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_A 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 0.000 176.093 176.094 -0.001 0.000 1.182 142 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 143 T N -3.001 111.556 114.554 0.005 0.000 3.001 143 T HA 0.263 4.612 4.350 -0.001 0.000 0.251 143 T C 0.699 175.409 174.700 0.018 0.000 1.040 143 T CA 0.692 62.799 62.100 0.011 0.000 0.985 143 T CB 0.256 69.135 68.868 0.018 0.000 1.011 143 T HN 0.901 nan 8.240 nan 0.000 0.509 144 Q N 1.924 121.732 119.800 0.012 0.000 2.420 144 Q HA -0.129 4.210 4.340 -0.001 0.000 0.359 144 Q C -1.366 174.667 176.000 0.056 0.000 1.403 144 Q CA -0.033 55.780 55.803 0.017 0.000 0.982 144 Q CB -0.991 27.755 28.738 0.013 0.000 1.137 144 Q HN 0.586 nan 8.270 nan 0.000 0.317 145 D N 1.013 121.451 120.400 0.062 0.000 2.378 145 D HA 0.355 4.995 4.640 -0.001 0.000 0.238 145 D C 0.574 176.968 176.300 0.156 0.000 1.180 145 D CA 0.802 54.867 54.000 0.109 0.000 0.895 145 D CB 0.588 41.454 40.800 0.109 0.000 1.192 145 D HN 0.599 nan 8.370 nan 0.000 0.438 146 C N -0.349 119.062 119.300 0.186 0.000 3.283 146 C HA 0.744 5.204 4.460 -0.001 0.000 0.359 146 C C -1.070 173.950 174.990 0.049 0.000 1.160 146 C CA -1.166 57.966 59.018 0.189 0.000 1.232 146 C CB 0.073 27.992 27.740 0.298 0.000 1.571 146 C HN 0.698 nan 8.230 nan 0.000 0.522 147 L N 1.553 122.675 121.223 -0.169 0.000 2.422 147 L HA 0.798 5.137 4.340 -0.001 0.000 0.264 147 L C -0.965 175.532 176.870 -0.621 0.000 0.984 147 L CA -0.097 54.458 54.840 -0.475 0.000 0.819 147 L CB 2.021 43.897 42.059 -0.306 0.000 1.330 147 L HN 1.023 nan 8.230 nan 0.000 0.410 148 Q N 3.330 122.605 119.800 -0.875 0.000 2.347 148 Q HA 0.564 4.903 4.340 -0.001 0.000 0.271 148 Q C -2.043 173.722 176.000 -0.391 0.000 1.064 148 Q CA -0.777 54.682 55.803 -0.574 0.000 0.800 148 Q CB 2.193 30.678 28.738 -0.423 0.000 1.304 148 Q HN 0.567 nan 8.270 nan 0.000 0.438 149 L N 4.404 125.427 121.223 -0.335 0.000 2.342 149 L HA 0.635 4.974 4.340 -0.001 0.000 0.271 149 L C -0.368 176.525 176.870 0.038 0.000 1.008 149 L CA -0.727 53.993 54.840 -0.200 0.000 0.818 149 L CB 1.762 43.518 42.059 -0.505 0.000 1.296 149 L HN 0.700 nan 8.230 nan 0.000 0.427 150 I N -0.626 120.133 120.570 0.316 0.000 2.730 150 I HA 0.850 5.019 4.170 -0.001 0.000 0.298 150 I C 0.142 176.613 176.117 0.590 0.000 1.089 150 I CA -1.176 60.406 61.300 0.470 0.000 1.041 150 I CB 2.043 40.218 38.000 0.291 0.000 1.235 150 I HN 0.621 nan 8.210 nan 0.000 0.423 151 A N 2.986 126.113 122.820 0.511 0.000 2.561 151 A HA 0.042 4.362 4.320 -0.001 0.000 0.234 151 A C -0.166 177.474 177.584 0.094 0.000 1.055 151 A CA 0.341 52.466 52.037 0.146 0.000 0.756 151 A CB -0.099 18.908 19.000 0.012 0.000 0.986 151 A HN 0.811 nan 8.150 nan 0.000 0.505 152 D N 1.633 122.030 120.400 -0.005 0.000 2.467 152 D HA 0.264 4.904 4.640 -0.001 0.000 0.220 152 D C 1.235 177.523 176.300 -0.020 0.000 1.103 152 D CA 0.367 54.374 54.000 0.011 0.000 0.886 152 D CB 0.412 41.214 40.800 0.004 0.000 1.025 152 D HN 0.419 nan 8.370 nan 0.000 0.514 153 S N 2.309 118.010 115.700 0.002 0.000 2.595 153 S HA -0.103 4.367 4.470 -0.001 0.000 0.235 153 S C 1.348 175.943 174.600 -0.008 0.000 0.974 153 S CA 0.259 58.454 58.200 -0.007 0.000 0.942 153 S CB 0.162 63.367 63.200 0.009 0.000 0.766 153 S HN 0.376 nan 8.310 nan 0.000 0.536 154 E N 1.126 121.324 120.200 -0.004 0.000 2.340 154 E HA 0.189 4.539 4.350 -0.001 0.000 0.194 154 E C -0.023 176.570 176.600 -0.012 0.000 0.996 154 E CA 0.484 56.882 56.400 -0.003 0.000 0.869 154 E CB 0.389 30.093 29.700 0.006 0.000 0.835 154 E HN 0.470 nan 8.360 nan 0.000 0.493 155 T N 2.484 117.024 114.554 -0.023 0.000 2.888 155 T HA 0.413 4.763 4.350 -0.001 0.000 0.284 155 T C -2.587 172.086 174.700 -0.045 0.000 1.017 155 T CA -1.568 60.513 62.100 -0.031 0.000 1.022 155 T CB 1.740 70.587 68.868 -0.035 0.000 1.013 155 T HN -0.003 nan 8.240 nan 0.000 0.465 156 P HA 0.164 nan 4.420 nan 0.000 0.274 156 P C 0.068 177.337 177.300 -0.051 0.000 1.231 156 P CA -0.409 62.669 63.100 -0.038 0.000 0.790 156 P CB 0.191 31.877 31.700 -0.023 0.000 0.951 157 T N -0.126 114.394 114.554 -0.057 0.000 2.932 157 T HA 0.239 4.589 4.350 -0.001 0.000 0.312 157 T C 0.621 175.310 174.700 -0.017 0.000 1.071 157 T CA -0.446 61.616 62.100 -0.064 0.000 1.128 157 T CB -0.218 68.611 68.868 -0.066 0.000 0.984 157 T HN 0.209 nan 8.240 nan 0.000 0.549 158 I N 2.787 123.366 120.570 0.015 0.000 2.371 158 I HA 0.196 4.366 4.170 -0.001 0.000 0.290 158 I C 0.535 176.749 176.117 0.161 0.000 1.028 158 I CA -0.729 60.616 61.300 0.075 0.000 1.345 158 I CB 0.916 38.966 38.000 0.082 0.000 1.407 158 I HN 0.511 nan 8.210 nan 0.000 0.501 159 Q N 6.841 126.712 119.800 0.118 0.000 2.271 159 Q HA 0.521 4.860 4.340 -0.001 0.000 0.258 159 Q C -0.735 175.359 176.000 0.156 0.000 0.936 159 Q CA -0.509 55.374 55.803 0.134 0.000 0.909 159 Q CB 2.394 31.173 28.738 0.068 0.000 1.253 159 Q HN 0.514 nan 8.270 nan 0.000 0.440 160 K N -0.074 120.467 120.400 0.236 0.000 2.592 160 K HA 0.350 4.670 4.320 -0.001 0.000 0.265 160 K C -0.263 