 1.194 210 H CA -1.235 54.762 56.048 -0.085 0.000 1.152 210 H CB 1.534 31.278 29.762 -0.030 0.000 1.867 210 H HN 0.552 nan 8.280 nan 0.000 0.561 211 L N 1.764 122.899 121.223 -0.146 0.000 2.362 211 L HA 0.460 4.800 4.340 0.000 0.000 0.275 211 L C -0.111 176.675 176.870 -0.140 0.000 0.998 211 L CA -0.747 53.981 54.840 -0.186 0.000 0.820 211 L CB 2.068 44.000 42.059 -0.212 0.000 1.270 211 L HN 0.433 nan 8.230 nan 0.000 0.415 212 I N 3.400 123.907 120.570 -0.106 0.000 2.291 212 I HA 0.240 4.410 4.170 0.000 0.000 0.290 212 I C -0.121 175.947 176.117 -0.082 0.000 1.050 212 I CA -0.147 61.120 61.300 -0.055 0.000 1.245 212 I CB 0.915 38.988 38.000 0.120 0.000 1.405 212 I HN 0.658 nan 8.210 nan 0.000 0.478 213 Q N 5.980 125.746 119.800 -0.056 0.000 2.248 213 Q HA 0.552 4.893 4.340 0.000 0.000 0.263 213 Q C -0.376 175.607 176.000 -0.028 0.000 1.007 213 Q CA -0.952 54.820 55.803 -0.052 0.000 0.877 213 Q CB 2.627 31.358 28.738 -0.011 0.000 1.315 213 Q HN 0.474 nan 8.270 nan 0.000 0.454 214 R N 1.505 121.970 120.500 -0.059 0.000 2.343 214 R HA 0.261 4.601 4.340 0.000 0.000 0.320 214 R C -1.067 175.205 176.300 -0.046 0.000 0.956 214 R CA -0.461 55.602 56.100 -0.062 0.000 0.836 214 R CB 0.942 31.184 30.300 -0.096 0.000 1.151 214 R HN 0.442 nan 8.270 nan 0.000 0.450 215 K N 4.695 125.070 120.400 -0.043 0.000 2.266 215 K HA 0.183 4.504 4.320 0.000 0.000 0.274 215 K C -0.671 175.887 176.600 -0.070 0.000 1.090 215 K CA -0.380 55.883 56.287 -0.041 0.000 0.925 215 K CB 0.739 33.220 32.500 -0.031 0.000 1.225 215 K HN 0.469 nan 8.250 nan 0.000 0.458 216 K N 2.158 122.516 120.400 -0.071 0.000 2.270 216 K HA 0.032 4.353 4.320 0.000 0.000 0.276 216 K C 1.291 177.821 176.600 -0.118 0.000 1.023 216 K CA -0.360 55.871 56.287 -0.093 0.000 0.955 216 K CB 1.290 33.752 32.500 -0.064 0.000 0.975 216 K HN 0.381 nan 8.250 nan 0.000 0.471 217 V N -1.112 118.685 119.914 -0.195 0.000 2.878 217 V HA 0.002 4.122 4.120 0.000 0.000 0.250 217 V C 0.492 176.496 176.094 -0.149 0.000 1.075 217 V CA 0.716 62.880 62.300 -0.228 0.000 1.096 217 V CB -0.486 31.113 31.823 -0.374 0.000 0.724 217 V HN 0.556 nan 8.190 nan 0.000 0.467 218 H N -0.027 118.986 119.070 -0.095 0.000 2.492 218 H HA 0.855 5.411 4.556 0.000 0.000 0.345 218 H C -0.739 174.394 175.328 -0.325 0.000 1.136 218 H CA -0.971 54.963 56.048 -0.189 0.000 1.202 218 H CB 2.013 31.756 29.762 -0.033 0.000 1.524 218 H HN 0.153 nan 8.280 nan 0.000 0.506 219 V N 3.172 122.764 119.914 -0.537 0.000 2.971 219 V HA 0.475 4.595 4.120 0.000 0.000 0.309 219 V C -1.002 174.521 176.094 -0.951 0.000 1.130 219 V CA -0.819 61.186 62.300 -0.493 0.000 0.964 219 V