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_k 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 0.000 176.095 176.094 0.001 0.000 1.182 142 V CA 0.000 62.300 62.300 0.000 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 143 T N 3.522 118.079 114.554 0.005 0.000 2.900 143 T HA 0.488 4.838 4.350 0.000 0.000 0.295 143 T C -0.722 173.985 174.700 0.012 0.000 1.044 143 T CA -0.528 61.579 62.100 0.011 0.000 0.995 143 T CB 2.414 71.293 68.868 0.019 0.000 1.072 143 T HN 0.687 nan 8.240 nan 0.000 0.473 144 Q N 2.382 122.194 119.800 0.019 0.000 2.390 144 Q HA 0.232 4.572 4.340 0.000 0.000 0.249 144 Q C -0.692 175.342 176.000 0.058 0.000 0.996 144 Q CA -0.679 55.138 55.803 0.023 0.000 0.899 144 Q CB 0.626 29.380 28.738 0.026 0.000 1.216 144 Q HN 0.515 nan 8.270 nan 0.000 0.465 145 D N 1.728 122.160 120.400 0.053 0.000 2.357 145 D HA 0.251 4.891 4.640 0.000 0.000 0.242 145 D C -0.115 176.262 176.300 0.127 0.000 1.153 145 D CA 0.046 54.099 54.000 0.089 0.000 0.918 145 D CB 0.813 41.662 40.800 0.081 0.000 1.181 145 D HN 0.606 nan 8.370 nan 0.000 0.435 146 C N -0.108 119.272 119.300 0.134 0.000 3.289 146 C HA 0.752 5.212 4.460 0.000 0.000 0.354 146 C C -1.206 173.729 174.990 -0.091 0.000 1.201 146 C CA -1.175 57.911 59.018 0.113 0.000 1.199 146 C CB 0.065 27.942 27.740 0.228 0.000 1.511 146 C HN 0.684 nan 8.230 nan 0.000 0.506 147 L N 1.406 122.473 121.223 -0.260 0.000 2.445 147 L HA 0.792 5.132 4.340 0.000 0.000 0.262 147 L C -0.948 175.547 176.870 -0.625 0.000 0.974 147 L CA -0.063 54.452 54.840 -0.542 0.000 0.822 147 L CB 1.997 43.843 42.059 -0.355 0.000 1.339 147 L HN 1.036 nan 8.230 nan 0.000 0.409 148 Q N 3.808 123.118 119.800 -0.817 0.000 2.372 148 Q HA 0.705 5.045 4.340 0.000 0.000 0.273 148 Q C -2.086 173.716 176.000 -0.331 0.000 1.078 148 Q CA -0.721 54.790 55.803 -0.486 0.000 0.806 148 Q CB 2.402 30.995 28.738 -0.242 0.000 1.332 148 Q HN 0.729 nan 8.270 nan 0.000 0.435 149 L N 4.331 125.386 121.223 -0.280 0.000 2.354 149 L HA 0.701 5.041 4.340 0.000 0.000 0.264 149 L C -0.458 176.460 176.870 0.080 0.000 1.008 149 L CA -1.061 53.688 54.840 -0.152 0.000 0.819 149 L CB 2.024 43.840 42.059 -0.406 0.000 1.339 149 L HN 0.677 nan 8.230 nan 0.000 0.420 150 I N -0.911 119.856 120.570 0.329 0.000 2.828 150 I HA 0.819 4.989 4.170 0.000 0.000 0.302 150 I C 0.001 176.461 176.117 0.571 0.000 1.101 150 I CA -1.010 60.578 61.300 0.481 0.000 1.031 150 I CB 2.075 40.261 38.000 0.310 0.000 1.231 150 I HN 0.621 nan 8.210 nan 0.000 0.427 151 A N 2.469 125.557 122.820 0.448 0.000 2.540 151 A HA 