176.457 176.600 0.201 0.000 1.006 160 K CA 0.204 56.606 56.287 0.192 0.000 0.907 160 K CB 0.886 33.475 32.500 0.149 0.000 1.309 160 K HN 0.694 nan 8.250 nan 0.000 0.452 161 G N 2.935 111.768 108.800 0.056 0.000 2.295 161 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.287 161 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.287 161 G C 0.335 175.157 174.900 -0.131 0.000 1.055 161 G CA 1.335 46.405 45.100 -0.050 0.000 0.922 161 G HN 1.431 nan 8.290 nan 0.000 0.503 162 S N -3.370 112.310 115.700 -0.033 0.000 2.981 162 S HA -0.277 4.193 4.470 -0.001 0.000 0.274 162 S C 0.831 175.486 174.600 0.090 0.000 1.297 162 S CA 2.052 60.242 58.200 -0.016 0.000 1.266 162 S CB -1.143 62.009 63.200 -0.080 0.000 1.542 162 S HN 1.424 nan 8.310 nan 0.000 0.674 163 Y N 1.056 121.355 120.300 -0.002 0.000 2.480 163 Y HA 0.700 5.250 4.550 -0.001 0.000 0.323 163 Y C 0.948 176.750 175.900 -0.163 0.000 1.267 163 Y CA -0.545 57.469 58.100 -0.143 0.000 1.336 163 Y CB 1.041 39.343 38.460 -0.264 0.000 1.361 163 Y HN 0.208 nan 8.280 nan 0.000 0.518 164 T N 1.726 116.141 114.554 -0.231 0.000 2.928 164 T HA 0.657 5.007 4.350 -0.001 0.000 0.296 164 T C -1.704 172.718 174.700 -0.465 0.000 1.000 164 T CA -0.408 61.585 62.100 -0.178 0.000 0.989 164 T CB -0.154 68.662 68.868 -0.086 0.000 1.005 164 T HN 0.221 nan 8.240 nan 0.000 0.442 165 F N 3.527 123.440 119.950 -0.061 0.000 2.480 165 F HA 0.627 5.154 4.527 -0.001 0.000 0.329 165 F C 0.488 176.133 175.800 -0.258 0.000 1.091 165 F CA -1.086 56.836 58.000 -0.129 0.000 0.972 165 F CB 1.728 40.684 39.000 -0.073 0.000 1.150 165 F HN 0.436 nan 8.300 nan 0.000 0.467 166 V N 1.907 121.636 119.914 -0.308 0.000 2.607 166 V HA 0.580 4.700 4.120 -0.001 0.000 0.289 166 V C -2.700 172.894 176.094 -0.833 0.000 1.053 166 V CA -2.346 59.582 62.300 -0.621 0.000 0.996 166 V CB 1.196 32.458 31.823 -0.935 0.000 0.995 166 V HN 0.526 nan 8.190 nan 0.000 0.476 167 P HA 0.272 nan 4.420 nan 0.000 0.276 167 P C -1.247 175.808 177.300 -0.409 0.000 1.264 167 P CA 0.272 63.154 63.100 -0.364 0.000 0.769 167 P CB 0.102 31.692 31.700 -0.185 0.000 0.840 168 W N 3.849 125.174 121.300 0.042 0.000 2.449 168 W HA 0.582 5.241 4.660 -0.000 0.000 0.331 168 W C -0.136 176.405 176.519 0.037 0.000 1.119 168 W CA -0.772 56.603 57.345 0.050 0.000 1.240 168 W CB 1.084 30.587 29.460 0.073 0.000 1.251 168 W HN 0.147 nan 8.180 nan 0.000 0.576 169 L N 3.265 124.701 121.223 0.355 0.000 2.385 169 L HA 0.407 4.747 4.340 -0.001 0.000 0.273 169 L C -0.731 176.241 176.870 0.169 0.000 0.990 169 L CA -1.364 53.596 54.840 0.199 0.000 0.821 169 L CB 1.447 43.599 42.059 0.155 0.000 1.279 169 L HN 0.284 nan 8.230 nan 0.000 0.412 170 L N 3.242 124.525 121.223 0.101 0.000 2.530 170 L HA 0.084 4.424 4.340 -0.001 0.000 0.273 170 L C 1.202 178.104 176.870 0.053 0.000 1.141 170 L CA 0.882 55.746 54.840 0.040 0.000 0.905 170 L CB 1.111 43.181 42.059 0.018 0.000 1.202 170 L HN 0.794 nan 8.230 nan 0.000 0.473 171 S N 5.542 121.259 115.700 0.029 0.000 2.345 171 S HA 0.070 4.540 4.470 -0.001 0.000 0.220 171 S C 0.267 174.988 174.600 0.203 0.000 1.031 171 S CA 1.098 59.364 58.200 0.110 0.000 0.996 171 S CB -0.115 63.153 63.200 0.113 0.000 0.882 171 S HN 0.720 nan 8.310 nan 0.000 0.445 172 F N -0.691 119.271 119.950 0.020 0.000 2.746 172 F HA 0.671 5.197 4.527 -0.001 0.000 0.311 172 F C -1.314 174.491 175.800 0.008 0.000 1.135 172 F CA -1.303 56.706 58.000 0.016 0.000 0.954 172 F CB 1.006 40.016 39.000 0.017 0.000 1.276 172 F HN 0.026 nan 8.300 nan 0.000 0.440 173 K N 2.886 123.371 120.400 0.142 0.000 2.443 173 K HA 0.635 4.955 4.320 -0.001 0.000 0.252 173 K C -1.696 175.049 176.600 0.242 0.000 0.933 173 K CA -0.847 55.465 56.287 0.040 0.000 0.792 173 K CB 2.063 34.566 32.500 0.004 0.000 1.185 173 K HN 0.999 nan 8.250 nan 0.000 0.425 174 R N 3.196 123.842 120.500 0.242 0.000 2.473 174 R HA 0.454 4.794 4.340 -0.001 0.000 0.303 174 R C -0.884 175.501 176.300 0.140 0.000 1.002 174 R CA 0.230 56.466 56.100 0.228 0.000 0.884 174 R CB 1.263 31.753 30.300 0.316 0.000 1.173 174 R HN 0.963 nan 8.270 nan 0.000 0.464 175 G N 1.314 110.172 108.800 0.096 0.000 2.525 175 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.685 175 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.685 175 G C 0.281 175.217 174.900 0.061 0.000 1.290 175 G CA -0.178 44.967 45.100 0.074 0.000 0.915 175 G HN 0.602 nan 8.290 nan 0.000 0.548 176 S N -0.119 115.614 115.700 0.056 0.000 2.356 176 S HA 0.529 4.999 4.470 -0.001 0.000 0.219 176 S C 1.755 176.389 174.600 0.056 0.000 1.036 176 S CA 1.917 60.146 58.200 0.049 0.000 0.965 176 S CB -0.495 62.731 63.200 0.044 0.000 0.864 176 S HN 2.380 nan 8.310 nan 0.000 0.471 177 A N 2.183 125.054 122.820 0.086 0.000 2.466 177 A HA 0.513 4.833 4.320 -0.001 0.000 0.238 177 A C -0.038 177.606 177.584 0.100 0.000 1.074 177 A CA -0.356 51.756 52.037 0.125 0.000 0.774 177 A CB -0.689 18.451 19.000 0.233 0.000 1.015 177 A HN 0.849 nan 8.150 nan 0.000 0.498 178 L N 0.068 121.315 121.223 0.040 0.000 2.619 178 L HA -0.151 4.189 4.340 -0.001 0.000 0.533 