CB 2.245 33.923 31.823 -0.241 0.000 1.029 219 V HN 0.565 nan 8.190 nan 0.000 0.427 220 F N 0.964 120.925 119.950 0.019 0.000 2.581 220 F HA 0.744 5.271 4.527 0.000 0.000 0.311 220 F C 0.862 176.666 175.800 0.005 0.000 1.113 220 F CA 0.384 58.389 58.000 0.008 0.000 0.935 220 F CB 2.172 41.175 39.000 0.005 0.000 1.232 220 F HN 0.955 nan 8.300 nan 0.000 0.445 221 G N 2.367 111.276 108.800 0.182 0.000 2.574 221 G HA2 -0.297 3.664 3.960 0.000 0.000 0.286 221 G HA3 -0.297 3.664 3.960 0.000 0.000 0.286 221 G C 0.359 175.294 174.900 0.058 0.000 1.212 221 G CA 0.466 45.628 45.100 0.104 0.000 0.979 221 G HN 0.647 nan 8.290 nan 0.000 0.557 222 D N 2.065 122.494 120.400 0.048 0.000 2.349 222 D HA 0.113 4.754 4.640 0.000 0.000 0.224 222 D C 1.092 177.408 176.300 0.025 0.000 1.029 222 D CA 0.603 54.620 54.000 0.029 0.000 0.879 222 D CB 0.112 40.927 40.800 0.024 0.000 0.906 222 D HN 0.568 nan 8.370 nan 0.000 0.528 223 E N 0.389 120.611 120.200 0.037 0.000 2.390 223 E HA 0.255 4.605 4.350 0.000 0.000 0.261 223 E C -0.114 176.490 176.600 0.006 0.000 1.076 223 E CA -0.398 56.018 56.400 0.028 0.000 0.905 223 E CB 1.045 30.776 29.700 0.052 0.000 0.984 223 E HN 0.003 nan 8.360 nan 0.000 0.427 224 L N 0.725 121.947 121.223 -0.001 0.000 2.387 224 L HA 0.184 4.524 4.340 0.000 0.000 0.266 224 L C 1.480 178.337 176.870 -0.021 0.000 1.059 224 L CA -0.266 54.567 54.840 -0.011 0.000 0.801 224 L CB 1.043 43.099 42.059 -0.005 0.000 1.223 224 L HN 0.546 nan 8.230 nan 0.000 0.456 225 S N 0.302 115.984 115.700 -0.029 0.000 2.428 225 S HA 0.047 4.518 4.470 0.000 0.000 0.230 225 S C 0.461 175.044 174.600 -0.028 0.000 1.014 225 S CA 0.268 58.445 58.200 -0.038 0.000 0.957 225 S CB -0.189 62.985 63.200 -0.044 0.000 0.784 225 S HN 0.396 nan 8.310 nan 0.000 0.499 226 L N 3.025 124.241 121.223 -0.012 0.000 2.298 226 L HA 0.669 5.009 4.340 0.000 0.000 0.284 226 L C -0.768 176.099 176.870 -0.004 0.000 1.013 226 L CA -0.790 54.049 54.840 -0.001 0.000 0.824 226 L CB 1.779 43.857 42.059 0.032 0.000 1.221 226 L HN 0.255 nan 8.230 nan 0.000 0.418 227 V N 1.341 121.239 119.914 -0.026 0.000 2.823 227 V HA 0.773 4.893 4.120 0.000 0.000 0.312 227 V C -0.070 175.978 176.094 -0.077 0.000 1.072 227 V CA -0.220 62.054 62.300 -0.043 0.000 0.937 227 V CB 1.603 33.394 31.823 -0.053 0.000 1.013 227 V HN 0.835 nan 8.190 nan 0.000 0.430 228 T N 2.675 117.175 114.554 -0.090 0.000 2.771 228 T HA 0.476 4.826 4.350 0.000 0.000 0.291 228 T C 0.657 175.210 174.700 -0.244 0.000 0.954 228 T CA -0.445 61.571 62.100 -0.140 0.000 1.045 228 T CB 1.161 69.963 68.868 -0.111 0.000 0.917 228 T HN 0.525 nan 8.240 nan 0.000 0.484 229 