0.103 4.423 4.320 0.000 0.000 0.239 151 A C -0.270 177.363 177.584 0.082 0.000 1.061 151 A CA 0.288 52.389 52.037 0.106 0.000 0.758 151 A CB -0.140 18.846 19.000 -0.023 0.000 0.991 151 A HN 0.803 nan 8.150 nan 0.000 0.502 152 D N 1.732 122.134 120.400 0.003 0.000 2.467 152 D HA 0.289 4.929 4.640 0.000 0.000 0.220 152 D C 1.223 177.512 176.300 -0.018 0.000 1.103 152 D CA 0.340 54.350 54.000 0.017 0.000 0.886 152 D CB 0.315 41.126 40.800 0.019 0.000 1.025 152 D HN 0.384 nan 8.370 nan 0.000 0.514 153 S N 2.637 118.336 115.700 -0.001 0.000 2.537 153 S HA -0.120 4.350 4.470 0.000 0.000 0.240 153 S C 1.127 175.721 174.600 -0.010 0.000 0.981 153 S CA 0.409 58.602 58.200 -0.011 0.000 0.948 153 S CB 0.002 63.205 63.200 0.005 0.000 0.759 153 S HN 0.464 nan 8.310 nan 0.000 0.531 154 E N 1.072 121.269 120.200 -0.005 0.000 2.479 154 E HA 0.188 4.538 4.350 0.000 0.000 0.193 154 E C -0.124 176.469 176.600 -0.011 0.000 1.049 154 E CA 0.261 56.659 56.400 -0.003 0.000 0.870 154 E CB 0.395 30.099 29.700 0.006 0.000 0.944 154 E HN 0.443 nan 8.360 nan 0.000 0.492 155 T N 2.121 116.661 114.554 -0.023 0.000 2.907 155 T HA 0.402 4.752 4.350 0.000 0.000 0.292 155 T C -2.589 172.085 174.700 -0.043 0.000 1.043 155 T CA -1.344 60.738 62.100 -0.030 0.000 1.003 155 T CB 2.676 71.523 68.868 -0.035 0.000 1.084 155 T HN -0.065 nan 8.240 nan 0.000 0.483 156 P HA 0.273 nan 4.420 nan 0.000 0.284 156 P C -0.177 177.092 177.300 -0.053 0.000 1.258 156 P CA -0.470 62.606 63.100 -0.040 0.000 0.824 156 P CB 0.314 31.999 31.700 -0.026 0.000 1.038 157 T N -0.222 114.298 114.554 -0.056 0.000 2.946 157 T HA 0.180 4.530 4.350 0.000 0.000 0.311 157 T C 0.697 175.384 174.700 -0.022 0.000 1.063 157 T CA -0.329 61.735 62.100 -0.061 0.000 1.139 157 T CB -0.270 68.566 68.868 -0.053 0.000 0.994 157 T HN 0.213 nan 8.240 nan 0.000 0.547 158 I N 2.875 123.445 120.570 0.001 0.000 2.371 158 I HA 0.169 4.339 4.170 0.000 0.000 0.290 158 I C 0.540 176.725 176.117 0.114 0.000 1.028 158 I CA -0.659 60.662 61.300 0.036 0.000 1.345 158 I CB 0.905 38.915 38.000 0.016 0.000 1.407 158 I HN 0.531 nan 8.210 nan 0.000 0.501 159 Q N 6.880 126.728 119.800 0.080 0.000 2.290 159 Q HA 0.386 4.726 4.340 0.000 0.000 0.259 159 Q C -0.593 175.476 176.000 0.116 0.000 0.941 159 Q CA -0.374 55.495 55.803 0.111 0.000 0.912 159 Q CB 2.154 30.929 28.738 0.061 0.000 1.244 159 Q HN 0.517 nan 8.270 nan 0.000 0.441 160 K N 0.868 121.389 120.400 0.202 0.000 3.309 160 K HA 0.279 4.599 4.320 0.000 0.000 0.187 160 K C -0.298 176.428 176.600 0.210 0.000 1.085 160 K CA -0.269 56.123 56.287 