178 L C 0.108 176.945 176.870 -0.055 0.000 1.002 178 L CA 1.940 56.753 54.840 -0.044 0.000 1.266 178 L CB -1.442 40.611 42.059 -0.010 0.000 1.549 178 L HN 1.122 nan 8.230 nan 0.000 0.778 179 E N 1.509 121.657 120.200 -0.086 0.000 2.407 179 E HA 0.578 4.928 4.350 -0.001 0.000 0.279 179 E C -0.949 175.597 176.600 -0.091 0.000 1.012 179 E CA -1.147 55.209 56.400 -0.073 0.000 0.800 179 E CB 1.926 31.604 29.700 -0.038 0.000 1.276 179 E HN 0.466 nan 8.360 nan 0.000 0.452 180 E N 1.575 121.729 120.200 -0.075 0.000 2.223 180 E HA 0.090 4.440 4.350 -0.001 0.000 0.282 180 E C -0.237 176.344 176.600 -0.030 0.000 1.046 180 E CA -0.231 56.133 56.400 -0.060 0.000 0.857 180 E CB 1.034 30.711 29.700 -0.038 0.000 1.055 180 E HN 0.460 nan 8.360 nan 0.000 0.409 181 K N 3.476 123.860 120.400 -0.027 0.000 3.215 181 K HA 0.078 4.398 4.320 -0.001 0.000 0.171 181 K C -0.202 176.398 176.600 -0.000 0.000 1.127 181 K CA 0.655 56.931 56.287 -0.019 0.000 1.421 181 K CB 0.335 32.818 32.500 -0.030 0.000 1.962 181 K HN 0.496 nan 8.250 nan 0.000 0.478 182 E N 1.208 121.409 120.200 0.001 0.000 2.731 182 E HA 0.171 4.521 4.350 -0.001 0.000 0.220 182 E C -1.034 175.584 176.600 0.029 0.000 1.087 182 E CA -0.144 56.258 56.400 0.003 0.000 1.020 182 E CB 0.039 29.725 29.700 -0.023 0.000 1.339 182 E HN 0.523 nan 8.360 nan 0.000 0.444 183 N N 2.359 121.111 118.700 0.085 0.000 2.782 183 N HA -0.204 4.536 4.740 -0.001 0.000 0.251 183 N C -1.328 174.352 175.510 0.284 0.000 1.101 183 N CA 1.443 54.614 53.050 0.201 0.000 0.764 183 N CB -0.606 37.960 38.487 0.131 0.000 1.122 183 N HN 0.468 nan 8.380 nan 0.000 0.561 184 K N -0.645 119.845 120.400 0.150 0.000 2.509 184 K HA 0.532 4.851 4.320 -0.001 0.000 0.266 184 K C -0.598 176.010 176.600 0.012 0.000 0.987 184 K CA -1.001 55.368 56.287 0.137 0.000 0.868 184 K CB 1.428 33.986 32.500 0.096 0.000 1.421 184 K HN 0.038 nan 8.250 nan 0.000 0.444 185 I N 2.178 122.717 120.570 -0.050 0.000 2.352 185 I HA 0.100 4.269 4.170 -0.001 0.000 0.290 185 I C -0.552 175.468 176.117 -0.162 0.000 1.036 185 I CA -0.902 60.281 61.300 -0.195 0.000 1.336 185 I CB 0.781 38.538 38.000 -0.404 0.000 1.407 185 I HN 0.370 nan 8.210 nan 0.000 0.497 186 L N 8.806 129.940 121.223 -0.148 0.000 2.272 186 L HA 0.412 4.752 4.340 -0.001 0.000 0.289 186 L C -0.341 176.430 176.870 -0.165 0.000 1.032 186 L CA -0.282 54.478 54.840 -0.133 0.000 0.810 186 L CB 1.409 43.415 42.059 -0.088 0.000 1.205 186 L HN 0.267 nan 8.230 nan 0.000 0.422 187 V N 6.826 126.620 119.914 -0.201 0.000 2.455 187 V HA 0.255 4.374 4.120 -0.001 0.000 0.273 187 V C 1.054 177.087 176.094 -0.102 0.000 1.045 187 V CA -0.324 61.839 62.300 -0.229 0.000 0.976 187 V CB 0.780 32.410 31.823 -0.322 0.000 0.993 187 V HN 0.763 nan 8.190 nan 0.000 0.475 188 K N 2.739 123.120 120.400 -0.032 0.000 2.354 188 K HA 0.265 4.584 4.320 -0.001 0.000 0.194 188 K C 0.222 176.852 176.600 0.051 0.000 1.045 188 K CA 0.403 56.694 56.287 0.007 0.000 1.026 188 K CB 0.692 33.201 32.500 0.015 0.000 0.866 188 K HN 0.719 nan 8.250 nan 0.000 0.530 189 E N 1.161 121.431 120.200 0.117 0.000 2.265 189 E HA 0.072 4.422 4.350 -0.001 0.000 0.262 189 E C -0.882 175.852 176.600 0.223 0.000 0.889 189 E CA -0.345 56.140 56.400 0.143 0.000 0.789 189 E CB 1.918 31.702 29.700 0.140 0.000 1.221 189 E HN -0.074 nan 8.360 nan 0.000 0.414 190 T N 1.452 116.094 114.554 0.146 0.000 2.946 190 T HA 0.462 4.812 4.350 -0.001 0.000 0.311 190 T C 0.458 175.267 174.700 0.182 0.000 1.063 190 T CA 0.754 62.951 62.100 0.162 0.000 1.139 190 T CB 0.564 69.482 68.868 0.083 0.000 0.994 190 T HN 0.701 nan 8.240 nan 0.000 0.547 191 G N 2.533 111.471 108.800 0.229 0.000 2.336 191 G HA2 0.360 4.319 3.960 -0.001 0.000 0.286 191 G HA3 0.360 4.319 3.960 -0.001 0.000 0.286 191 G C -2.017 172.871 174.900 -0.020 0.000 1.269 191 G CA -0.978 44.157 45.100 0.058 0.000 0.873 191 G HN 0.671 nan 8.290 nan 0.000 0.494 192 Y N -0.264 119.976 120.300 -0.100 0.000 2.323 192 Y HA 0.738 5.287 4.550 -0.000 0.000 0.331 192 Y C -0.233 175.560 175.900 -0.178 0.000 1.092 192 Y CA -0.102 58.003 58.100 0.008 0.000 1.150 192 Y CB 1.444 39.912 38.460 0.013 0.000 1.200 192 Y HN 0.346 nan 8.280 nan 0.000 0.472 193 F N 2.903 122.984 119.950 0.218 0.000 2.565 193 F HA 0.346 4.872 4.527 -0.000 0.000 0.313 193 F C -0.867 175.088 175.800 0.258 0.000 1.091 193 F CA -1.345 56.774 58.000 0.198 0.000 0.915 193 F CB 1.302 40.358 39.000 0.095 0.000 1.208 193 F HN 0.272 nan 8.300 nan 0.000 0.453 194 F N 4.870 125.004 119.950 0.307 0.000 2.404 194 F HA 0.687 5.214 4.527 -0.000 0.000 0.358 194 F C -0.802 175.165 175.800 0.278 0.000 1.120 194 F CA -0.986 57.159 58.000 0.241 0.000 1.144 194 F CB 0.229 39.342 39.000 0.188 0.000 1.133 194 F HN 0.258 nan 8.300 nan 0.000 0.495 195 I N 7.981 128.351 120.570 -0.334 0.000 2.433 195 I HA 0.347 4.517 4.170 -0.001 0.000 0.292 195 I C -1.262 174.584 176.117 -0.451 0.000 1.001 195 I CA -1.066 60.074 61.300 -0.266 0.000 1.119 195 I CB 1.630 39.663 38.000 0.054 0.000 1.289 195 I HN 0.578 nan 8.210 nan 0.000 0.438 196 Y N 3.091 123.160 120.300 -0.386 0.000 2.562 196 Y HA 0.939 5.488 4.550 -0.001 0.000 0.345 196 Y C -0.469 175.379 175.900 -0.086 0.000 1.045 196 Y CA -1.491 56.379 58.100 -0.385 0.000 1.028 196 Y CB 1.787 40.049 38.460 -0.330 0.000 1.297 196 Y HN 0.583 nan 8.280 nan 0.000 0.463 197 G N 1.821 110.533 108.800 -0.146 0.000 2.766 197 G HA2 0.500 4.460 3.960 -0.001 0.000 0.297 197 G HA3 0.500 4.460 3.960 -0.001 0.000 0.297 197 G C -2.503 172.314 174.900 -0.139 0.000 1.431 197 G CA -0.930 44.137 45.100 -0.054 0.000 1.042 197 G HN 0.880 nan 8.290 nan 0.000 0.542 198 Q N 0.380 119.933 119.800 -0.411 0.000 2.359 198 Q HA 0.713 5.052 4.340 -0.001 0.000 0.274 198 Q C -1.851 173.805 176.000 -0.573 0.000 1.074 198 Q CA -0.962 54.574 55.803 -0.444 0.000 0.810 198 Q CB 3.209 31.619 28.738 -0.548 0.000 1.342 198 Q HN 1.057 nan 8.270 nan 0.000 0.427 199 V N 3.904 123.476 119.914 -0.571 0.000 2.888 199 V HA 0.576 4.695 4.120 -0.001 0.000 0.309 199 V C -2.015 173.674 176.094 -0.676 0.000 1.114 199 V CA -0.897 61.013 62.300 -0.651 0.000 0.940 199 V CB 1.951 33.248 31.823 -0.877 0.000 1.021 199 V HN 0.821 nan 8.190 nan 0.000 0.426 200 L N 7.352 128.283 121.223 -0.488 0.000 2.268 200 L HA 0.587 4.926 4.340 -0.001 0.000 0.289 200 L C -1.099 175.527 176.870 -0.406 0.000 1.064 200 L CA -0.078 54.561 54.840 -0.336 0.000 0.824 200 L CB 0.145 42.121 42.059 -0.138 0.000 1.202 200 L HN 0.693 nan 8.230 nan 0.000 0.433 201 Y N 3.235 123.514 120.300 -0.035 0.000 2.359 201 Y HA 0.303 4.852 4.550 -0.001 0.000 0.334 201 Y C 1.479 177.366 175.900 -0.022 0.000 1.058 201 Y CA -0.081 57.997 58.100 -0.037 0.000 1.244 201 Y CB 1.248 39.688 38.460 -0.033 0.000 1.187 201 Y HN 0.661 nan 8.280 nan 0.000 0.510 202 T N 1.158 115.778 114.554 0.110 0.000 3.200 202 T HA 0.058 4.408 4.350 -0.001 0.000 0.284 202 T C -0.451 174.287 174.700 0.063 0.000 1.009 202 T CA -0.279 61.859 62.100 0.063 0.000 0.907 202 T CB -0.450 68.431 68.868 0.023 0.000 1.120 202 T HN 0.627 nan 8.240 nan 0.000 0.534 203 D N 1.737 122.191 120.400 0.089 0.000 2.253 203 D HA 0.217 4.857 4.640 -0.001 0.000 0.249 203 D C 0.786 177.113 176.300 0.045 0.000 1.049 203 D CA -0.468 53.567 54.000 0.059 0.000 0.929 203 D CB 1.536 42.371 40.800 0.059 0.000 1.176 203 D HN 0.397 nan 8.370 nan 0.000 0.437 204 K N 0.311 120.733 120.400 0.037 0.000 2.493 204 K HA 0.132 4.452 4.320 -0.001 0.000 0.207 204 K C 0.360 176.990 176.600 0.050 0.000 1.033 204 K CA -0.573 55.736 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 0.344 nan 8.250 nan 0.000 0.491 205 T N -1.312 113.276 114.554 0.057 0.000 2.898 205 T HA -0.022 4.328 4.350 -0.001 0.000 0.301 205 T C 1.384 176.183 174.700 0.165 0.000 1.049 205 T CA -0.476 61.700 62.100 0.127 0.000 1.095 205 T CB 0.246 69.200 68.868 0.143 0.000 0.976 205 T HN 0.419 nan 8.240 nan 0.000 0.539 206 Y N 1.581 121.862 120.300 -0.031 0.000 2.133 206 Y HA 0.004 4.553 4.550 -0.001 0.000 0.279 206 Y C 0.621 176.494 175.900 -0.045 0.000 1.209 206 Y CA 0.509 58.591 58.100 -0.031 0.000 1.152 206 Y CB -0.504 37.939 38.460 -0.027 0.000 0.961 206 Y HN 0.934 nan 8.280 nan 0.000 0.512 207 A N 0.827 123.209 122.820 -0.731 0.000 2.547 207 A HA 0.684 5.004 4.320 -0.001 0.000 0.297 207 A C -0.935 176.331 177.584 -0.530 0.000 1.056 207 A CA -1.027 50.591 52.037 -0.699 0.000 0.688 207 A CB 1.448 19.872 19.000 -0.960 0.000 1.282 207 A HN 0.218 nan 8.150 nan 0.000 0.400 208 M N 0.538 119.849 119.600 -0.483 0.000 2.727 208 M HA 0.872 5.352 4.480 -0.001 0.000 0.300 208 M C 0.309 176.125 176.300 -0.806 0.000 1.246 208 M CA -0.123 54.774 55.300 -0.671 0.000 0.835 208 M CB 1.810 33.889 32.600 -0.869 0.000 1.755 208 M HN 1.673 nan 8.290 nan 0.000 0.473 209 G N 0.286 108.523 108.800 -0.938 0.000 2.316 209 G HA2 0.478 4.438 3.960 -0.001 0.000 0.296 209 G HA3 0.478 4.438 3.960 -0.001 0.000 0.296 209 G C -1.886 173.001 174.900 -0.020 0.000 1.399 209 G CA -0.774 44.081 45.100 -0.409 0.000 0.833 209 G HN 1.028 nan 8.290 nan 0.000 0.565 210 H N -1.403 117.649 119.070 -0.031 0.000 2.907 210 H HA 0.803 5.359 4.556 -0.001 0.000 0.361 210 H C -1.325 173.922 175.328 -0.134 0.000 1.194 210 H CA -1.245 54.751 56.048 -0.087 0.000 1.152 210 H CB 1.519 31.261 29.762 -0.033 0.000 1.867 210 H HN 0.551 nan 8.280 nan 0.000 0.561 211 L N 1.744 122.884 121.223 -0.139 0.000 2.333 211 L HA 0.458 4.797 4.340 -0.001 0.000 0.280 211 L C -0.098 176.690 176.870 -0.136 0.000 1.004 211 L CA -0.743 53.988 54.840 -0.182 0.000 0.820 211 L CB 2.029 43.963 42.059 -0.208 0.000 1.247 211 L HN 0.429 nan 8.230 nan 0.000 0.416 212 I N 3.450 123.957 120.570 -0.105 0.000 2.291 212 I HA 0.231 4.401 4.170 -0.001 0.000 0.290 212 I C -0.104 175.965 176.117 -0.080 0.000 1.050 212 I CA -0.129 61.137 61.300 -0.056 0.000 1.245 212 I CB 0.873 38.941 38.000 0.114 0.000 1.405 212 I HN 0.660 nan 8.210 nan 0.000 0.478 213 Q N 5.984 125.752 119.800 -0.052 0.000 2.248 213 Q HA 0.551 4.891 4.340 -0.001 0.000 0.263 213 Q C -0.366 175.620 176.000 -0.024 0.000 1.007 213 Q CA -0.949 54.824 55.803 -0.049 0.000 0.877 213 Q CB 2.602 31.336 28.738 -0.007 0.000 1.315 213 Q HN 0.473 nan 