L N 3.127 124.104 121.223 -0.410 0.000 2.034 229 L HA 0.416 4.756 4.340 0.000 0.000 0.203 229 L C 0.336 176.568 176.870 -1.063 0.000 1.074 229 L CA 1.345 55.669 54.840 -0.861 0.000 0.748 229 L CB -0.911 40.413 42.059 -1.225 0.000 0.905 229 L HN 0.766 nan 8.230 nan 0.000 0.439 230 F N -1.293 118.620 119.950 -0.061 0.000 2.613 230 F HA 0.628 5.155 4.527 0.000 0.000 0.314 230 F C 0.116 175.829 175.800 -0.146 0.000 1.075 230 F CA -1.228 56.721 58.000 -0.085 0.000 0.945 230 F CB 1.373 40.321 39.000 -0.086 0.000 1.310 230 F HN -0.143 nan 8.300 nan 0.000 0.467 231 R N 0.035 120.543 120.500 0.013 0.000 2.774 231 R HA 0.870 5.210 4.340 0.000 0.000 0.272 231 R C -2.151 174.038 176.300 -0.186 0.000 1.000 231 R CA -0.666 55.343 56.100 -0.152 0.000 0.906 231 R CB 1.584 31.803 30.300 -0.135 0.000 1.227 231 R HN 0.779 nan 8.270 nan 0.000 0.468 232 c N 2.059 120.456 118.600 -0.339 0.000 2.507 232 c HA 0.779 5.349 4.570 0.000 0.000 0.319 232 c C -1.028 172.971 174.090 -0.153 0.000 1.208 232 c CA -0.451 55.737 56.329 -0.234 0.000 1.619 232 c CB 1.120 43.422 42.510 -0.347 0.000 2.230 232 c HN 0.778 nan 8.230 nan 0.000 0.492 233 I N 4.052 124.567 120.570 -0.092 0.000 2.656 233 I HA 0.621 4.791 4.170 0.000 0.000 0.292 233 I C -1.038 175.020 176.117 -0.098 0.000 1.144 233 I CA 0.189 61.407 61.300 -0.136 0.000 1.038 233 I CB 1.914 39.829 38.000 -0.142 0.000 1.244 233 I HN 0.711 nan 8.210 nan 0.000 0.420 234 Q N 4.963 124.673 119.800 -0.151 0.000 2.289 234 Q HA 0.524 4.864 4.340 0.000 0.000 0.270 234 Q C -1.491 174.420 176.000 -0.147 0.000 1.038 234 Q CA -0.571 55.179 55.803 -0.089 0.000 0.812 234 Q CB 1.697 30.443 28.738 0.014 0.000 1.300 234 Q HN 0.633 nan 8.270 nan 0.000 0.427 235 N N 3.255 121.893 118.700 -0.104 0.000 2.530 235 N HA 0.296 5.037 4.740 0.000 0.000 0.273 235 N C -0.626 174.847 175.510 -0.063 0.000 1.173 235 N CA 0.264 53.247 53.050 -0.111 0.000 0.967 235 N CB 0.615 39.066 38.487 -0.060 0.000 1.109 235 N HN 0.545 nan 8.380 nan 0.000 0.453 236 M N 2.429 121.994 119.600 -0.058 0.000 2.436 236 M HA 0.454 4.934 4.480 0.000 0.000 0.331 236 M C -2.056 174.252 176.300 0.014 0.000 1.135 236 M CA -2.001 53.292 55.300 -0.012 0.000 0.987 236 M CB 1.372 33.964 32.600 -0.013 0.000 1.687 236 M HN 0.282 nan 8.290 nan 0.000 0.445 237 P HA 0.260 nan 4.420 nan 0.000 0.279 237 P C 0.084 177.401 177.300 0.028 0.000 1.276 237 P CA -0.195 62.920 63.100 0.025 0.000 0.801 237 P CB 1.354 33.068 31.700 0.023 0.000 1.127 238 E N -0.351 119.865 120.200 0.026 0.000 2.072 238 E HA -0.027 4.323 4.350 0.000 0.000 0.190 238 E C 0.890 177.503 176.600 0.022 0.000 0.982 238 E CA 1.428 57.843 