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_S 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 -0.003 0.000 1.184 143 T N 3.544 118.100 114.554 0.004 0.000 2.893 143 T HA 0.497 4.847 4.350 0.000 0.000 0.291 143 T C -0.718 173.988 174.700 0.010 0.000 1.028 143 T CA -0.533 61.573 62.100 0.009 0.000 0.995 143 T CB 2.400 71.278 68.868 0.018 0.000 1.051 143 T HN 0.686 nan 8.240 nan 0.000 0.470 144 Q N 2.345 122.155 119.800 0.017 0.000 2.390 144 Q HA 0.241 4.581 4.340 0.000 0.000 0.249 144 Q C -0.731 175.302 176.000 0.054 0.000 0.996 144 Q CA -0.692 55.123 55.803 0.021 0.000 0.899 144 Q CB 0.657 29.409 28.738 0.024 0.000 1.216 144 Q HN 0.512 nan 8.270 nan 0.000 0.465 145 D N 1.755 122.184 120.400 0.049 0.000 2.362 145 D HA 0.268 4.908 4.640 0.000 0.000 0.242 145 D C -0.128 176.245 176.300 0.122 0.000 1.132 145 D CA 0.009 54.060 54.000 0.084 0.000 0.907 145 D CB 0.846 41.691 40.800 0.075 0.000 1.195 145 D HN 0.607 nan 8.370 nan 0.000 0.429 146 C N 0.015 119.394 119.300 0.131 0.000 3.302 146 C HA 0.759 5.219 4.460 0.000 0.000 0.347 146 C C -1.226 173.708 174.990 -0.092 0.000 1.218 146 C CA -1.157 57.928 59.018 0.112 0.000 1.234 146 C CB 0.054 27.932 27.740 0.230 0.000 1.551 146 C HN 0.683 nan 8.230 nan 0.000 0.501 147 L N 1.455 122.523 121.223 -0.258 0.000 2.422 147 L HA 0.801 5.141 4.340 0.000 0.000 0.264 147 L C -0.931 175.562 176.870 -0.628 0.000 0.984 147 L CA -0.082 54.431 54.840 -0.545 0.000 0.819 147 L CB 2.003 43.847 42.059 -0.359 0.000 1.330 147 L HN 1.034 nan 8.230 nan 0.000 0.410 148 Q N 3.774 123.083 119.800 -0.817 0.000 2.372 148 Q HA 0.688 5.028 4.340 0.000 0.000 0.273 148 Q C -2.099 173.699 176.000 -0.337 0.000 1.078 148 Q CA -0.706 54.804 55.803 -0.488 0.000 0.806 148 Q CB 2.376 30.975 28.738 -0.231 0.000 1.332 148 Q HN 0.722 nan 8.270 nan 0.000 0.435 149 L N 4.459 125.507 121.223 -0.292 0.000 2.354 149 L HA 0.703 5.043 4.340 0.000 0.000 0.269 149 L C -0.434 176.477 176.870 0.068 0.000 1.005 149 L CA -1.052 53.690 54.840 -0.164 0.000 0.819 149 L CB 1.975 43.781 42.059 -0.422 0.000 1.311 149 L HN 0.667 nan 8.230 nan 0.000 0.423 150 I N -0.861 119.901 120.570 0.320 0.000 2.828 150 I HA 0.816 4.987 4.170 0.000 0.000 0.302 150 I C 0.024 176.489 176.117 0.579 0.000 1.101 150 I CA -1.027 60.560 61.300 0.477 0.000 1.031 150 I CB 2.063 40.246 38.000 0.306 0.000 1.231 150 I HN 0.621 nan 8.210 nan 0.000 0.427 151 A N 2.489 125.589 122.820 0.467 0.000 2.540 151 A HA 0.095 4.415 4.320 0.000 0.000 0.239 151 A C -0.265 177.373 177.584 0.090 0.000 1.061 151 A CA 0.299 52.408 52.037 0.122 0.000 0.758 151 A CB -0.155 18.836 19.000 -0.015 0.000 0.991 151 A HN 0.805 nan 8.150 nan 0.000 0.502 152 D N 1.751 122.157 120.400 0.010 0.000 2.467 152 D HA 0.292 4.932 4.640 0.000 0.000 0.220 152 D C 1.218 177.509 176.300 -0.015 0.000 1.103 152 D CA 0.338 54.351 54.000 0.021 0.000 0.886 152 D CB 0.347 41.161 40.800 0.024 0.000 1.025 152 D HN 0.382 nan 8.370 nan 0.000 0.514 153 S N 2.669 118.370 115.700 0.002 0.000 2.537 153 S HA -0.113 4.358 4.470 0.000 0.000 0.240 153 S C 1.123 175.718 174.600 -0.008 0.000 0.981 153 S CA 0.378 58.573 58.200 -0.009 0.000 0.948 153 S CB 0.007 63.211 63.200 0.006 0.000 0.759 153 S HN 0.465 nan 8.310 nan 0.000 0.531 154 E N 1.089 121.287 120.200 -0.003 0.000 2.479 154 E HA 0.187 4.537 4.350 0.000 0.000 0.193 154 E C -0.130 176.464 176.600 -0.010 0.000 1.049 154 E CA 0.265 56.664 56.400 -0.002 0.000 0.870 154 E CB 0.401 30.105 29.700 0.007 0.000 0.944 154 E HN 0.442 nan 8.360 nan 0.000 0.492 155 T N 2.151 116.692 114.554 -0.022 0.000 2.907 155 T HA 0.400 4.750 4.350 0.000 0.000 0.292 155 T C -2.585 172.090 174.700 -0.042 0.000 1.043 155 T CA -1.349 60.734 62.100 -0.029 0.000 1.003 155 T CB 2.672 71.520 68.868 -0.033 0.000 1.084 155 T HN -0.065 nan 8.240 nan 0.000 0.483 156 P HA 0.268 nan 4.420 nan 0.000 0.281 156 P C -0.175 177.093 177.300 -0.053 0.000 1.249 156 P CA -0.468 62.609 63.100 -0.040 0.000 0.810 156 P CB 0.299 31.984 31.700 -0.025 0.000 1.008 157 T N -0.259 114.261 114.554 -0.056 0.000 2.946 157 T HA 0.179 4.529 4.350 0.000 0.000 0.311 157 T C 0.692 175.379 174.700 -0.021 0.000 1.063 157 T CA -0.333 61.730 62.100 -0.061 0.000 1.139 157 T CB -0.306 68.530 68.868 -0.053 0.000 0.994 157 T HN 0.211 nan 8.240 nan 0.000 0.547 158 I N 2.994 123.565 120.570 0.000 0.000 2.371 158 I HA 0.160 4.330 4.170 0.000 0.000 0.290 158 I C 0.559 176.745 176.117 0.114 0.000 1.028 158 I CA -0.630 60.692 61.300 0.036 0.000 1.345 158 I CB 0.848 38.856 38.000 0.015 0.000 1.407 158 I HN 0.532 nan 8.210 nan 0.000 0.501 159 Q N 6.939 126.787 119.800 0.080 0.000 2.290 159 Q HA 0.381 4.721 4.340 0.000 0.000 0.259 159 Q C -0.563 175.505 176.000 0.114 0.000 0.941 159 Q CA -0.357 55.512 55.803 0.110 0.000 0.912 159 Q CB 2.123 30.897 28.738 0.060 0.000 1.244 159 Q HN 0.516 nan 8.270 nan 0.000 0.441 160 K N 0.859 121.380 120.400 0.200 0.000 3.278 160 K HA 0.278 4.598 4.320 0.000 0.000 0.200 160 K C -0.301 176.423 176.600 0.206 0.000 1.107 160 K CA -0.263 56.126 56.287 0.170 0.000 0.923 160 K CB 1.032 33.620 32.500 0.146 0.000 0.787 160 K HN 0.931 nan 8.250 nan 0.000 0.481 161 G N 1.007 109.886 108.800 0.132 0.000 3.106 161 G HA2 -0.285 3.675 3.960 0.000 0.000 0.352 161 G HA3 -0.285 3.675 3.960 0.000 0.000 0.352 161 G C 0.375 175.315 174.900 0.067 0.000 0.563 161 G CA 0.386 45.537 45.100 0.084 0.000 0.945 161 G HN 0.362 nan 8.290 nan 0.000 0.470 162 S N 0.224 115.901 115.700 -0.037 0.000 1.811 162 S HA -0.262 4.208 4.470 0.000 0.000 0.234 162 S C 0.809 175.219 174.600 -0.317 0.000 0.947 162 S CA 2.074 60.139 58.200 -0.226 0.000 1.485 162 S CB -1.255 61.719 63.200 -0.376 0.000 1.892 162 S HN 1.364 nan 8.310 nan 0.000 0.542 163 Y N 1.047 121.374 120.300 0.045 0.000 2.528 163 Y HA 0.642 5.192 4.550 0.000 0.000 0.335 163 Y C 0.531 176.444 175.900 0.022 0.000 1.093 163 Y CA -0.610 57.482 58.100 -0.014 0.000 1.134 163 Y CB 1.692 40.142 38.460 -0.017 0.000 1.253 163 Y HN 0.000 nan 8.280 nan 0.000 0.478 164 T N 2.888 117.477 114.554 0.059 0.000 2.841 164 T HA 0.497 4.847 4.350 0.000 0.000 0.285 164 T C -1.287 173.325 174.700 -0.147 0.000 0.991 164 T CA -0.686 61.445 62.100 0.052 0.000 0.966 164 T CB 0.285 69.160 68.868 0.013 0.000 0.962 164 T HN 0.204 nan 8.240 nan 0.000 0.438 165 F N 1.571 121.492 119.950 -0.048 0.000 2.450 165 F HA 0.566 5.093 4.527 0.000 0.000 0.332 165 F C 0.324 175.968 175.800 -0.261 0.000 1.093 165 F CA -1.167 56.760 58.000 -0.123 0.000 1.003 165 F CB 1.180 40.124 39.000 -0.095 0.000 1.151 165 F HN 0.189 nan 8.300 nan 0.000 0.474 166 V N 4.642 124.364 119.914 -0.319 0.000 2.583 166 V HA 0.242 4.362 4.120 0.000 0.000 0.287 166 V C -2.002 173.565 176.094 -0.879 0.000 1.051 166 V CA -1.606 60.270 62.300 -0.706 0.000 1.010 166 V CB 0.926 32.006 31.823 -1.239 0.000 0.988 166 V HN 0.490 nan 8.190 nan 0.000 0.478 167 P HA 0.139 nan 4.420 nan 0.000 0.284 167 P C -0.897 176.182 177.300 -0.369 0.000 1.343 167 P CA -0.357 62.524 63.100 -0.365 0.000 0.826 167 P CB 0.237 31.824 31.700 -0.187 0.000 0.956 168 W N 4.071 125.396 121.300 0.041 0.000 2.251 168 W HA 0.452 5.112 4.660 0.000 0.000 0.329 168 W C 0.131 176.671 176.519 0.035 0.000 1.234 168 W CA -0.786 56.589 57.345 0.049 0.000 1.228 168 W CB 0.805 30.310 29.460 0.075 0.000 1.135 168 W HN 0.206 nan 8.180 nan 0.000 0.576 169 L N 3.783 125.227 121.223 0.368 0.000 2.410 169 L HA 0.465 4.805 4.340 0.000 0.000 0.270 169 L C -0.978 175.995 176.870 0.171 0.000 0.983 169 L CA -1.077 53.885 54.840 0.204 0.000 0.822 169 L CB 1.327 43.480 42.059 0.158 0.000 1.285 169 L HN 0.362 nan 8.230 nan 0.000 0.409 170 L N 3.372 124.655 121.223 0.100 0.000 2.534 170 L HA 0.187 4.527 4.340 0.000 0.000 0.271 170 L C 1.218 178.126 176.870 0.064 0.000 1.178 170 L CA 1.022 55.887 54.840 0.042 0.000 0.907 170 L CB 0.972 43.040 42.059 0.014 0.000 1.164 170 L HN 0.901 nan 8.230 nan 0.000 0.482 171 S N 5.190 120.919 115.700 0.049 0.000 2.356 171 S HA 0.187 4.657 4.470 0.000 0.000 0.219 171 S C 0.068 174.811 174.600 0.238 0.000 1.036 171 S CA 0.749 59.033 58.200 0.139 0.000 0.965 171 S CB -0.052 63.247 63.200 0.165 0.000 0.864 171 S HN 0.683 nan 8.310 nan 0.000 0.471 172 F N -0.239 119.716 119.950 0.008 0.000 2.725 172 F HA 0.609 5.136 4.527 0.000 0.000 0.311 172 F C -1.381 174.418 175.800 -0.002 0.000 1.121 172 F CA -1.202 56.801 58.000 0.006 0.000 0.978 172 F CB 0.912 39.917 39.000 0.008 0.000 1.274 172 F HN -0.054 nan 8.300 nan 0.000 0.440 173 K N 3.815 124.227 120.400 0.021 0.000 2.471 173 K HA 0.588 4.908 4.320 0.000 0.000 0.252 173 K C -1.718 174.970 176.600 0.146 0.000 0.938 173 K CA -0.764 55.474 56.287 -0.082 0.000 0.796 173 K CB 2.004 34.468 32.500 -0.061 0.000 1.161 173 K HN 1.023 nan 8.250 nan 0.000 0.425 174 R N 3.024 123.621 120.500 0.162 0.000 2.534 174 R HA 0.509 4.849 4.340 0.000 0.000 0.301 174 R C -0.378 175.988 176.300 0.111 0.000 0.961 174 R CA 0.462 56.684 56.100 0.203 0.000 0.871 174 R CB 1.529 32.023 30.300 0.323 0.000 1.170 174 R HN 0.959 nan 8.270 nan 0.000 0.446 175 G N 1.415 110.264 108.800 0.081 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 0.050 174.976 174.900 0.043 0.000 1.339 175 G CA 0.022 45.157 45.100 0.058 0.000 0.884 175 G HN 0.768 nan 8.290 nan 0.000 0.559 176 S N -1.688 114.035 115.700 0.040 0.000 2.733 176 S HA 0.594 5.064 4.470 0.000 0.000 0.247 176 S C 2.010 176.633 174.600 0.038 0.000 1.043 176 S CA 1.111 59.330 58.200 0.031 0.000 1.066 176 S CB 0.862 64.077 63.200 0.025 0.000 1.045 176 S HN 2.128 nan 8.310 nan 0.000 0.586 177 A N 1.494 124.353 122.820 0.065 0.000 2.014 177 A HA 0.479 4.799 4.320 0.000 0.000 0.218 177 A C 0.726 178.366 177.584 0.094 0.000 1.163 177 A CA 0.561 52.665 52.037 0.112 0.000 0.652 177 A CB -0.254 18.857 19.000 0.184 0.000 0.808 177 A HN 0.549 nan 8.150 nan 0.000 0.449 178 L N -0.918 120.332 121.223 0.044 0.000 2.354 178 L HA 0.625 4.965 4.340 0.000 0.000 0.269 178 L C -0.474 176.353 176.870 -0.071 0.000 1.005 178 L CA -0.527 54.288 54.840 -0.042 0.000 0.819 178 L CB 2.163 44.180 42.059 -0.069 