8.270 nan 0.000 0.454 214 R N 1.516 121.982 120.500 -0.055 0.000 2.343 214 R HA 0.262 4.601 4.340 -0.001 0.000 0.320 214 R C -1.070 175.205 176.300 -0.042 0.000 0.956 214 R CA -0.463 55.602 56.100 -0.058 0.000 0.836 214 R CB 0.941 31.185 30.300 -0.093 0.000 1.151 214 R HN 0.445 nan 8.270 nan 0.000 0.450 215 K N 4.668 125.044 120.400 -0.039 0.000 2.268 215 K HA 0.185 4.504 4.320 -0.001 0.000 0.276 215 K C -0.670 175.890 176.600 -0.068 0.000 1.080 215 K CA -0.376 55.888 56.287 -0.038 0.000 0.910 215 K CB 0.757 33.239 32.500 -0.029 0.000 1.163 215 K HN 0.468 nan 8.250 nan 0.000 0.465 216 K N 2.154 122.514 120.400 -0.066 0.000 2.270 216 K HA 0.038 4.358 4.320 -0.001 0.000 0.276 216 K C 1.283 177.810 176.600 -0.122 0.000 1.023 216 K CA -0.372 55.862 56.287 -0.089 0.000 0.955 216 K CB 1.324 33.792 32.500 -0.053 0.000 0.975 216 K HN 0.383 nan 8.250 nan 0.000 0.471 217 V N -1.173 118.618 119.914 -0.205 0.000 2.878 217 V HA 0.000 4.120 4.120 -0.001 0.000 0.250 217 V C 0.489 176.453 176.094 -0.216 0.000 1.075 217 V CA 0.692 62.838 62.300 -0.257 0.000 1.096 217 V CB -0.423 31.155 31.823 -0.408 0.000 0.724 217 V HN 0.555 nan 8.190 nan 0.000 0.467 218 H N 0.546 119.532 119.070 -0.140 0.000 2.504 218 H HA 0.779 5.335 4.556 -0.001 0.000 0.322 218 H C -0.783 174.324 175.328 -0.368 0.000 1.055 218 H CA -0.903 54.960 56.048 -0.309 0.000 1.231 218 H CB 1.684 31.360 29.762 -0.143 0.000 1.417 218 H HN 0.163 nan 8.280 nan 0.000 0.472 219 V N 5.228 124.863 119.914 -0.465 0.000 2.588 219 V HA 0.377 4.497 4.120 -0.001 0.000 0.304 219 V C -0.725 175.002 176.094 -0.611 0.000 1.042 219 V CA -0.682 61.415 62.300 -0.338 0.000 0.877 219 V CB 1.353 33.070 31.823 -0.176 0.000 0.996 219 V HN 0.526 nan 8.190 nan 0.000 0.425 220 F N 2.297 122.260 119.950 0.022 0.000 2.539 220 F HA 0.687 5.214 4.527 -0.001 0.000 0.318 220 F C 1.167 176.970 175.800 0.005 0.000 1.135 220 F CA 0.234 58.237 58.000 0.006 0.000 0.915 220 F CB 2.005 41.005 39.000 -0.001 0.000 1.176 220 F HN 0.787 nan 8.300 nan 0.000 0.440 221 G N 2.652 111.551 108.800 0.164 0.000 2.698 221 G HA2 -0.470 3.490 3.960 -0.001 0.000 0.346 221 G HA3 -0.470 3.490 3.960 -0.001 0.000 0.346 221 G C 1.110 176.050 174.900 0.068 0.000 1.287 221 G CA 1.252 46.409 45.100 0.094 0.000 0.990 221 G HN 0.650 nan 8.290 nan 0.000 0.545 222 D N 1.728 122.165 120.400 0.061 0.000 2.160 222 D HA -0.088 4.552 4.640 -0.001 0.000 0.189 222 D C 1.759 178.084 176.300 0.042 0.000 1.003 222 D CA 1.658 55.685 54.000 0.044 0.000 0.846 222 D CB -0.597 40.227 40.800 0.040 0.000 0.949 222 D HN 0.868 nan 8.370 nan 0.000 0.446 223 E N 0.309 120.545 120.200 0.059 0.000 2.565 223 E HA -0.087 4.263 4.350 -0.001 0.000 0.268 223 E C -0.188 176.429 176.600 0.029 0.000 1.000 223 E CA 0.082 56.512 56.400 0.050 0.000 0.964 223 E CB 0.344 30.091 29.700 0.079 0.000 0.955 223 E HN 0.258 nan 8.360 nan 0.000 0.459 224 L N 2.750 123.984 121.223 0.019 0.000 2.375 224 L HA 0.055 4.394 4.340 -0.001 0.000 0.271 224 L C 1.670 178.540 176.870 -0.001 0.000 1.107 224 L CA -0.118 54.726 54.840 0.007 0.000 0.806 224 L CB 1.442 43.506 42.059 0.007 0.000 1.146 224 L HN 0.848 nan 8.230 nan 0.000 0.447 225 S N 2.101 117.795 115.700 -0.010 0.000 2.414 225 S HA -0.009 4.460 4.470 -0.001 0.000 0.227 225 S C 0.328 174.918 174.600 -0.017 0.000 1.022 225 S CA 0.152 58.339 58.200 -0.022 0.000 0.958 225 S CB -0.023 63.158 63.200 -0.031 0.000 0.797 225 S HN 0.387 nan 8.310 nan 0.000 0.493 226 L N 3.120 124.341 121.223 -0.003 0.000 2.298 226 L HA 0.669 5.008 4.340 -0.001 0.000 0.284 226 L C -0.774 176.097 176.870 0.002 0.000 1.013 226 L CA -0.785 54.059 54.840 0.006 0.000 0.824 226 L CB 1.751 43.832 42.059 0.037 0.000 1.221 226 L HN 0.265 nan 8.230 nan 0.000 0.418 227 V N 1.384 121.286 119.914 -0.021 0.000 2.735 227 V HA 0.769 4.889 4.120 -0.001 0.000 0.310 227 V C -0.067 175.983 176.094 -0.074 0.000 1.061 227 V CA -0.216 62.061 62.300 -0.039 0.000 0.913 227 V CB 1.590 33.384 31.823 -0.048 0.000 1.005 227 V HN 0.836 nan 8.190 nan 0.000 0.428 228 T N 2.777 117.279 114.554 -0.087 0.000 2.771 228 T HA 0.476 4.826 4.350 -0.001 0.000 0.291 228 T C 0.659 175.214 174.700 -0.243 0.000 0.954 228 T CA -0.445 61.572 62.100 -0.138 0.000 1.045 228 T CB 1.166 69.969 68.868 -0.108 0.000 0.917 228 T HN 0.525 nan 8.240 nan 0.000 0.484 229 L N 3.153 124.130 121.223 -0.410 0.000 2.034 229 L HA 0.418 4.757 4.340 -0.001 0.000 0.203 229 L C 0.320 176.547 176.870 -1.072 0.000 1.074 229 L CA 1.347 55.665 54.840 -0.869 0.000 0.748 229 L CB -0.902 40.418 42.059 -1.233 0.000 0.905 229 L HN 0.769 nan 8.230 nan 0.000 0.439 230 F N -1.324 118.588 119.950 -0.062 0.000 2.613 230 F HA 0.622 5.149 4.527 -0.001 0.000 0.314 230 F C 0.106 175.817 175.800 -0.149 0.000 1.075 230 F CA -1.234 56.714 58.000 -0.088 0.000 0.945 230 F CB 1.375 40.320 39.000 -0.090 0.000 1.310 230 F HN -0.145 nan 8.300 nan 0.000 0.467 231 R N 0.046 120.554 120.500 0.014 0.000 2.774 231 R HA 0.881 5.220 4.340 -0.001 0.000 0.272 231 R C -2.135 174.053 176.300 -0.187 0.000 1.000 231 R CA -0.677 55.332 56.100 -0.152 0.000 