56.400 0.025 0.000 0.803 238 E CB -0.514 29.199 29.700 0.021 0.000 0.755 238 E HN 0.646 nan 8.360 nan 0.000 0.453 239 T N -1.690 112.876 114.554 0.020 0.000 2.912 239 T HA 0.377 4.728 4.350 0.000 0.000 0.288 239 T C 0.407 175.119 174.700 0.020 0.000 1.030 239 T CA -0.829 61.282 62.100 0.018 0.000 1.020 239 T CB 1.800 70.678 68.868 0.016 0.000 1.056 239 T HN -0.017 nan 8.240 nan 0.000 0.480 240 L N 0.245 121.479 121.223 0.019 0.000 3.739 240 L HA -0.074 4.267 4.340 0.000 0.000 0.442 240 L C -1.926 174.959 176.870 0.025 0.000 1.241 240 L CA 0.156 55.008 54.840 0.020 0.000 0.819 240 L CB -2.488 39.582 42.059 0.018 0.000 1.679 240 L HN 0.747 nan 8.230 nan 0.000 0.889 241 P HA 0.050 nan 4.420 nan 0.000 0.263 241 P C 0.090 177.415 177.300 0.041 0.000 1.195 241 P CA 0.509 63.631 63.100 0.037 0.000 0.762 241 P CB 0.552 32.276 31.700 0.041 0.000 0.799 242 N N 2.881 121.608 118.700 0.045 0.000 2.824 242 N HA 0.163 4.903 4.740 0.000 0.000 0.224 242 N C -1.328 174.214 175.510 0.053 0.000 1.418 242 N CA -0.371 52.705 53.050 0.044 0.000 0.743 242 N CB 0.236 38.742 38.487 0.032 0.000 1.395 242 N HN 0.364 nan 8.380 nan 0.000 0.548 243 N N 0.297 119.045 118.700 0.080 0.000 2.346 243 N HA 0.298 5.038 4.740 0.000 0.000 0.289 243 N C -1.003 174.572 175.510 0.109 0.000 1.027 243 N CA -0.641 52.467 53.050 0.097 0.000 0.864 243 N CB 1.569 40.124 38.487 0.114 0.000 1.370 243 N HN 0.268 nan 8.380 nan 0.000 0.481 244 S N 0.611 116.357 115.700 0.077 0.000 2.617 244 S HA 0.587 5.057 4.470 0.000 0.000 0.283 244 S C -0.538 174.135 174.600 0.123 0.000 1.189 244 S CA -0.644 57.582 58.200 0.043 0.000 1.036 244 S CB 1.473 64.697 63.200 0.040 0.000 1.014 244 S HN 0.584 nan 8.310 nan 0.000 0.522 245 c N 3.191 121.877 118.600 0.142 0.000 2.481 245 c HA 0.716 5.286 4.570 0.000 0.000 0.324 245 c C -1.313 172.953 174.090 0.295 0.000 1.170 245 c CA -0.633 55.851 56.329 0.258 0.000 1.361 245 c CB 0.181 42.941 42.510 0.416 0.000 1.977 245 c HN 0.984 nan 8.230 nan 0.000 0.459 246 Y N 4.066 124.441 120.300 0.125 0.000 2.425 246 Y HA 0.728 5.278 4.550 0.000 0.000 0.344 246 Y C -0.296 175.658 175.900 0.092 0.000 0.969 246 Y CA -0.004 58.163 58.100 0.113 0.000 1.052 246 Y CB 1.661 40.183 38.460 0.104 0.000 1.215 246 Y HN 0.674 nan 8.280 nan 0.000 0.451 247 S N 3.838 119.333 115.700 -0.342 0.000 2.537 247 S HA 0.916 5.386 4.470 0.000 0.000 0.270 247 S C -1.750 172.545 174.600 -0.508 0.000 1.142 247 S CA -0.024 58.039 58.200 -0.229 0.000 0.870 247 S CB 1.274 64.397 63.200 -0.129 0.000 1.112 247 S HN 1.239 nan 8.310 nan 0.000 0.466 248 A N 1.770 124.350 122.820 -0.400 0.000 2.606 248 A HA 1.008 5.328 4.320 