0.175 0.000 0.867 160 K CB 1.047 33.641 32.500 0.157 0.000 0.846 160 K HN 0.931 nan 8.250 nan 0.000 0.522 161 G N 1.004 109.884 108.800 0.134 0.000 2.912 161 G HA2 -0.287 3.673 3.960 0.000 0.000 0.246 161 G HA3 -0.287 3.673 3.960 0.000 0.000 0.246 161 G C 0.381 175.326 174.900 0.074 0.000 0.352 161 G CA 0.399 45.551 45.100 0.088 0.000 1.051 161 G HN 0.368 nan 8.290 nan 0.000 0.501 162 S N 0.230 115.910 115.700 -0.034 0.000 1.811 162 S HA -0.264 4.206 4.470 0.000 0.000 0.234 162 S C 0.805 175.214 174.600 -0.317 0.000 0.947 162 S CA 2.094 60.160 58.200 -0.223 0.000 1.485 162 S CB -1.247 61.733 63.200 -0.366 0.000 1.892 162 S HN 1.363 nan 8.310 nan 0.000 0.542 163 Y N 1.021 121.347 120.300 0.042 0.000 2.528 163 Y HA 0.642 5.192 4.550 0.000 0.000 0.335 163 Y C 0.524 176.434 175.900 0.017 0.000 1.093 163 Y CA -0.600 57.489 58.100 -0.018 0.000 1.134 163 Y CB 1.702 40.145 38.460 -0.029 0.000 1.253 163 Y HN -0.001 nan 8.280 nan 0.000 0.478 164 T N 2.909 117.496 114.554 0.055 0.000 2.879 164 T HA 0.500 4.850 4.350 0.000 0.000 0.290 164 T C -1.296 173.318 174.700 -0.143 0.000 0.993 164 T CA -0.680 61.449 62.100 0.048 0.000 0.975 164 T CB 0.269 69.144 68.868 0.011 0.000 0.981 164 T HN 0.205 nan 8.240 nan 0.000 0.439 165 F N 1.564 121.487 119.950 -0.044 0.000 2.450 165 F HA 0.570 5.097 4.527 0.000 0.000 0.332 165 F C 0.314 175.963 175.800 -0.251 0.000 1.093 165 F CA -1.166 56.764 58.000 -0.116 0.000 1.003 165 F CB 1.203 40.150 39.000 -0.089 0.000 1.151 165 F HN 0.189 nan 8.300 nan 0.000 0.474 166 V N 4.609 124.341 119.914 -0.303 0.000 2.583 166 V HA 0.243 4.363 4.120 0.000 0.000 0.287 166 V C -2.003 173.568 176.094 -0.871 0.000 1.051 166 V CA -1.602 60.284 62.300 -0.690 0.000 1.010 166 V CB 0.938 32.040 31.823 -1.201 0.000 0.988 166 V HN 0.488 nan 8.190 nan 0.000 0.478 167 P HA 0.140 nan 4.420 nan 0.000 0.284 167 P C -0.888 176.184 177.300 -0.380 0.000 1.343 167 P CA -0.358 62.519 63.100 -0.371 0.000 0.826 167 P CB 0.225 31.811 31.700 -0.191 0.000 0.956 168 W N 4.062 125.386 121.300 0.039 0.000 2.237 168 W HA 0.450 5.110 4.660 -0.000 0.000 0.335 168 W C 0.142 176.682 176.519 0.034 0.000 1.230 168 W CA -0.760 56.614 57.345 0.047 0.000 1.253 168 W CB 0.752 30.256 29.460 0.072 0.000 1.129 168 W HN 0.204 nan 8.180 nan 0.000 0.590 169 L N 3.681 125.122 121.223 0.362 0.000 2.410 169 L HA 0.464 4.804 4.340 0.000 0.000 0.270 169 L C -1.002 175.971 176.870 0.172 0.000 0.983 169 L CA -1.082 53.879 54.840 0.202 0.000 0.822 169 L CB 1.344 43.497 42.059 0.156 0.000 1.285 169 L HN 0.364 nan 8.230 nan 0.000 0.409 