0.906 231 R CB 1.616 31.836 30.300 -0.134 0.000 1.227 231 R HN 0.779 nan 8.270 nan 0.000 0.468 232 c N 1.968 120.369 118.600 -0.331 0.000 2.563 232 c HA 0.779 5.348 4.570 -0.001 0.000 0.314 232 c C -1.081 172.921 174.090 -0.146 0.000 1.199 232 c CA -0.453 55.738 56.329 -0.230 0.000 1.564 232 c CB 1.153 43.456 42.510 -0.344 0.000 2.173 232 c HN 0.781 nan 8.230 nan 0.000 0.485 233 I N 4.053 124.571 120.570 -0.088 0.000 2.656 233 I HA 0.627 4.796 4.170 -0.001 0.000 0.292 233 I C -1.050 175.010 176.117 -0.095 0.000 1.144 233 I CA 0.191 61.412 61.300 -0.132 0.000 1.038 233 I CB 1.929 39.845 38.000 -0.139 0.000 1.244 233 I HN 0.711 nan 8.210 nan 0.000 0.420 234 Q N 4.955 124.666 119.800 -0.147 0.000 2.289 234 Q HA 0.521 4.860 4.340 -0.001 0.000 0.270 234 Q C -1.473 174.439 176.000 -0.146 0.000 1.038 234 Q CA -0.567 55.184 55.803 -0.087 0.000 0.812 234 Q CB 1.675 30.422 28.738 0.015 0.000 1.300 234 Q HN 0.631 nan 8.270 nan 0.000 0.427 235 N N 3.280 121.917 118.700 -0.104 0.000 2.518 235 N HA 0.281 5.020 4.740 -0.001 0.000 0.266 235 N C -0.614 174.858 175.510 -0.063 0.000 1.196 235 N CA 0.297 53.281 53.050 -0.111 0.000 0.947 235 N CB 0.596 39.047 38.487 -0.060 0.000 1.098 235 N HN 0.545 nan 8.380 nan 0.000 0.450 236 M N 2.438 122.003 119.600 -0.058 0.000 2.436 236 M HA 0.455 4.935 4.480 -0.001 0.000 0.331 236 M C -2.055 174.252 176.300 0.013 0.000 1.135 236 M CA -2.026 53.267 55.300 -0.012 0.000 0.987 236 M CB 1.343 33.935 32.600 -0.013 0.000 1.687 236 M HN 0.282 nan 8.290 nan 0.000 0.445 237 P HA 0.262 nan 4.420 nan 0.000 0.279 237 P C 0.082 177.399 177.300 0.028 0.000 1.276 237 P CA -0.199 62.916 63.100 0.025 0.000 0.801 237 P CB 1.359 33.072 31.700 0.023 0.000 1.127 238 E N -0.334 119.882 120.200 0.026 0.000 2.072 238 E HA -0.028 4.322 4.350 -0.001 0.000 0.190 238 E C 0.891 177.504 176.600 0.022 0.000 0.982 238 E CA 1.429 57.844 56.400 0.025 0.000 0.803 238 E CB -0.509 29.203 29.700 0.021 0.000 0.755 238 E HN 0.646 nan 8.360 nan 0.000 0.453 239 T N -1.686 112.880 114.554 0.020 0.000 2.912 239 T HA 0.376 4.725 4.350 -0.001 0.000 0.288 239 T C 0.412 175.124 174.700 0.020 0.000 1.030 239 T CA -0.828 61.284 62.100 0.019 0.000 1.020 239 T CB 1.791 70.668 68.868 0.016 0.000 1.056 239 T HN -0.016 nan 8.240 nan 0.000 0.480 240 L N 0.254 121.489 121.223 0.019 0.000 3.739 240 L HA -0.074 4.266 4.340 -0.001 0.000 0.442 240 L C -1.921 174.964 176.870 0.025 0.000 1.241 240 L CA 0.153 55.005 54.840 0.021 0.000 0.819 240 L CB -2.495 39.575 42.059 0.018 0.000 1.679 240 L HN 0.746 nan 8.230 nan 0.000 0.889 241 P HA 0.048 nan 4.420 nan 0.000 0.261 241 P C 0.100 177.425 177.300 0.042 0.000 1.183 241 P CA 0.519 63.641 63.100 0.037 0.000 0.761 241 P CB 0.551 32.276 31.700 0.041 0.000 0.785 242 N N 2.808 121.535 118.700 0.046 0.000 2.824 242 N HA 0.159 4.898 4.740 -0.001 0.000 0.224 242 N C -1.338 174.204 175.510 0.054 0.000 1.418 242 N CA -0.366 52.711 53.050 0.044 0.000 0.743 242 N CB 0.218 38.724 38.487 0.032 0.000 1.395 242 N HN 0.364 nan 8.380 nan 0.000 0.548 243 N N 0.315 119.063 118.700 0.081 0.000 2.346 243 N HA 0.294 5.034 4.740 -0.001 0.000 0.289 243 N C -0.965 174.611 175.510 0.109 0.000 1.027 243 N CA -0.639 52.469 53.050 0.098 0.000 0.864 243 N CB 1.546 40.102 38.487 0.115 0.000 1.370 243 N HN 0.269 nan 8.380 nan 0.000 0.481 244 S N 0.600 116.346 115.700 0.076 0.000 2.617 244 S HA 0.578 5.047 4.470 -0.001 0.000 0.283 244 S C -0.506 174.166 174.600 0.121 0.000 1.189 244 S CA -0.642 57.582 58.200 0.040 0.000 1.036 244 S CB 1.481 64.704 63.200 0.038 0.000 1.014 244 S HN 0.583 nan 8.310 nan 0.000 0.522 245 c N 3.055 121.738 118.600 0.138 0.000 2.481 245 c HA 0.703 5.272 4.570 -0.001 0.000 0.324 245 c C -1.318 172.946 174.090 0.290 0.000 1.170 245 c CA -0.640 55.842 56.329 0.256 0.000 1.361 245 c CB 0.150 42.911 42.510 0.418 0.000 1.977 245 c HN 0.979 nan 8.230 nan 0.000 0.459 246 Y N 4.055 124.427 120.300 0.120 0.000 2.409 246 Y HA 0.728 5.278 4.550 -0.001 0.000 0.343 246 Y C -0.272 175.678 175.900 0.083 0.000 0.973 246 Y CA 0.006 58.170 58.100 0.106 0.000 1.064 246 Y CB 1.651 40.170 38.460 0.098 0.000 1.207 246 Y HN 0.668 nan 8.280 nan 0.000 0.452 247 S N 3.835 119.318 115.700 -0.362 0.000 2.537 247 S HA 0.916 5.385 4.470 -0.001 0.000 0.270 247 S C -1.724 172.563 174.600 -0.522 0.000 1.142 247 S CA -0.029 58.020 58.200 -0.251 0.000 0.870 247 S CB 1.243 64.355 63.200 -0.146 0.000 1.112 247 S HN 1.218 nan 8.310 nan 0.000 0.466 248 A N 1.830 124.400 122.820 -0.416 0.000 2.609 248 A HA 1.016 5.336 4.320 -0.001 0.000 0.291 248 A C -0.104 176.944 177.584 -0.892 0.000 1.096 248 A CA -0.199 51.467 52.037 -0.619 0.000 0.684 248 A CB 1.240 20.020 19.000 -0.366 0.000 1.282 248 A HN 1.655 nan 8.150 nan 0.000 0.412 249 G N -0.686 107.374 108.800 -1.232 0.000 2.550 249 G HA2 0.568 4.528 3.960 -0.001 0.000 0.293 249 G HA3 0.568 4.528 3.960 -0.001 0.000 0.293 249 G C -1.622 173.134 174.900 -0.240 0.000 1.402 249 G CA -0.561 43.926 45.100 -1.022 0.000 0.784 249 G HN 0.766 nan 8.290 nan 0.000 0.482 250 I N 0.428 121.120 120.570 0.204 