0.000 1.311 178 L HN 0.193 nan 8.230 nan 0.000 0.423 179 E N 0.666 120.807 120.200 -0.100 0.000 2.408 179 E HA 0.268 4.618 4.350 0.000 0.000 0.275 179 E C -1.603 174.935 176.600 -0.104 0.000 0.935 179 E CA -0.768 55.580 56.400 -0.086 0.000 0.775 179 E CB 2.952 32.618 29.700 -0.057 0.000 1.277 179 E HN 0.457 nan 8.360 nan 0.000 0.455 180 E N 2.337 122.487 120.200 -0.082 0.000 2.197 180 E HA 0.223 4.573 4.350 0.000 0.000 0.281 180 E C -1.256 175.323 176.600 -0.035 0.000 0.995 180 E CA -0.302 56.058 56.400 -0.067 0.000 0.808 180 E CB 1.137 30.810 29.700 -0.046 0.000 1.093 180 E HN 0.279 nan 8.360 nan 0.000 0.394 181 K N 4.423 124.809 120.400 -0.024 0.000 2.637 181 K HA 0.101 4.421 4.320 0.000 0.000 0.248 181 K C -1.061 175.540 176.600 0.001 0.000 0.971 181 K CA -0.277 56.001 56.287 -0.015 0.000 0.858 181 K CB 0.731 33.213 32.500 -0.030 0.000 1.170 181 K HN 0.654 nan 8.250 nan 0.000 0.443 182 E N 3.224 123.428 120.200 0.007 0.000 2.210 182 E HA -0.350 4.000 4.350 0.000 0.000 0.201 182 E C -0.464 176.156 176.600 0.034 0.000 1.339 182 E CA 0.698 57.102 56.400 0.006 0.000 0.699 182 E CB -1.111 28.578 29.700 -0.019 0.000 1.126 182 E HN 0.903 nan 8.360 nan 0.000 0.355 183 N N -0.624 118.130 118.700 0.089 0.000 2.741 183 N HA -0.211 4.529 4.740 0.000 0.000 0.251 183 N C -0.715 174.961 175.510 0.277 0.000 1.112 183 N CA 1.794 54.968 53.050 0.207 0.000 0.750 183 N CB -0.167 38.411 38.487 0.152 0.000 1.119 183 N HN 0.358 nan 8.380 nan 0.000 0.561 184 K N 0.043 120.531 120.400 0.146 0.000 2.444 184 K HA 0.567 4.887 4.320 0.000 0.000 0.252 184 K C -0.264 176.341 176.600 0.009 0.000 0.993 184 K CA -0.691 55.673 56.287 0.127 0.000 0.847 184 K CB 1.668 34.212 32.500 0.073 0.000 1.340 184 K HN -0.006 nan 8.250 nan 0.000 0.446 185 I N 2.624 123.162 120.570 -0.052 0.000 2.315 185 I HA 0.180 4.350 4.170 0.000 0.000 0.291 185 I C -0.766 175.253 176.117 -0.163 0.000 1.006 185 I CA -0.822 60.361 61.300 -0.195 0.000 1.265 185 I CB 0.916 38.676 38.000 -0.401 0.000 1.387 185 I HN 0.254 nan 8.210 nan 0.000 0.475 186 L N 8.540 129.673 121.223 -0.150 0.000 2.282 186 L HA 0.466 4.806 4.340 0.000 0.000 0.288 186 L C -0.413 176.359 176.870 -0.164 0.000 1.033 186 L CA -0.287 54.472 54.840 -0.135 0.000 0.807 186 L CB 1.563 43.567 42.059 -0.091 0.000 1.209 186 L HN 0.262 nan 8.230 nan 0.000 0.423 187 V N 6.270 126.070 119.914 -0.190 0.000 2.530 187 V HA 0.337 4.457 4.120 0.000 0.000 0.282 187 V C 0.750 176.785 176.094 -0.098 0.000 1.048 187 V CA -0.402 61.777 62.300 -0.202 0.000 0.997 187 V CB 1.008 32.661 31.823 -0.282 0.000 0.987 187 V HN 0.777 nan 8.190 nan 0.000 0.477 188 K N 2.739 123.118 120.400 -0.035 0.000 2.402 188 K HA 0.370 4.690 4.320 0.000 0.000 0.204 188 K C 0.013 176.630 176.600 0.028 0.000 1.056 188 K CA 0.114 56.396 56.287 -0.008 0.000 1.069 188 K CB 1.178 33.677 32.500 -0.002 0.000 0.888 188 K HN 0.697 nan 8.250 nan 0.000 0.546 189 E N 0.962 121.210 120.200 0.079 0.000 2.287 189 E HA 0.176 4.526 4.350 0.000 0.000 0.274 189 E C -1.235 175.459 176.600 0.156 0.000 0.896 189 E CA -0.240 56.220 56.400 0.099 0.000 0.788 189 E CB 1.873 31.634 29.700 0.102 0.000 1.244 189 E HN -0.143 nan 8.360 nan 0.000 0.408 190 T N 1.574 116.178 114.554 0.083 0.000 2.946 190 T HA 0.443 4.793 4.350 0.000 0.000 0.311 190 T C 0.351 175.099 174.700 0.079 0.000 1.063 190 T CA 0.541 62.688 62.100 0.078 0.000 1.139 190 T CB 0.772 69.650 68.868 0.016 0.000 0.994 190 T HN 0.721 nan 8.240 nan 0.000 0.547 191 G N 1.151 110.006 108.800 0.092 0.000 2.317 191 G HA2 0.368 4.328 3.960 0.000 0.000 0.293 191 G HA3 0.368 4.328 3.960 0.000 0.000 0.293 191 G C -2.236 172.581 174.900 -0.139 0.000 1.287 191 G CA -0.993 44.047 45.100 -0.100 0.000 0.850 191 G HN 0.486 nan 8.290 nan 0.000 0.515 192 Y N -0.131 120.120 120.300 -0.081 0.000 2.326 192 Y HA 0.731 5.281 4.550 0.000 0.000 0.337 192 Y C -0.108 175.712 175.900 -0.132 0.000 1.023 192 Y CA -0.255 57.864 58.100 0.033 0.000 1.143 192 Y CB 1.292 39.769 38.460 0.028 0.000 1.183 192 Y HN 0.368 nan 8.280 nan 0.000 0.485 193 F N 2.802 122.901 119.950 0.249 0.000 2.561 193 F HA 0.421 4.948 4.527 0.000 0.000 0.321 193 F C -0.838 175.133 175.800 0.285 0.000 1.065 193 F CA -1.509 56.619 58.000 0.214 0.000 0.934 193 F CB 1.306 40.373 39.000 0.113 0.000 1.215 193 F HN 0.258 nan 8.300 nan 0.000 0.471 194 F N 4.110 124.253 119.950 0.322 0.000 2.332 194 F HA 0.661 5.188 4.527 0.000 0.000 0.368 194 F C -0.876 175.093 175.800 0.282 0.000 1.110 194 F CA -1.031 57.119 58.000 0.250 0.000 1.087 194 F CB 0.161 39.272 39.000 0.185 0.000 1.235 194 F HN 0.238 nan 8.300 nan 0.000 0.470 195 I N 7.549 127.947 120.570 -0.286 0.000 2.437 195 I HA 0.379 4.549 4.170 0.000 0.000 0.298 195 I C -1.095 174.735 176.117 -0.478 0.000 0.984 195 I CA -1.066 60.077 61.300 -0.262 0.000 1.214 195 I CB 1.426 39.428 38.000 0.003 0.000 1.365 195 I HN 0.592 nan 8.210 nan 0.000 0.469 196 Y N 2.682 122.750 120.300 -0.387 0.000 2.534 196 Y HA 0.911 5.461 4.550 0.000 0.000 0.345 196 Y C -0.531 175.293 175.900 -0.126 0.000 1.031 196 Y CA -1.183 56.678 58.100 -0.399 0.000 1.022 196 Y CB 1.803 40.078 38.460 -0.309 0.000 1.292 196 Y HN 0.621 nan 8.280 nan 0.000 0.459 197 G N 1.918 110.596 108.800 -0.205 0.000 2.766 197 G HA2 0.495 4.455 3.960 0.000 0.000 0.297 197 G HA3 0.495 4.455 3.960 0.000 0.000 0.297 197 G C -2.555 172.149 174.900 -0.327 0.000 1.431 197 G CA -0.951 44.045 45.100 -0.173 0.000 1.042 197 G HN 0.885 nan 8.290 nan 0.000 0.542 198 Q N 0.825 120.299 119.800 -0.542 0.000 2.331 198 Q HA 0.726 5.066 4.340 0.000 0.000 0.272 198 Q C -1.776 173.936 176.000 -0.480 0.000 1.062 198 Q CA -0.718 54.815 55.803 -0.451 0.000 0.806 198 Q CB 2.925 31.354 28.738 -0.516 0.000 1.312 198 Q HN 0.472 nan 8.270 nan 0.000 0.431 199 V N 3.405 123.147 119.914 -0.287 0.000 2.789 199 V HA 0.441 4.561 4.120 0.000 0.000 0.311 199 V C -1.176 174.701 176.094 -0.361 0.000 1.073 199 V CA -0.912 61.144 62.300 -0.407 0.000 0.921 199 V CB 1.852 33.290 31.823 -0.641 0.000 1.009 199 V HN 0.771 nan 8.190 nan 0.000 0.426 200 L N 5.023 126.029 121.223 -0.363 0.000 2.262 200 L HA 0.566 4.906 4.340 0.000 0.000 0.288 200 L C -1.042 175.633 176.870 -0.326 0.000 1.035 200 L CA -0.067 54.648 54.840 -0.208 0.000 0.820 200 L CB 0.268 42.281 42.059 -0.078 0.000 1.204 200 L HN 0.539 nan 8.230 nan 0.000 0.424 201 Y N 2.579 122.886 120.300 0.010 0.000 2.316 201 Y HA 0.409 4.959 4.550 0.000 0.000 0.331 201 Y C 1.399 177.299 175.900 -0.000 0.000 1.083 201 Y CA 0.036 58.135 58.100 -0.001 0.000 1.206 201 Y CB 1.412 39.869 38.460 -0.005 0.000 1.195 201 Y HN 0.676 nan 8.280 nan 0.000 0.497 202 T N -2.366 112.260 114.554 0.120 0.000 3.252 202 T HA 0.120 4.470 4.350 0.000 0.000 0.286 202 T C -0.325 174.419 174.700 0.073 0.000 1.013 202 T CA -0.548 61.597 62.100 0.074 0.000 0.914 202 T CB -0.143 68.745 68.868 0.033 0.000 1.131 202 T HN 0.516 nan 8.240 nan 0.000 0.529 203 D N 1.310 121.774 120.400 0.107 0.000 2.255 203 D HA 0.295 4.935 4.640 0.000 0.000 0.249 203 D C 0.741 177.069 176.300 0.047 0.000 1.078 203 D CA -0.350 53.694 54.000 0.074 0.000 0.896 203 D CB 1.963 42.817 40.800 0.090 0.000 1.194 203 D HN 0.041 nan 8.370 nan 0.000 0.429 204 K N 0.705 121.127 120.400 0.037 0.000 2.365 204 K HA 0.040 4.360 4.320 0.000 0.000 0.197 204 K C 0.350 176.973 176.600 0.039 0.000 1.042 204 K CA 0.244 56.551 56.287 0.034 0.000 0.987 204 K CB -0.035 32.483 32.500 0.031 0.000 0.779 204 K HN 0.356 nan 8.250 nan 0.000 0.484 205 T N 1.044 115.620 114.554 0.036 0.000 2.934 205 T HA -0.136 4.214 4.350 0.000 0.000 0.321 205 T C 0.933 175.669 174.700 0.061 0.000 1.080 205 T CA 0.648 62.787 62.100 0.065 0.000 1.132 205 T CB 0.148 69.033 68.868 0.028 0.000 1.039 205 T HN 0.405 nan 8.240 nan 0.000 0.543 206 Y N 1.301 121.578 120.300 -0.039 0.000 2.241 206 Y HA 0.177 4.727 4.550 0.000 0.000 0.286 206 Y C 0.654 176.520 175.900 -0.057 0.000 1.166 206 Y CA 0.498 58.575 58.100 -0.040 0.000 1.203 206 Y CB 0.082 38.520 38.460 -0.035 0.000 0.977 206 Y HN 0.603 nan 8.280 nan 0.000 0.529 207 A N 1.451 123.744 122.820 -0.879 0.000 2.437 207 A HA 0.646 4.966 4.320 0.000 0.000 0.293 207 A C -0.920 176.331 177.584 -0.556 0.000 1.038 207 A CA -0.923 50.631 52.037 -0.805 0.000 0.708 207 A CB 1.049 19.340 19.000 -1.183 0.000 1.251 207 A HN 0.203 nan 8.150 nan 0.000 0.409 208 M N 0.943 120.241 119.600 -0.504 0.000 2.821 208 M HA 0.901 5.381 4.480 0.000 0.000 0.304 208 M C 0.522 176.325 176.300 -0.829 0.000 1.233 208 M CA -0.066 54.824 55.300 -0.683 0.000 0.851 208 M CB 1.617 33.697 32.600 -0.867 0.000 1.723 208 M HN 1.654 nan 8.290 nan 0.000 0.493 209 G N 0.118 108.297 108.800 -1.036 0.000 2.356 209 G HA2 0.425 4.385 3.960 0.000 0.000 0.300 209 G HA3 0.425 4.385 3.960 0.000 0.000 0.300 209 G C -1.970 172.878 174.900 -0.086 0.000 1.331 209 G CA -0.781 43.989 45.100 -0.550 0.000 0.905 209 G HN 1.110 nan 8.290 nan 0.000 0.587 210 H N -2.092 116.986 119.070 0.014 0.000 2.960 210 H HA 0.842 5.398 4.556 0.000 0.000 0.338 210 H C -0.897 174.411 175.328 -0.033 0.000 1.261 210 H CA -1.306 54.748 56.048 0.010 0.000 1.136 210 H CB 1.533 31.319 29.762 0.040 0.000 1.875 210 H HN 0.568 nan 8.280 nan 0.000 0.550 211 L N 1.342 122.604 121.223 0.065 0.000 2.362 211 L HA 0.483 4.823 4.340 0.000 0.000 0.275 211 L C -0.743 176.131 176.870 0.007 0.000 0.998 211 L CA -0.857 53.988 54.840 0.008 0.000 0.820 211 L CB 2.112 44.156 42.059 -0.026 0.000 1.270 211 L HN 0.522 nan 8.230 nan 0.000 0.415 212 I N 3.151 123.749 120.570 0.047 0.000 2.306 212 I HA 0.264 4.434 4.170 0.000 0.000 0.288 212 I C -0.187 175.938 176.117 0.013 0.000 1.036 212 I CA -0.155 61.173 61.300 0.046 0.000 1.221 212 I CB 1.067 39.203 38.000 0.227 0.000 1.385 212 I HN 0.653 nan 8.210 nan 0.000 0.472 213 Q N 5.901 125.693 119.800 -0.014 0.000 2.248 213 Q HA 0.601 4.941 4.340 0.000 0.000 0.263 213 Q C -0.451 175.541 176.000 -0.013 0.000 1.007 213 Q CA -0.982 54.800 55.803 -0.035 0.000 0.877 213 Q CB 2.782 31.489 28.738 -0.051 0.000 1.315 213 Q HN 0.475 nan 8.270 nan 0.000 0.454 214 R N 1.081 121.555 