0.000 0.000 0.293 248 A C -0.115 176.931 177.584 -0.896 0.000 1.082 248 A CA -0.201 51.468 52.037 -0.614 0.000 0.685 248 A CB 1.252 20.023 19.000 -0.381 0.000 1.284 248 A HN 1.643 nan 8.150 nan 0.000 0.408 249 G N -0.597 107.437 108.800 -1.277 0.000 2.559 249 G HA2 0.573 4.534 3.960 0.000 0.000 0.291 249 G HA3 0.573 4.534 3.960 0.000 0.000 0.291 249 G C -1.559 173.198 174.900 -0.238 0.000 1.424 249 G CA -0.575 43.882 45.100 -1.072 0.000 0.786 249 G HN 0.749 nan 8.290 nan 0.000 0.485 250 I N 0.466 121.158 120.570 0.203 0.000 2.460 250 I HA 0.708 4.878 4.170 0.000 0.000 0.298 250 I C 0.290 176.677 176.117 0.450 0.000 0.989 250 I CA -0.785 60.739 61.300 0.372 0.000 1.173 250 I CB 1.934 40.143 38.000 0.349 0.000 1.338 250 I HN 0.777 nan 8.210 nan 0.000 0.456 251 A N 5.088 128.143 122.820 0.393 0.000 2.574 251 A HA 0.513 4.833 4.320 0.000 0.000 0.297 251 A C -1.151 176.518 177.584 0.142 0.000 1.062 251 A CA -0.766 51.421 52.037 0.251 0.000 0.686 251 A CB 1.742 20.846 19.000 0.173 0.000 1.285 251 A HN 0.693 nan 8.150 nan 0.000 0.403 252 K N 1.719 122.084 120.400 -0.058 0.000 2.248 252 K HA 0.550 4.871 4.320 0.000 0.000 0.281 252 K C -1.245 175.301 176.600 -0.090 0.000 1.054 252 K CA -0.434 55.686 56.287 -0.279 0.000 0.903 252 K CB 0.321 32.459 32.500 -0.604 0.000 1.077 252 K HN 0.467 nan 8.250 nan 0.000 0.474 253 L N 3.241 124.468 121.223 0.005 0.000 2.330 253 L HA 0.429 4.769 4.340 0.000 0.000 0.271 253 L C 0.025 176.881 176.870 -0.023 0.000 1.013 253 L CA -0.447 54.356 54.840 -0.062 0.000 0.816 253 L CB 1.584 43.501 42.059 -0.237 0.000 1.287 253 L HN 0.696 nan 8.230 nan 0.000 0.435 254 E N 0.535 120.698 120.200 -0.062 0.000 2.214 254 E HA 0.219 4.569 4.350 0.000 0.000 0.274 254 E C -0.681 175.874 176.600 -0.074 0.000 0.977 254 E CA -0.770 55.606 56.400 -0.040 0.000 0.827 254 E CB 1.711 31.380 29.700 -0.051 0.000 1.130 254 E HN 0.499 nan 8.360 nan 0.000 0.394 255 E N 0.730 120.912 120.200 -0.030 0.000 2.558 255 E HA -0.028 4.322 4.350 0.000 0.000 0.255 255 E C 0.556 177.098 176.600 -0.097 0.000 0.968 255 E CA 1.062 57.439 56.400 -0.039 0.000 0.939 255 E CB 0.055 29.757 29.700 0.003 0.000 0.921 255 E HN 0.760 nan 8.360 nan 0.000 0.477 256 G N 4.207 112.944 108.800 -0.105 0.000 2.278 256 G HA2 -0.202 3.758 3.960 0.000 0.000 0.210 256 G HA3 -0.202 3.758 3.960 0.000 0.000 0.210 256 G C -0.096 174.719 174.900 -0.142 0.000 1.000 256 G CA 0.005 45.031 45.100 -0.123 0.000 0.635 256 G HN 0.644 nan 8.290 nan 0.000 0.495 257 D N 1.550 121.854 120.400 -0.160 0.000 2.368 257 D HA 0.509 5.150 4.640 0.000 0.000 0.240 257 D C 0.551 176.764 176.300 -0.145 0.000 1.169 257 D