0.000 2.493 250 I HA 0.721 4.890 4.170 -0.001 0.000 0.298 250 I C 0.256 176.644 176.117 0.452 0.000 0.998 250 I CA -0.825 60.698 61.300 0.372 0.000 1.137 250 I CB 1.985 40.194 38.000 0.348 0.000 1.310 250 I HN 0.802 nan 8.210 nan 0.000 0.445 251 A N 4.977 128.036 122.820 0.398 0.000 2.574 251 A HA 0.510 4.829 4.320 -0.001 0.000 0.297 251 A C -1.163 176.514 177.584 0.154 0.000 1.062 251 A CA -0.761 51.431 52.037 0.259 0.000 0.686 251 A CB 1.731 20.838 19.000 0.178 0.000 1.285 251 A HN 0.694 nan 8.150 nan 0.000 0.403 252 K N 1.772 122.145 120.400 -0.044 0.000 2.248 252 K HA 0.546 4.866 4.320 -0.001 0.000 0.281 252 K C -1.235 175.316 176.600 -0.082 0.000 1.054 252 K CA -0.425 55.697 56.287 -0.275 0.000 0.903 252 K CB 0.306 32.445 32.500 -0.601 0.000 1.077 252 K HN 0.467 nan 8.250 nan 0.000 0.474 253 L N 3.300 124.536 121.223 0.022 0.000 2.330 253 L HA 0.427 4.767 4.340 -0.001 0.000 0.271 253 L C 0.016 176.883 176.870 -0.004 0.000 1.013 253 L CA -0.434 54.381 54.840 -0.041 0.000 0.816 253 L CB 1.585 43.519 42.059 -0.208 0.000 1.287 253 L HN 0.694 nan 8.230 nan 0.000 0.435 254 E N 0.596 120.768 120.200 -0.047 0.000 2.214 254 E HA 0.219 4.569 4.350 -0.001 0.000 0.274 254 E C -0.678 175.884 176.600 -0.063 0.000 0.977 254 E CA -0.772 55.612 56.400 -0.027 0.000 0.827 254 E CB 1.727 31.407 29.700 -0.033 0.000 1.130 254 E HN 0.499 nan 8.360 nan 0.000 0.394 255 E N 0.748 120.935 120.200 -0.022 0.000 2.558 255 E HA -0.034 4.316 4.350 -0.001 0.000 0.255 255 E C 0.562 177.104 176.600 -0.096 0.000 0.968 255 E CA 1.077 57.456 56.400 -0.035 0.000 0.939 255 E CB 0.057 29.761 29.700 0.006 0.000 0.921 255 E HN 0.763 nan 8.360 nan 0.000 0.477 256 G N 4.197 112.934 108.800 -0.105 0.000 2.278 256 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.210 256 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.210 256 G C -0.090 174.724 174.900 -0.144 0.000 1.000 256 G CA 0.007 45.030 45.100 -0.127 0.000 0.635 256 G HN 0.644 nan 8.290 nan 0.000 0.495 257 D N 1.548 121.852 120.400 -0.159 0.000 2.368 257 D HA 0.510 5.150 4.640 -0.001 0.000 0.240 257 D C 0.569 176.782 176.300 -0.145 0.000 1.169 257 D CA 0.578 54.485 54.000 -0.154 0.000 0.906 257 D CB 0.735 41.439 40.800 -0.161 0.000 1.187 257 D HN 0.564 nan 8.370 nan 0.000 0.435 258 E N 0.104 120.234 120.200 -0.117 0.000 2.317 258 E HA 0.520 4.870 4.350 -0.001 0.000 0.270 258 E C -0.730 175.830 176.600 -0.066 0.000 0.885 258 E CA -0.725 55.619 56.400 -0.094 0.000 0.760 258 E CB 2.027 31.692 29.700 -0.059 0.000 1.227 258 E HN 0.185 nan 8.360 nan 0.000 0.434 259 L N 2.492 123.691 121.223 -0.040 0.000 2.346 259 L HA 0.450 4.790 4.340 -0.001 0.000 0.276 259 L C -0.476 176.534 176.870 0.234 0.000 1.006 259 L CA -0.636 54.244 54.840 0.067 0.000 0.817 259 L CB 1.628 43.691 42.059 0.007 0.000 1.272 259 L HN 0.527 nan 8.230 nan 0.000 0.421 260 Q N 3.265 123.204 119.800 0.233 0.000 2.416 260 Q HA 0.633 4.973 4.340 -0.001 0.000 0.281 260 Q C -1.744 174.213 176.000 -0.072 0.000 1.067 260 Q CA -0.907 55.017 55.803 0.201 0.000 0.809 260 Q CB 3.058 31.914 28.738 0.196 0.000 1.418 260 Q HN 0.620 nan 8.270 nan 0.000 0.411 261 L N 1.995 123.068 121.223 -0.250 0.000 2.280 261 L HA 0.848 5.188 4.340 -0.001 0.000 0.287 261 L C -1.295 175.514 176.870 -0.102 0.000 1.023 261 L CA -0.441 54.177 54.840 -0.371 0.000 0.819 261 L CB 1.234 42.889 42.059 -0.672 0.000 1.212 261 L HN 0.901 nan 8.230 nan 0.000 0.420 262 A N 6.269 128.959 122.820 -0.217 0.000 2.355 262 A HA 0.722 5.041 4.320 -0.001 0.000 0.317 262 A C -0.844 176.421 177.584 -0.531 0.000 1.094 262 A CA -0.567 51.140 52.037 -0.550 0.000 0.764 262 A CB 1.076 19.692 19.000 -0.639 0.000 1.230 262 A HN 0.699 nan 8.150 nan 0.000 0.448 263 I N 3.035 123.248 120.570 -0.594 0.000 2.328 263 I HA 0.281 4.451 4.170 -0.001 0.000 0.287 263 I C -2.163 173.692 176.117 -0.437 0.000 1.012 263 I CA -2.023 59.064 61.300 -0.354 0.000 1.195 263 I CB 2.223 40.126 38.000 -0.162 0.000 1.350 263 I HN 0.373 nan 8.210 nan 0.000 0.464 264 P HA 0.118 nan 4.420 nan 0.000 0.231 264 P C -0.653 176.654 177.300 0.010 0.000 1.756 264 P CA 0.012 63.011 63.100 -0.169 0.000 0.990 264 P CB -0.156 31.467 31.700 -0.129 0.000 1.973 265 R N 0.374 120.885 120.500 0.018 0.000 2.594 265 R HA 0.252 4.592 4.340 -0.001 0.000 0.265 265 R C -1.158 175.161 176.300 0.033 0.000 1.070 265 R CA -0.504 55.611 56.100 0.025 0.000 0.909 265 R CB 1.184 31.475 30.300 -0.015 0.000 1.243 265 R HN -0.048 nan 8.270 nan 0.000 0.455 266 E N 2.593 122.815 120.200 0.038 0.000 2.257 266 E HA 0.177 4.527 4.350 -0.001 0.000 0.278 266 E C -0.713 175.899 176.600 0.019 0.000 1.049 266 E CA -0.130 56.290 56.400 0.032 0.000 0.876 266 E CB 0.398 30.114 29.700 0.027 0.000 1.035 266 E HN 0.661 nan 8.360 nan 0.000 0.419 267 N N 2.288 120.997 118.700 0.015 0.000 2.641 267 N HA -0.274 4.466 4.740 -0.001 0.000 0.267 267 N C 0.450 175.963 175.510 0.006 0.000 1.087 267 N CA 0.441 53.496 53.050 0.008 0.000 0.731 267 N CB -0.878 37.615 38.487 0.009 0.000 0.886 267 N HN 0.688 nan 8.380 nan 0.000 0.547 268 A N 1.146 123.965 122.820 -0.002 0.000 1.882 268 A HA -0.237 4.082 4.320 -0.001 0.000 0.220 268 A C 1.257 178.862 177.584 0.035 0.000 1.253 268 A CA 2.461 54.506 52.037 0.014 0.000 0.664 268 A CB -0.255 18.752 19.000 0.011 0.000 0.838 268 A HN 0.846 nan 8.150 nan 0.000 0.460 269 Q N -1.888 117.923 119.800 0.019 0.000 2.232 269 Q HA -0.070 4.270 4.340 -0.001 0.000 0.281 269 Q C -0.334 175.684 176.000 0.030 0.000 1.215 269 Q CA 0.902 56.718 55.803 0.021 0.000 0.593 269 Q CB -2.060 26.698 28.738 0.033 0.000 0.961 269 Q HN 1.048 nan 8.270 nan 0.000 0.341 270 I N -4.126 116.430 120.570 -0.022 0.000 3.861 270 I HA 0.764 4.934 4.170 -0.001 0.000 0.262 270 I C 0.875 176.937 176.117 -0.092 0.000 1.269 270 I CA -0.269 60.981 61.300 -0.084 0.000 1.140 270 I CB 1.274 39.171 38.000 -0.172 0.000 1.424 270 I HN 0.090 nan 8.210 nan 0.000 0.527 271 S N -0.818 114.803 115.700 -0.131 0.000 2.499 271 S HA 0.255 4.724 4.470 -0.001 0.000 0.225 271 S C 1.230 175.790 174.600 -0.067 0.000 1.050 271 S CA 0.051 58.202 58.200 -0.082 0.000 0.928 271 S CB -0.197 62.961 63.200 -0.070 0.000 0.803 271 S HN 0.631 nan 8.310 nan 0.000 0.506 272 L N 1.275 122.441 121.223 -0.094 0.000 4.813 272 L HA -0.200 4.140 4.340 -0.001 0.000 0.434 272 L C -0.410 176.455 176.870 -0.009 0.000 1.106 272 L CA 0.841 55.637 54.840 -0.074 0.000 0.991 272 L CB -2.576 39.438 42.059 -0.075 0.000 2.005 272 L HN 0.381 nan 8.230 nan 0.000 0.817 273 D N 0.158 120.566 120.400 0.013 0.000 2.336 273 D HA 0.428 5.068 4.640 -0.001 0.000 0.249 273 D C 1.624 177.992 176.300 0.113 0.000 1.213 273 D CA 0.900 54.931 54.000 0.052 0.000 0.870 273 D CB 1.234 42.062 40.800 0.046 0.000 1.076 273 D HN 0.249 nan 8.370 nan 0.000 0.483 274 G N 3.308 112.183 108.800 0.125 0.000 2.532 274 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.222 274 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.222 274 G C 1.031 176.073 174.900 0.236 0.000 1.102 274 G CA 1.054 46.267 45.100 0.188 0.000 0.742 274 G HN 0.633 nan 8.290 nan 0.000 0.577 275 D N -0.994 119.522 120.400 0.192 0.000 2.363 275 D HA 0.140 4.780 4.640 -0.001 0.000 0.214 275 D C 1.366 177.859 176.300 0.321 0.000 1.093 275 D CA 0.002 54.116 54.000 0.190 0.000 0.837 275 D CB 0.411 41.273 40.800 0.102 0.000 0.948 275 D HN 0.194 nan 8.370 nan 0.000 0.507 276 V N -0.850 119.273 119.914 0.349 0.000 3.426 276 V HA 0.218 4.338 4.120 -0.001 0.000 0.271 276 V C -0.281 175.901 176.094 0.146 0.000 1.530 276 V CA 0.687 63.160 62.300 0.289 0.000 1.021 276 V CB 0.906 32.801 31.823 0.121 0.000 0.824 276 V HN 0.146 nan 8.190 nan 0.000 0.432 277 T N 3.349 118.020 114.554 0.195 0.000 2.912 277 T HA 0.617 4.967 4.350 -0.001 0.000 0.326 277 T C -0.905 174.015 174.700 0.367 0.000 1.080 277 T CA -0.157 61.970 62.100 0.046 0.000 1.000 277 T CB 0.295 69.146 68.868 -0.029 0.000 1.008 277 T HN 0.369 nan 8.240 nan 0.000 0.473 278 F N 1.026 121.147 119.950 0.285 0.000 2.629 278 F HA 0.924 5.450 4.527 -0.001 0.000 0.316 278 F C -1.573 174.233 175.800 0.010 0.000 1.081 278 F CA -1.947 56.184 58.000 0.217 0.000 0.954 278 F CB 1.380 40.500 39.000 0.199 0.000 1.337 278 F HN 0.299 nan 8.300 nan 0.000 0.474 279 F N 0.610 120.320 119.950 -0.401 0.000 2.581 279 F HA 0.860 5.387 4.527 -0.001 0.000 0.311 279 F C -0.661 174.723 175.800 -0.692 0.000 1.113 279 F CA -1.307 56.281 58.000 -0.688 0.000 0.935 279 F CB 1.952 40.226 39.000 -1.210 0.000 1.232 279 F HN 0.962 nan 8.300 nan 0.000 0.445 280 G N 2.175 110.224 108.800 -1.252 0.000 2.677 280 G HA2 0.809 4.768 3.960 -0.001 0.000 0.291 280 G HA3 0.809 4.768 3.960 -0.001 0.000 0.291 280 G C -2.440 171.768 174.900 -1.154 0.000 1.435 280 G CA -0.386 43.934 45.100 -1.300 0.000 0.826 280 G HN 1.154 nan 8.290 nan 0.000 0.491 281 A N 0.104 122.616 122.820 -0.514 0.000 2.455 281 A HA 0.805 5.124 4.320 -0.001 0.000 0.300 281 A C -1.423 176.270 177.584 0.182 0.000 1.040 281 A CA -0.531 51.417 52.037 -0.148 0.000 0.697 281 A CB 1.768 20.620 19.000 -0.246 0.000 1.265 281 A HN 1.289 nan 8.150 nan 0.000 0.407 282 L N 1.917 123.374 121.223 0.390 0.000 2.381 282 L HA 0.569 4.909 4.340 -0.001 0.000 0.274 282 L C -0.255 176.807 176.870 0.320 0.000 0.988 282 L CA -0.671 54.397 54.840 0.380 0.000 0.824 282 L CB 1.655 43.981 42.059 0.444 0.000 1.263 282 L HN 0.828 nan 8.230 nan 0.000 0.410 283 K N 5.654 126.138 120.400 0.140 0.000 2.312 283 K HA 0.376 4.696 4.320 -0.001 0.000 0.287 283 K C -0.794 175.715 176.600 -0.152 0.000 1.062 283 K CA -0.539 55.585 56.287 -0.271 0.000 0.934 283 K CB 0.665 32.924 32.500 -0.403 0.000 1.027 283 K HN 0.635 nan 8.250 nan 0.000 0.478 284 L N 5.410 126.544 121.223 -0.147 0.000 2.455 284 L HA 0.059 4.399 4.340 -0.001 0.000 0.272 284 L C 0.738 177.559 176.870 -0.082 0.000 1.174 284 L CA -0.489 54.319 54.840 -0.053 0.000 0.869 284 L CB 0.196 42.262 42.059 0.012 0.000 1.130 284 L HN 0.618 nan 8.230 nan 0.000 0.474 285 L N 0.000 121.189 121.223 -0.057 0.000 2.949 285 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 285 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 285 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502