120.500 -0.043 0.000 2.480 214 R HA 0.316 4.657 4.340 0.000 0.000 0.306 214 R C -1.181 175.093 176.300 -0.043 0.000 0.958 214 R CA -0.569 55.504 56.100 -0.045 0.000 0.861 214 R CB 0.941 31.202 30.300 -0.065 0.000 1.171 214 R HN 0.489 nan 8.270 nan 0.000 0.445 215 K N 4.409 124.783 120.400 -0.044 0.000 2.300 215 K HA 0.197 4.517 4.320 0.000 0.000 0.264 215 K C -0.620 175.948 176.600 -0.054 0.000 1.083 215 K CA -0.468 55.793 56.287 -0.042 0.000 0.958 215 K CB 1.377 33.853 32.500 -0.039 0.000 1.318 215 K HN 0.393 nan 8.250 nan 0.000 0.448 216 K N 1.212 121.585 120.400 -0.044 0.000 2.489 216 K HA -0.058 4.262 4.320 0.000 0.000 0.278 216 K C 1.035 177.600 176.600 -0.057 0.000 1.000 216 K CA -0.189 56.071 56.287 -0.044 0.000 1.012 216 K CB 1.012 33.510 32.500 -0.005 0.000 0.903 216 K HN 0.248 nan 8.250 nan 0.000 0.485 217 V N 3.765 123.616 119.914 -0.104 0.000 2.878 217 V HA -0.067 4.053 4.120 0.000 0.000 0.250 217 V C 0.113 176.203 176.094 -0.007 0.000 1.075 217 V CA 0.965 63.199 62.300 -0.111 0.000 1.096 217 V CB -0.181 31.508 31.823 -0.223 0.000 0.724 217 V HN 0.657 nan 8.190 nan 0.000 0.467 218 H N -0.516 118.503 119.070 -0.085 0.000 2.504 218 H HA 0.623 5.179 4.556 0.000 0.000 0.322 218 H C -0.989 174.217 175.328 -0.204 0.000 1.055 218 H CA -0.770 55.177 56.048 -0.169 0.000 1.231 218 H CB 1.694 31.419 29.762 -0.061 0.000 1.417 218 H HN 0.171 nan 8.280 nan 0.000 0.472 219 V N 4.848 124.592 119.914 -0.283 0.000 2.709 219 V HA 0.317 4.437 4.120 0.000 0.000 0.308 219 V C -0.861 174.943 176.094 -0.485 0.000 1.062 219 V CA -0.827 61.340 62.300 -0.222 0.000 0.901 219 V CB 1.484 33.244 31.823 -0.106 0.000 1.003 219 V HN 0.543 nan 8.190 nan 0.000 0.425 220 F N 1.777 121.733 119.950 0.010 0.000 2.532 220 F HA 0.784 5.311 4.527 0.000 0.000 0.321 220 F C 1.169 176.969 175.800 -0.000 0.000 1.089 220 F CA 0.386 58.385 58.000 -0.002 0.000 0.926 220 F CB 1.841 40.838 39.000 -0.006 0.000 1.168 220 F HN 0.842 nan 8.300 nan 0.000 0.459 221 G N 2.276 111.177 108.800 0.168 0.000 2.684 221 G HA2 -0.395 3.565 3.960 0.000 0.000 0.332 221 G HA3 -0.395 3.565 3.960 0.000 0.000 0.332 221 G C 0.574 175.512 174.900 0.064 0.000 1.306 221 G CA 0.827 45.986 45.100 0.097 0.000 1.002 221 G HN 0.897 nan 8.290 nan 0.000 0.545 222 D N 1.633 122.067 120.400 0.057 0.000 2.352 222 D HA 0.161 4.801 4.640 0.000 0.000 0.236 222 D C 0.723 177.050 176.300 0.044 0.000 1.148 222 D CA 0.483 54.508 54.000 0.041 0.000 0.844 222 D CB -0.309 40.510 40.800 0.031 0.000 0.933 222 D HN 0.673 nan 8.370 nan 0.000 0.507 223 E N 0.187 120.425 120.200 0.064 0.000 2.418 223 E HA 0.175 4.525 4.350 0.000 0.000 0.261 223 E C -0.090 176.533 176.600 0.039 0.000 1.070 223 E CA -0.206 56.233 56.400 0.065 0.000 0.931 223 E CB 1.079 30.843 29.700 0.108 0.000 0.954 223 E HN 0.267 nan 8.360 nan 0.000 0.439 224 L N 2.024 123.265 121.223 0.031 0.000 2.289 224 L HA 0.066 4.406 4.340 0.000 0.000 0.285 224 L C 1.463 178.340 176.870 0.012 0.000 1.049 224 L CA -0.189 54.661 54.840 0.017 0.000 0.804 224 L CB 1.413 43.480 42.059 0.014 0.000 1.195 224 L HN 0.614 nan 8.230 nan 0.000 0.428 225 S N 2.741 118.443 115.700 0.002 0.000 2.453 225 S HA -0.018 4.452 4.470 0.000 0.000 0.231 225 S C 0.317 174.909 174.600 -0.013 0.000 1.005 225 S CA 0.163 58.358 58.200 -0.007 0.000 0.949 225 S CB -0.060 63.131 63.200 -0.016 0.000 0.774 225 S HN 0.395 nan 8.310 nan 0.000 0.510 226 L N 2.226 123.442 121.223 -0.012 0.000 2.298 226 L HA 0.633 4.973 4.340 0.000 0.000 0.284 226 L C -1.143 175.713 176.870 -0.024 0.000 1.013 226 L CA -0.558 54.270 54.840 -0.021 0.000 0.824 226 L CB 1.776 43.822 42.059 -0.021 0.000 1.221 226 L HN 0.022 nan 8.230 nan 0.000 0.418 227 V N 3.418 123.310 119.914 -0.037 0.000 2.555 227 V HA 0.479 4.599 4.120 0.000 0.000 0.302 227 V C -0.015 176.033 176.094 -0.077 0.000 1.038 227 V CA -0.611 61.659 62.300 -0.050 0.000 0.887 227 V CB 2.099 33.890 31.823 -0.054 0.000 0.991 227 V HN 0.760 nan 8.190 nan 0.000 0.434 228 T N 6.227 120.731 114.554 -0.082 0.000 2.727 228 T HA 0.385 4.735 4.350 0.000 0.000 0.298 228 T C 1.208 175.789 174.700 -0.197 0.000 0.942 228 T CA -0.180 61.858 62.100 -0.104 0.000 0.997 228 T CB 0.718 69.547 68.868 -0.065 0.000 0.917 228 T HN 0.418 nan 8.240 nan 0.000 0.487 229 L N 2.357 123.392 121.223 -0.314 0.000 2.049 229 L HA 0.251 4.591 4.340 0.000 0.000 0.203 229 L C -0.108 176.146 176.870 -1.026 0.000 1.074 229 L CA 1.182 55.569 54.840 -0.755 0.000 0.749 229 L CB 0.014 41.504 42.059 -0.948 0.000 0.907 229 L HN 0.530 nan 8.230 nan 0.000 0.439 230 F N -1.083 118.860 119.950 -0.011 0.000 2.619 230 F HA 0.501 5.028 4.527 0.000 0.000 0.308 230 F C -0.265 175.503 175.800 -0.054 0.000 1.097 230 F CA -1.034 56.951 58.000 -0.024 0.000 0.953 230 F CB 1.469 40.454 39.000 -0.025 0.000 1.287 230 F HN -0.146 nan 8.300 nan 0.000 0.446 231 R N 0.902 121.463 120.500 0.103 0.000 2.574 231 R HA 0.799 5.139 4.340 0.000 0.000 0.288 231 R C -1.983 174.252 176.300 -0.109 0.000 1.004 231 R CA -0.508 55.568 56.100 -0.040 0.000 