CA 0.567 54.474 54.000 -0.155 0.000 0.906 257 D CB 0.749 41.450 40.800 -0.166 0.000 1.187 257 D HN 0.561 nan 8.370 nan 0.000 0.435 258 E N 0.150 120.280 120.200 -0.116 0.000 2.288 258 E HA 0.516 4.867 4.350 0.000 0.000 0.268 258 E C -0.721 175.840 176.600 -0.064 0.000 0.885 258 E CA -0.717 55.628 56.400 -0.092 0.000 0.767 258 E CB 2.030 31.695 29.700 -0.057 0.000 1.220 258 E HN 0.186 nan 8.360 nan 0.000 0.427 259 L N 2.500 123.701 121.223 -0.036 0.000 2.346 259 L HA 0.457 4.797 4.340 0.000 0.000 0.276 259 L C -0.454 176.557 176.870 0.235 0.000 1.006 259 L CA -0.636 54.246 54.840 0.070 0.000 0.817 259 L CB 1.636 43.707 42.059 0.019 0.000 1.272 259 L HN 0.532 nan 8.230 nan 0.000 0.421 260 Q N 3.182 123.118 119.800 0.226 0.000 2.416 260 Q HA 0.644 4.984 4.340 0.000 0.000 0.281 260 Q C -1.776 174.164 176.000 -0.101 0.000 1.067 260 Q CA -0.911 55.001 55.803 0.182 0.000 0.809 260 Q CB 3.043 31.893 28.738 0.187 0.000 1.418 260 Q HN 0.619 nan 8.270 nan 0.000 0.411 261 L N 1.909 122.966 121.223 -0.276 0.000 2.280 261 L HA 0.870 5.210 4.340 0.000 0.000 0.287 261 L C -1.343 175.459 176.870 -0.113 0.000 1.023 261 L CA -0.453 54.155 54.840 -0.387 0.000 0.819 261 L CB 1.329 42.983 42.059 -0.674 0.000 1.212 261 L HN 0.904 nan 8.230 nan 0.000 0.420 262 A N 6.196 128.879 122.820 -0.229 0.000 2.365 262 A HA 0.731 5.051 4.320 0.000 0.000 0.318 262 A C -0.901 176.363 177.584 -0.533 0.000 1.091 262 A CA -0.567 51.134 52.037 -0.561 0.000 0.763 262 A CB 1.147 19.756 19.000 -0.652 0.000 1.248 262 A HN 0.694 nan 8.150 nan 0.000 0.442 263 I N 2.892 123.104 120.570 -0.596 0.000 2.328 263 I HA 0.285 4.456 4.170 0.000 0.000 0.287 263 I C -2.167 173.693 176.117 -0.429 0.000 1.012 263 I CA -2.035 59.054 61.300 -0.351 0.000 1.195 263 I CB 2.256 40.162 38.000 -0.157 0.000 1.350 263 I HN 0.369 nan 8.210 nan 0.000 0.464 264 P HA 0.110 nan 4.420 nan 0.000 0.232 264 P C -0.645 176.667 177.300 0.020 0.000 1.738 264 P CA 0.031 63.038 63.100 -0.154 0.000 0.948 264 P CB -0.169 31.460 31.700 -0.117 0.000 1.943 265 R N 0.332 120.847 120.500 0.025 0.000 2.594 265 R HA 0.249 4.590 4.340 0.000 0.000 0.265 265 R C -1.162 175.158 176.300 0.033 0.000 1.070 265 R CA -0.502 55.614 56.100 0.028 0.000 0.909 265 R CB 1.178 31.470 30.300 -0.013 0.000 1.243 265 R HN -0.051 nan 8.270 nan 0.000 0.455 266 E N 2.572 122.794 120.200 0.037 0.000 2.290 266 E HA 0.174 4.524 4.350 0.000 0.000 0.277 266 E C -0.699 175.912 176.600 0.019 0.000 1.035 266 E CA -0.121 56.298 56.400 0.032 0.000 0.873 266 E CB 0.401 30.117 29.700 0.026 0.000 1.029 266 E HN 0.662 nan 8.360 nan 0.000 0.419 267 N N 2.271 120.980 118.700 0.015 