170 L N 3.354 124.638 121.223 0.102 0.000 2.534 170 L HA 0.196 4.537 4.340 0.000 0.000 0.271 170 L C 1.204 178.114 176.870 0.066 0.000 1.178 170 L CA 1.023 55.890 54.840 0.045 0.000 0.907 170 L CB 0.999 43.069 42.059 0.017 0.000 1.164 170 L HN 0.898 nan 8.230 nan 0.000 0.482 171 S N 5.176 120.907 115.700 0.052 0.000 2.371 171 S HA 0.194 4.664 4.470 0.000 0.000 0.221 171 S C 0.054 174.797 174.600 0.239 0.000 1.036 171 S CA 0.725 59.010 58.200 0.141 0.000 0.965 171 S CB -0.060 63.240 63.200 0.166 0.000 0.845 171 S HN 0.690 nan 8.310 nan 0.000 0.475 172 F N -0.255 119.702 119.950 0.012 0.000 2.725 172 F HA 0.596 5.123 4.527 0.000 0.000 0.311 172 F C -1.402 174.398 175.800 0.001 0.000 1.121 172 F CA -1.203 56.803 58.000 0.009 0.000 0.978 172 F CB 0.869 39.876 39.000 0.011 0.000 1.274 172 F HN -0.056 nan 8.300 nan 0.000 0.440 173 K N 3.885 124.310 120.400 0.042 0.000 2.507 173 K HA 0.578 4.898 4.320 0.000 0.000 0.252 173 K C -1.709 174.982 176.600 0.152 0.000 0.943 173 K CA -0.752 55.496 56.287 -0.065 0.000 0.808 173 K CB 1.952 34.422 32.500 -0.051 0.000 1.142 173 K HN 1.020 nan 8.250 nan 0.000 0.426 174 R N 3.044 123.647 120.500 0.172 0.000 2.534 174 R HA 0.517 4.857 4.340 0.000 0.000 0.301 174 R C -0.354 176.014 176.300 0.114 0.000 0.961 174 R CA 0.480 56.705 56.100 0.207 0.000 0.871 174 R CB 1.516 32.012 30.300 0.327 0.000 1.170 174 R HN 0.952 nan 8.270 nan 0.000 0.446 175 G N 1.385 110.235 108.800 0.084 0.000 2.681 175 G HA2 -0.295 3.666 3.960 0.000 0.000 0.220 175 G HA3 -0.295 3.666 3.960 0.000 0.000 0.220 175 G C 0.056 174.983 174.900 0.045 0.000 1.353 175 G CA 0.011 45.147 45.100 0.060 0.000 0.872 175 G HN 0.761 nan 8.290 nan 0.000 0.557 176 S N -1.662 114.063 115.700 0.042 0.000 2.666 176 S HA 0.592 5.062 4.470 0.000 0.000 0.239 176 S C 2.012 176.636 174.600 0.040 0.000 1.031 176 S CA 1.085 59.305 58.200 0.033 0.000 1.015 176 S CB 0.888 64.104 63.200 0.027 0.000 0.981 176 S HN 2.115 nan 8.310 nan 0.000 0.547 177 A N 1.492 124.353 122.820 0.068 0.000 2.016 177 A HA 0.480 4.800 4.320 0.000 0.000 0.217 177 A C 0.732 178.373 177.584 0.096 0.000 1.162 177 A CA 0.552 52.658 52.037 0.115 0.000 0.662 177 A CB -0.242 18.871 19.000 0.189 0.000 0.812 177 A HN 0.545 nan 8.150 nan 0.000 0.450 178 L N -0.971 120.279 121.223 0.045 0.000 2.354 178 L HA 0.631 4.971 4.340 0.000 0.000 0.269 178 L C -0.460 176.368 176.870 -0.070 0.000 1.005 178 L CA -0.540 54.275 54.840 -0.042 0.000 0.819 178 L CB 2.155 44.172 42.059 -0.070 0.000 1.311 178 L HN 0.198 nan 8.230 nan 0.000 0.423 179 E N 0.567 120.707 120.200 -0.100 0.000 2.413 179 E HA 0.265 4.615 4.350 0.000 0.000 0.277 179 E C -1.623 174.914 176.600 -0.105 0.000 0.958 179 E CA -0.765 55.584 56.400 -0.085 0.000 0.779 179 E CB 2.944 32.611 29.700 -0.057 0.000 1.278 179 E HN 0.459 nan 8.360 nan 0.000 0.456 180 E N 2.304 122.455 120.200 -0.082 0.000 2.197 180 E HA 0.232 4.582 4.350 0.000 0.000 0.281 180 E C -1.273 175.306 176.600 -0.035 0.000 0.995 180 E CA -0.318 56.042 56.400 -0.067 0.000 0.808 180 E CB 1.161 30.834 29.700 -0.045 0.000 1.093 180 E HN 0.285 nan 8.360 nan 0.000 0.394 181 K N 4.404 124.789 120.400 -0.025 0.000 2.637 181 K HA 0.101 4.421 4.320 0.000 0.000 0.248 181 K C -1.045 175.554 176.600 -0.001 0.000 0.971 181 K CA -0.279 55.998 56.287 -0.017 0.000 0.858 181 K CB 0.751 33.232 32.500 -0.032 0.000 1.170 181 K HN 0.656 nan 8.250 nan 0.000 0.443 182 E N 3.220 123.423 120.200 0.005 0.000 2.228 182 E HA -0.351 3.999 4.350 0.000 0.000 0.213 182 E C -0.466 176.152 176.600 0.031 0.000 1.282 182 E CA 0.721 57.123 56.400 0.004 0.000 0.707 182 E CB -1.114 28.573 29.700 -0.021 0.000 1.150 182 E HN 0.901 nan 8.360 nan 0.000 0.362 183 N N -0.662 118.090 118.700 0.086 0.000 2.741 183 N HA -0.208 4.532 4.740 0.000 0.000 0.251 183 N C -0.727 174.944 175.510 0.268 0.000 1.112 183 N CA 1.784 54.955 53.050 0.202 0.000 0.750 183 N CB -0.174 38.402 38.487 0.149 0.000 1.119 183 N HN 0.354 nan 8.380 nan 0.000 0.561 184 K N 0.048 120.532 120.400 0.139 0.000 2.480 184 K HA 0.570 4.890 4.320 0.000 0.000 0.258 184 K C -0.279 176.323 176.600 0.004 0.000 0.990 184 K CA -0.685 55.673 56.287 0.120 0.000 0.857 184 K CB 1.677 34.218 32.500 0.067 0.000 1.384 184 K HN -0.006 nan 8.250 nan 0.000 0.446 185 I N 2.613 123.148 120.570 -0.058 0.000 2.315 185 I HA 0.181 4.351 4.170 0.000 0.000 0.291 185 I C -0.782 175.234 176.117 -0.168 0.000 1.006 185 I CA -0.837 60.344 61.300 -0.199 0.000 1.265 185 I CB 0.931 38.690 38.000 -0.402 0.000 1.387 185 I HN 0.252 nan 8.210 nan 0.000 0.475 186 L N 8.592 129.724 121.223 -0.153 0.000 2.282 186 L HA 0.454 4.794 4.340 0.000 0.000 0.288 186 L C -0.384 176.386 176.870 -0.166 0.000 1.033 186 L CA -0.269 54.489 54.840 -0.137 0.000 0.807 186 L CB 1.514 43.517 42.059 -0.093 0.000 1.209 186 L HN 0.263 nan 8.230 nan 0.000 0.423 187 V N 6.314 126.112 119.914 -0.193 0.000 2.530 187 V HA 0.329 4.449 4.120 0.000 0.000 0.282 187 V C 0.759 176.794 176.094 -0.098 0.000 1.048 187 V CA -0.389 61.788 62.300 -0.206 0.000 0.997 187 V CB 1.001 32.653 31.823 -0.286 0.000 0.987 187 V HN 0.771 nan 8.190 nan 0.000 0.477 188 K N 2.805 123.184 120.400 -0.034 