0.895 231 R CB 1.396 31.666 30.300 -0.050 0.000 1.191 231 R HN 0.803 nan 8.270 nan 0.000 0.444 232 c N 4.748 123.167 118.600 -0.301 0.000 2.358 232 c HA 0.789 5.359 4.570 0.000 0.000 0.342 232 c C -0.081 173.833 174.090 -0.294 0.000 1.234 232 c CA -0.501 55.643 56.329 -0.309 0.000 1.969 232 c CB 0.326 42.523 42.510 -0.521 0.000 2.346 232 c HN 0.914 nan 8.230 nan 0.000 0.525 233 I N 5.006 125.461 120.570 -0.192 0.000 2.710 233 I HA 0.402 4.572 4.170 0.000 0.000 0.290 233 I C -1.753 174.260 176.117 -0.174 0.000 1.318 233 I CA -0.146 61.023 61.300 -0.218 0.000 1.045 233 I CB 1.755 39.641 38.000 -0.191 0.000 1.307 233 I HN 0.574 nan 8.210 nan 0.000 0.424 234 Q N 5.597 125.260 119.800 -0.228 0.000 2.347 234 Q HA 0.439 4.779 4.340 0.000 0.000 0.271 234 Q C -1.276 174.606 176.000 -0.198 0.000 1.064 234 Q CA -0.866 54.841 55.803 -0.160 0.000 0.800 234 Q CB 2.654 31.337 28.738 -0.090 0.000 1.304 234 Q HN 0.610 nan 8.270 nan 0.000 0.438 235 N N 2.323 120.942 118.700 -0.135 0.000 2.513 235 N HA 0.270 5.010 4.740 0.000 0.000 0.268 235 N C -0.286 175.175 175.510 -0.081 0.000 1.180 235 N CA 0.235 53.209 53.050 -0.126 0.000 0.948 235 N CB 0.701 39.153 38.487 -0.057 0.000 1.083 235 N HN 0.391 nan 8.380 nan 0.000 0.455 236 M N 2.396 121.949 119.600 -0.077 0.000 2.578 236 M HA 0.509 4.989 4.480 0.000 0.000 0.321 236 M C -1.966 174.337 176.300 0.006 0.000 1.182 236 M CA -1.952 53.331 55.300 -0.029 0.000 0.965 236 M CB 1.045 33.624 32.600 -0.034 0.000 1.694 236 M HN 0.302 nan 8.290 nan 0.000 0.461 237 P HA 0.380 nan 4.420 nan 0.000 0.297 237 P C -0.435 176.882 177.300 0.028 0.000 1.307 237 P CA -0.255 62.859 63.100 0.024 0.000 0.773 237 P CB 1.358 33.071 31.700 0.022 0.000 1.265 238 E N -1.206 119.010 120.200 0.026 0.000 2.472 238 E HA 0.077 4.427 4.350 0.000 0.000 0.196 238 E C -0.171 176.442 176.600 0.022 0.000 1.033 238 E CA 0.431 56.846 56.400 0.026 0.000 0.886 238 E CB 0.255 29.969 29.700 0.023 0.000 0.944 238 E HN 0.514 nan 8.360 nan 0.000 0.492 239 T N -1.082 113.485 114.554 0.021 0.000 2.881 239 T HA 0.457 4.807 4.350 0.000 0.000 0.291 239 T C 0.065 174.778 174.700 0.021 0.000 0.990 239 T CA -0.824 61.288 62.100 0.019 0.000 0.976 239 T CB 1.169 70.047 68.868 0.017 0.000 0.970 239 T HN 0.100 nan 8.240 nan 0.000 0.438 240 L N 0.598 121.834 121.223 0.022 0.000 3.550 240 L HA -0.095 4.245 4.340 0.000 0.000 0.523 240 L C -2.433 174.454 176.870 0.029 0.000 1.312 240 L CA -0.600 54.255 54.840 0.024 0.000 0.864 240 L CB -1.497 40.575 42.059 0.021 0.000 1.592 240 L HN 0.518 nan 8.230 nan 0.000 0.859 241 P HA 0.222 nan 4.420 nan 0.000 0.271 241 P C -0.420 176.911 177.300 0.051 0.000 1.226 241 P CA 0.174 63.299 63.100 0.042 0.000 0.765 241 P CB 0.573 32.301 31.700 0.046 0.000 0.835 242 N N 2.236 120.970 118.700 0.056 0.000 2.751 242 N HA 0.207 4.947 4.740 0.000 0.000 0.234 242 N C -1.334 174.220 175.510 0.073 0.000 1.403 242 N CA -0.468 52.618 53.050 0.061 0.000 0.747 242 N CB 0.232 38.746 38.487 0.045 0.000 1.326 242 N HN 0.192 nan 8.380 nan 0.000 0.532 243 N N 0.498 119.263 118.700 0.108 0.000 2.354 243 N HA 0.358 5.098 4.740 0.000 0.000 0.287 243 N C -0.615 175.003 175.510 0.180 0.000 1.016 243 N CA -0.361 52.763 53.050 0.123 0.000 0.871 243 N CB 1.708 40.258 38.487 0.106 0.000 1.299 243 N HN 0.411 nan 8.380 nan 0.000 0.482 244 S N 0.307 116.093 115.700 0.143 0.000 2.672 244 S HA 0.594 5.064 4.470 0.000 0.000 0.276 244 S C -0.180 174.546 174.600 0.209 0.000 1.207 244 S CA -0.561 57.728 58.200 0.148 0.000 1.002 244 S CB 1.438 64.705 63.200 0.112 0.000 0.998 244 S HN 0.557 nan 8.310 nan 0.000 0.542 245 c N 2.324 121.076 118.600 0.253 0.000 2.505 245 c HA 0.654 5.224 4.570 0.000 0.000 0.342 245 c C -1.478 172.807 174.090 0.324 0.000 1.121 245 c CA -0.575 55.926 56.329 0.288 0.000 1.306 245 c CB -0.057 42.678 42.510 0.374 0.000 1.897 245 c HN 0.911 nan 8.230 nan 0.000 0.446 246 Y N 3.715 124.093 120.300 0.129 0.000 2.429 246 Y HA 0.782 5.332 4.550 0.000 0.000 0.342 246 Y C -0.161 175.796 175.900 0.095 0.000 1.004 246 Y CA -0.085 58.088 58.100 0.122 0.000 1.075 246 Y CB 1.779 40.310 38.460 0.118 0.000 1.214 246 Y HN 0.634 nan 8.280 nan 0.000 0.455 247 S N 3.472 119.009 115.700 -0.271 0.000 2.535 247 S HA 0.903 5.373 4.470 0.000 0.000 0.272 247 S C -1.857 172.452 174.600 -0.485 0.000 1.149 247 S CA 0.037 58.136 58.200 -0.169 0.000 0.888 247 S CB 0.795 63.953 63.200 -0.070 0.000 1.110 247 S HN 1.313 nan 8.310 nan 0.000 0.463 248 A N 2.101 124.667 122.820 -0.423 0.000 2.604 248 A HA 0.978 5.298 4.320 0.000 0.000 0.295 248 A C -0.130 176.933 177.584 -0.869 0.000 1.067 248 A CA -0.116 51.510 52.037 -0.686 0.000 0.683 248 A CB 1.114 19.858 19.000 -0.427 0.000 1.281 248 A HN 1.624 nan 8.150 nan 0.000 0.407 249 G N -0.441 107.585 108.800 -1.290 0.000 2.606 249 G HA2 0.590 4.550 3.960 0.000 0.000 0.300 249 G HA3 0.590 4.550 3.960 0.000 0.000 0.300 249 G C -1.537 173.316 174.900 -0.078 0.000 1.360 249 G CA -0.583 44.092 45.100 -0.708 0.000 0.783 249 G HN 0.781 nan 8.290 nan 0.000 