0.000 2.641 267 N HA -0.277 4.463 4.740 0.000 0.000 0.267 267 N C 0.460 175.973 175.510 0.005 0.000 1.087 267 N CA 0.441 53.495 53.050 0.007 0.000 0.731 267 N CB -0.885 37.607 38.487 0.008 0.000 0.886 267 N HN 0.689 nan 8.380 nan 0.000 0.547 268 A N 1.069 123.888 122.820 -0.002 0.000 1.882 268 A HA -0.242 4.079 4.320 0.000 0.000 0.220 268 A C 1.261 178.867 177.584 0.036 0.000 1.253 268 A CA 2.456 54.502 52.037 0.015 0.000 0.664 268 A CB -0.253 18.754 19.000 0.011 0.000 0.838 268 A HN 0.832 nan 8.150 nan 0.000 0.460 269 Q N -1.882 117.928 119.800 0.018 0.000 2.232 269 Q HA -0.071 4.269 4.340 0.000 0.000 0.281 269 Q C -0.332 175.684 176.000 0.027 0.000 1.215 269 Q CA 0.910 56.724 55.803 0.019 0.000 0.593 269 Q CB -2.062 26.696 28.738 0.033 0.000 0.961 269 Q HN 1.054 nan 8.270 nan 0.000 0.341 270 I N -4.102 116.453 120.570 -0.026 0.000 3.861 270 I HA 0.763 4.933 4.170 0.000 0.000 0.262 270 I C 0.878 176.938 176.117 -0.096 0.000 1.269 270 I CA -0.262 60.984 61.300 -0.089 0.000 1.140 270 I CB 1.285 39.176 38.000 -0.182 0.000 1.424 270 I HN 0.094 nan 8.210 nan 0.000 0.527 271 S N -0.778 114.842 115.700 -0.134 0.000 2.499 271 S HA 0.249 4.720 4.470 0.000 0.000 0.225 271 S C 1.237 175.795 174.600 -0.070 0.000 1.050 271 S CA 0.046 58.195 58.200 -0.085 0.000 0.928 271 S CB -0.204 62.953 63.200 -0.073 0.000 0.803 271 S HN 0.629 nan 8.310 nan 0.000 0.506 272 L N 1.324 122.488 121.223 -0.098 0.000 4.813 272 L HA -0.201 4.139 4.340 0.000 0.000 0.434 272 L C -0.407 176.455 176.870 -0.013 0.000 1.106 272 L CA 0.851 55.643 54.840 -0.079 0.000 0.991 272 L CB -2.586 39.426 42.059 -0.078 0.000 2.005 272 L HN 0.386 nan 8.230 nan 0.000 0.817 273 D N 0.135 120.541 120.400 0.010 0.000 2.336 273 D HA 0.433 5.073 4.640 0.000 0.000 0.249 273 D C 1.633 177.999 176.300 0.110 0.000 1.213 273 D CA 0.883 54.913 54.000 0.050 0.000 0.870 273 D CB 1.224 42.051 40.800 0.044 0.000 1.076 273 D HN 0.247 nan 8.370 nan 0.000 0.483 274 G N 3.372 112.246 108.800 0.124 0.000 2.581 274 G HA2 -0.306 3.655 3.960 0.000 0.000 0.223 274 G HA3 -0.306 3.655 3.960 0.000 0.000 0.223 274 G C 1.041 176.083 174.900 0.236 0.000 1.094 274 G CA 1.134 46.346 45.100 0.186 0.000 0.736 274 G HN 0.637 nan 8.290 nan 0.000 0.588 275 D N -1.016 119.500 120.400 0.194 0.000 2.363 275 D HA 0.144 4.784 4.640 0.000 0.000 0.214 275 D C 1.370 177.864 176.300 0.324 0.000 1.093 275 D CA 0.045 54.162 54.000 0.194 0.000 0.837 275 D CB 0.405 41.267 40.800 0.105 0.000 0.948 275 D HN 0.202 nan 8.370 nan 0.000 0.507 276 V N -0.872 119.253 119.914 0.350 0.000 3.426 276 V HA 0.224 4.345 4.120 0.000 0.000 0.271 276 V C -0.303 175.872 