0.484 250 I N 0.653 121.432 120.570 0.347 0.000 2.460 250 I HA 0.674 4.844 4.170 0.000 0.000 0.298 250 I C 0.339 176.741 176.117 0.474 0.000 0.989 250 I CA -0.699 60.854 61.300 0.422 0.000 1.173 250 I CB 1.877 40.084 38.000 0.346 0.000 1.338 250 I HN 0.736 nan 8.210 nan 0.000 0.456 251 A N 4.760 127.842 122.820 0.437 0.000 2.572 251 A HA 0.680 5.000 4.320 0.000 0.000 0.295 251 A C -1.173 176.626 177.584 0.357 0.000 1.072 251 A CA -0.759 51.479 52.037 0.335 0.000 0.691 251 A CB 1.838 20.966 19.000 0.214 0.000 1.291 251 A HN 0.598 nan 8.150 nan 0.000 0.404 252 K N 1.425 121.971 120.400 0.244 0.000 2.248 252 K HA 0.675 4.995 4.320 0.000 0.000 0.281 252 K C -1.401 175.223 176.600 0.039 0.000 1.054 252 K CA 0.086 56.406 56.287 0.056 0.000 0.903 252 K CB 0.176 32.635 32.500 -0.067 0.000 1.077 252 K HN 0.556 nan 8.250 nan 0.000 0.474 253 L N 2.889 124.156 121.223 0.074 0.000 2.346 253 L HA 0.507 4.847 4.340 0.000 0.000 0.274 253 L C -0.314 176.548 176.870 -0.015 0.000 1.007 253 L CA -1.193 53.633 54.840 -0.024 0.000 0.818 253 L CB 2.010 43.935 42.059 -0.223 0.000 1.284 253 L HN 0.651 nan 8.230 nan 0.000 0.424 254 E N 1.246 121.402 120.200 -0.073 0.000 2.214 254 E HA 0.133 4.483 4.350 0.000 0.000 0.274 254 E C -0.633 175.896 176.600 -0.118 0.000 0.977 254 E CA -0.559 55.791 56.400 -0.085 0.000 0.827 254 E CB 1.390 31.013 29.700 -0.129 0.000 1.130 254 E HN 0.443 nan 8.360 nan 0.000 0.394 255 E N 2.247 122.394 120.200 -0.088 0.000 2.491 255 E HA 0.087 4.437 4.350 0.000 0.000 0.250 255 E C 0.231 176.746 176.600 -0.142 0.000 1.061 255 E CA 1.120 57.470 56.400 -0.083 0.000 0.942 255 E CB -0.321 29.354 29.700 -0.040 0.000 0.957 255 E HN 0.783 nan 8.360 nan 0.000 0.480 256 G N 4.285 113.006 108.800 -0.132 0.000 2.336 256 G HA2 -0.180 3.780 3.960 0.000 0.000 0.194 256 G HA3 -0.180 3.780 3.960 0.000 0.000 0.194 256 G C -0.138 174.677 174.900 -0.142 0.000 0.999 256 G CA -0.101 44.916 45.100 -0.137 0.000 0.669 256 G HN 0.604 nan 8.290 nan 0.000 0.482 257 D N 1.388 121.692 120.400 -0.159 0.000 2.357 257 D HA 0.526 5.166 4.640 0.000 0.000 0.242 257 D C 0.482 176.700 176.300 -0.136 0.000 1.153 257 D CA 0.464 54.378 54.000 -0.143 0.000 0.918 257 D CB 0.823 41.532 40.800 -0.151 0.000 1.181 257 D HN 0.540 nan 8.370 nan 0.000 0.435 258 E N 0.188 120.325 120.200 -0.105 0.000 2.293 258 E HA 0.479 4.829 4.350 0.000 0.000 0.270 258 E C -0.668 175.897 176.600 -0.059 0.000 0.879 258 E CA -0.695 55.652 56.400 -0.087 0.000 0.756 258 E CB 2.101 31.768 29.700 -0.055 0.000 1.208 258 E HN 0.180 nan 8.360 nan 0.000 0.428 259 L N 2.673 123.871 121.223 -0.043 0.000 2.325 259 L HA 0.445 4.785 4.340 0.000 0.000 0.278 259 L C -0.342 176.650 176.870 0.204 0.000 1.023 259 L CA -0.642 54.231 54.840 0.056 0.000 0.811 259 L CB 1.426 43.491 42.059 0.009 0.000 1.249 259 L HN 0.556 nan 8.230 nan 0.000 0.431 260 Q N 3.149 123.075 119.800 0.210 0.000 2.379 260 Q HA 0.625 4.965 4.340 0.000 0.000 0.278 260 Q C -1.589 174.367 176.000 -0.074 0.000 1.068 260 Q CA -0.871 55.043 55.803 0.185 0.000 0.816 260 Q CB 3.000 31.860 28.738 0.203 0.000 1.387 260 Q HN 0.599 nan 8.270 nan 0.000 0.413 261 L N 1.912 122.965 121.223 -0.283 0.000 2.280 261 L HA 0.878 5.218 4.340 0.000 0.000 0.287 261 L C -1.365 175.344 176.870 -0.268 0.000 1.023 261 L CA -0.519 54.050 54.840 -0.451 0.000 0.819 261 L CB 1.240 42.784 42.059 -0.858 0.000 1.212 261 L HN 0.922 nan 8.230 nan 0.000 0.420 262 A N 6.369 128.993 122.820 -0.328 0.000 2.343 262 A HA 0.685 5.005 4.320 0.000 0.000 0.316 262 A C -0.767 176.655 177.584 -0.271 0.000 1.104 262 A CA -0.570 51.093 52.037 -0.624 0.000 0.768 262 A CB 1.052 19.556 19.000 -0.826 0.000 1.213 262 A HN 0.715 nan 8.150 nan 0.000 0.456 263 I N 4.193 124.614 120.570 -0.247 0.000 2.307 263 I HA 0.266 4.436 4.170 0.000 0.000 0.287 263 I C -1.883 174.270 176.117 0.059 0.000 1.054 263 I CA -1.918 59.382 61.300 -0.001 0.000 1.218 263 I CB 1.750 39.782 38.000 0.052 0.000 1.398 263 I HN 0.437 nan 8.210 nan 0.000 0.475 264 P HA 0.113 nan 4.420 nan 0.000 0.231 264 P C -0.591 176.631 177.300 -0.130 0.000 1.756 264 P CA 0.140 63.225 63.100 -0.025 0.000 0.990 264 P CB -0.091 31.619 31.700 0.016 0.000 1.973 265 R N 0.831 121.277 120.500 -0.090 0.000 2.561 265 R HA 0.277 4.617 4.340 0.000 0.000 0.266 265 R C -0.422 175.854 176.300 -0.040 0.000 1.091 265 R CA -0.744 55.315 56.100 -0.068 0.000 0.927 265 R CB 1.769 32.048 30.300 -0.035 0.000 1.240 265 R HN 0.246 nan 8.270 nan 0.000 0.449 266 E N 2.165 122.341 120.200 -0.039 0.000 2.344 266 E HA -0.001 4.349 4.350 0.000 0.000 0.270 266 E C -0.024 176.579 176.600 0.005 0.000 1.021 266 E CA -0.062 56.330 56.400 -0.012 0.000 0.887 266 E CB 0.436 30.126 29.700 -0.017 0.000 0.997 266 E HN 0.390 nan 8.360 nan 0.000 0.429 267 N N 1.565 120.276 118.700 0.018 0.000 2.688 267 N HA -0.219 4.521 4.740 0.000 0.000 0.258 267 N C -1.137 174.384 175.510 0.017 0.000 1.016 267 N CA 0.541 53.601 53.050 0.017 0.000 0.747 267 N CB -0.569 37.925 38.487 0.012 0.000 0.895 267 N HN 0.561 nan 8.380 nan 0.000 0.543 268 A N 1.372 124.206 122.820 0.023 0.000 2.498 268 A HA 0.121 4.441 4.320 0.000 0.000 0.239 268 A C 0.675 178.279 177.584 0.033 0.000 1.068 268 A CA 0.259 52.322 52.037 0.044 0.000 0.766 268 A CB 0.385 19.428 19.000 0.072 0.000 1.003 268 A HN 0.345 nan 8.150 nan 0.000 0.497 269 Q N 1.643 121.477 119.800 0.056 0.000 2.456 269 Q HA 0.422 4.762 4.340 0.000 0.000 0.234 269 Q C -0.179 175.839 176.000 0.028 0.000 1.061 269 Q CA 0.172 55.995 55.803 0.034 0.000 0.896 269 Q CB 0.426 29.188 28.738 0.039 0.000 1.233 269 Q HN 0.724 nan 8.270 nan 0.000 0.506 270 I N -2.367 118.179 120.570 -0.041 0.000 3.170 270 I HA 0.691 4.861 4.170 0.000 0.000 0.312 270 I C -0.109 175.943 176.117 -0.108 0.000 1.085 270 I CA -1.139 60.083 61.300 -0.129 0.000 0.999 270 I CB 2.138 39.984 38.000 -0.256 0.000 1.233 270 I HN 0.124 nan 8.210 nan 0.000 0.467 271 S N 1.353 116.975 115.700 -0.130 0.000 2.525 271 S HA 0.576 5.046 4.470 0.000 0.000 0.290 271 S C 0.006 174.554 174.600 -0.088 0.000 1.152 271 S CA -0.786 57.367 58.200 -0.078 0.000 1.072 271 S CB 0.920 64.092 63.200 -0.048 0.000 1.027 271 S HN 0.621 nan 8.310 nan 0.000 0.500 272 L N 3.209 124.398 121.223 -0.056 0.000 2.928 272 L HA 0.361 4.702 4.340 0.000 0.000 0.246 272 L C -0.364 176.509 176.870 0.006 0.000 1.239 272 L CA -0.261 54.547 54.840 -0.053 0.000 1.035 272 L CB 0.034 42.052 42.059 -0.068 0.000 1.360 272 L HN 0.525 nan 8.230 nan 0.000 0.529 273 D N 0.668 121.085 120.400 0.029 0.000 2.308 273 D HA 0.114 4.754 4.640 0.000 0.000 0.251 273 D C 1.236 177.611 176.300 0.126 0.000 1.127 273 D CA 0.103 54.143 54.000 0.067 0.000 0.876 273 D CB 2.303 43.140 40.800 0.062 0.000 1.176 273 D HN 0.173 nan 8.370 nan 0.000 0.446 274 G N 1.701 110.587 108.800 0.145 0.000 2.586 274 G HA2 -0.212 3.749 3.960 0.000 0.000 0.215 274 G HA3 -0.212 3.749 3.960 0.000 0.000 0.215 274 G C 0.827 175.882 174.900 0.259 0.000 1.128 274 G CA 0.304 45.532 45.100 0.214 0.000 0.774 274 G HN 0.502 nan 8.290 nan 0.000 0.543 275 D N -0.764 119.764 120.400 0.214 0.000 2.369 275 D HA 0.093 4.733 4.640 0.000 0.000 0.211 275 D C 1.426 177.931 176.300 0.342 0.000 1.077 275 D CA -0.083 54.047 54.000 0.216 0.000 0.842 275 D CB 0.417 41.291 40.800 0.123 0.000 0.947 275 D HN 0.168 nan 8.370 nan 0.000 0.509 276 V N -0.632 119.486 119.914 0.339 0.000 3.408 276 V HA 0.187 4.307 4.120 0.000 0.000 0.263 276 V C -0.265 175.901 176.094 0.120 0.000 1.503 276 V CA 0.742 63.194 62.300 0.254 0.000 1.046 276 V CB 0.988 32.886 31.823 0.124 0.000 0.851 276 V HN 0.126 nan 8.190 nan 0.000 0.435 277 T N 2.996 117.653 114.554 0.173 0.000 2.963 277 T HA 0.612 4.962 4.350 0.000 0.000 0.328 277 T C -0.980 173.915 174.700 0.325 0.000 1.048 277 T CA -0.181 61.939 62.100 0.033 0.000 1.033 277 T CB 0.498 69.348 68.868 -0.029 0.000 1.010 277 T HN 0.327 nan 8.240 nan 0.000 0.469 278 F N 1.135 121.253 119.950 0.279 0.000 2.664 278 F HA 0.933 5.460 4.527 0.000 0.000 0.317 278 F C -1.727 174.069 175.800 -0.007 0.000 1.108 278 F CA -2.027 56.100 58.000 0.211 0.000 0.957 278 F CB 1.403 40.517 39.000 0.191 0.000 1.365 278 F HN 0.333 nan 8.300 nan 0.000 0.475 279 F N 0.669 120.395 119.950 -0.374 0.000 2.605 279 F HA 0.814 5.341 4.527 0.000 0.000 0.320 279 F C -0.794 174.578 175.800 -0.713 0.000 1.159 279 F CA -1.074 56.504 58.000 -0.703 0.000 0.999 279 F CB 1.784 40.038 39.000 -1.243 0.000 1.258 279 F HN 0.998 nan 8.300 nan 0.000 0.464 280 G N 2.485 110.537 108.800 -1.247 0.000 2.660 280 G HA2 0.843 4.803 3.960 0.000 0.000 0.290 280 G HA3 0.843 4.803 3.960 0.000 0.000 0.290 280 G C -2.374 171.824 174.900 -1.170 0.000 1.432 280 G CA -0.382 43.962 45.100 -1.259 0.000 0.807 280 G HN 1.162 nan 8.290 nan 0.000 0.485 281 A N -0.500 121.999 122.820 -0.534 0.000 2.475 281 A HA 0.844 5.164 4.320 0.000 0.000 0.301 281 A C -1.681 176.009 177.584 0.177 0.000 1.059 281 A CA -0.627 51.322 52.037 -0.147 0.000 0.710 281 A CB 2.095 20.958 19.000 -0.229 0.000 1.288 281 A HN 1.764 nan 8.150 nan 0.000 0.408 282 L N 0.860 122.313 121.223 0.384 0.000 2.385 282 L HA 0.646 4.986 4.340 0.000 0.000 0.273 282 L C -0.327 176.725 176.870 0.304 0.000 0.990 282 L CA -0.367 54.689 54.840 0.359 0.000 0.821 282 L CB 1.803 44.107 42.059 0.409 0.000 1.279 282 L HN 0.700 nan 8.230 nan 0.000 0.412 283 K N 5.148 125.608 120.400 0.100 0.000 2.276 283 K HA 0.498 4.818 4.320 0.000 0.000 0.285 283 K C -0.994 175.497 176.600 -0.181 0.000 1.062 283 K CA -0.478 55.603 56.287 -0.344 0.000 0.918 283 K CB 0.557 32.773 32.500 -0.474 0.000 1.055 283 K HN 0.748 nan 8.250 nan 0.000 0.477 284 L N 5.152 126.271 121.223 -0.172 0.000 2.436 284 L HA 0.220 4.560 4.340 0.000 0.000 0.265 284 L C 0.636 177.465 176.870 -0.069 0.000 1.168 284 L CA -0.650 54.158 54.840 -0.054 0.000 0.815 284 L CB 0.454 42.525 42.059 0.020 0.000 1.109 284 L HN 0.592 nan 8.230 nan 0.000 0.462 285 L N 0.000 121.201 121.223 -0.037 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 -0.026 0.000 0.813 285 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502