176.094 0.135 0.000 1.530 276 V CA 0.673 63.146 62.300 0.289 0.000 1.021 276 V CB 0.898 32.794 31.823 0.122 0.000 0.824 276 V HN 0.144 nan 8.190 nan 0.000 0.432 277 T N 3.353 118.017 114.554 0.184 0.000 2.991 277 T HA 0.619 4.970 4.350 0.000 0.000 0.347 277 T C -0.920 173.996 174.700 0.360 0.000 1.122 277 T CA -0.158 61.963 62.100 0.035 0.000 1.062 277 T CB 0.303 69.149 68.868 -0.036 0.000 1.043 277 T HN 0.373 nan 8.240 nan 0.000 0.491 278 F N 1.020 121.143 119.950 0.289 0.000 2.643 278 F HA 0.922 5.449 4.527 0.000 0.000 0.314 278 F C -1.597 174.214 175.800 0.019 0.000 1.096 278 F CA -1.953 56.181 58.000 0.224 0.000 0.953 278 F CB 1.374 40.492 39.000 0.197 0.000 1.345 278 F HN 0.299 nan 8.300 nan 0.000 0.468 279 F N 0.632 120.337 119.950 -0.409 0.000 2.581 279 F HA 0.862 5.390 4.527 0.000 0.000 0.311 279 F C -0.655 174.722 175.800 -0.704 0.000 1.113 279 F CA -1.285 56.297 58.000 -0.696 0.000 0.935 279 F CB 1.955 40.225 39.000 -1.217 0.000 1.232 279 F HN 0.963 nan 8.300 nan 0.000 0.445 280 G N 2.198 110.213 108.800 -1.308 0.000 2.677 280 G HA2 0.810 4.770 3.960 0.000 0.000 0.291 280 G HA3 0.810 4.770 3.960 0.000 0.000 0.291 280 G C -2.436 171.759 174.900 -1.176 0.000 1.435 280 G CA -0.395 43.904 45.100 -1.334 0.000 0.826 280 G HN 1.157 nan 8.290 nan 0.000 0.491 281 A N 0.109 122.619 122.820 -0.516 0.000 2.455 281 A HA 0.799 5.119 4.320 0.000 0.000 0.300 281 A C -1.426 176.270 177.584 0.186 0.000 1.040 281 A CA -0.526 51.426 52.037 -0.142 0.000 0.697 281 A CB 1.757 20.616 19.000 -0.235 0.000 1.265 281 A HN 1.288 nan 8.150 nan 0.000 0.407 282 L N 1.932 123.389 121.223 0.389 0.000 2.381 282 L HA 0.570 4.910 4.340 0.000 0.000 0.274 282 L C -0.258 176.789 176.870 0.295 0.000 0.988 282 L CA -0.674 54.388 54.840 0.370 0.000 0.824 282 L CB 1.653 43.971 42.059 0.433 0.000 1.263 282 L HN 0.829 nan 8.230 nan 0.000 0.410 283 K N 5.675 126.138 120.400 0.106 0.000 2.316 283 K HA 0.372 4.692 4.320 0.000 0.000 0.289 283 K C -0.769 175.728 176.600 -0.172 0.000 1.070 283 K CA -0.532 55.567 56.287 -0.313 0.000 0.928 283 K CB 0.641 32.884 32.500 -0.430 0.000 1.039 283 K HN 0.635 nan 8.250 nan 0.000 0.480 284 L N 5.335 126.460 121.223 -0.162 0.000 2.455 284 L HA 0.053 4.394 4.340 0.000 0.000 0.272 284 L C 0.743 177.560 176.870 -0.088 0.000 1.174 284 L CA -0.478 54.326 54.840 -0.061 0.000 0.869 284 L CB 0.193 42.257 42.059 0.008 0.000 1.130 284 L HN 0.613 nan 8.230 nan 0.000 0.474 285 L N 0.000 121.186 121.223 -0.062 0.000 2.949 285 L HA 0.000 4.340 4.340 0.000 0.000 0.249 285 L CA 0.000 54.808 54.840 -0.054 0.000 0.813 285 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502