0.000 2.402 188 K HA 0.378 4.698 4.320 0.000 0.000 0.204 188 K C -0.014 176.604 176.600 0.030 0.000 1.056 188 K CA 0.093 56.376 56.287 -0.007 0.000 1.069 188 K CB 1.198 33.697 32.500 -0.002 0.000 0.888 188 K HN 0.701 nan 8.250 nan 0.000 0.546 189 E N 0.893 121.142 120.200 0.082 0.000 2.287 189 E HA 0.173 4.523 4.350 0.000 0.000 0.274 189 E C -1.249 175.446 176.600 0.157 0.000 0.896 189 E CA -0.238 56.222 56.400 0.100 0.000 0.788 189 E CB 1.883 31.645 29.700 0.103 0.000 1.244 189 E HN -0.144 nan 8.360 nan 0.000 0.408 190 T N 1.560 116.164 114.554 0.084 0.000 2.946 190 T HA 0.456 4.806 4.350 0.000 0.000 0.311 190 T C 0.336 175.081 174.700 0.074 0.000 1.063 190 T CA 0.526 62.673 62.100 0.079 0.000 1.139 190 T CB 0.791 69.669 68.868 0.017 0.000 0.994 190 T HN 0.714 nan 8.240 nan 0.000 0.547 191 G N 1.166 110.016 108.800 0.084 0.000 2.317 191 G HA2 0.370 4.330 3.960 0.000 0.000 0.293 191 G HA3 0.370 4.330 3.960 0.000 0.000 0.293 191 G C -2.239 172.566 174.900 -0.159 0.000 1.287 191 G CA -0.985 44.047 45.100 -0.114 0.000 0.850 191 G HN 0.484 nan 8.290 nan 0.000 0.515 192 Y N -0.062 120.177 120.300 -0.102 0.000 2.326 192 Y HA 0.722 5.272 4.550 0.000 0.000 0.337 192 Y C -0.122 175.687 175.900 -0.151 0.000 1.023 192 Y CA -0.271 57.837 58.100 0.013 0.000 1.143 192 Y CB 1.234 39.704 38.460 0.017 0.000 1.183 192 Y HN 0.361 nan 8.280 nan 0.000 0.485 193 F N 2.916 123.016 119.950 0.250 0.000 2.561 193 F HA 0.420 4.947 4.527 0.000 0.000 0.321 193 F C -0.792 175.181 175.800 0.290 0.000 1.065 193 F CA -1.482 56.648 58.000 0.216 0.000 0.934 193 F CB 1.289 40.358 39.000 0.114 0.000 1.215 193 F HN 0.260 nan 8.300 nan 0.000 0.471 194 F N 4.167 124.311 119.950 0.323 0.000 2.361 194 F HA 0.658 5.185 4.527 0.000 0.000 0.364 194 F C -0.858 175.112 175.800 0.284 0.000 1.117 194 F CA -1.036 57.116 58.000 0.253 0.000 1.071 194 F CB 0.167 39.279 39.000 0.187 0.000 1.188 194 F HN 0.236 nan 8.300 nan 0.000 0.464 195 I N 7.551 127.959 120.570 -0.271 0.000 2.460 195 I HA 0.383 4.553 4.170 0.000 0.000 0.298 195 I C -1.097 174.728 176.117 -0.486 0.000 0.989 195 I CA -1.074 60.071 61.300 -0.258 0.000 1.173 195 I CB 1.472 39.477 38.000 0.008 0.000 1.338 195 I HN 0.600 nan 8.210 nan 0.000 0.456 196 Y N 2.607 122.669 120.300 -0.396 0.000 2.544 196 Y HA 0.910 5.460 4.550 0.000 0.000 0.342 196 Y C -0.543 175.277 175.900 -0.133 0.000 1.062 196 Y CA -1.192 56.663 58.100 -0.409 0.000 1.023 196 Y CB 1.813 40.080 38.460 -0.322 0.000 1.308 196 Y HN 0.625 nan 8.280 nan 0.000 0.457 197 G N 1.840 110.512 108.800 -0.213 0.000 2.766 197 G HA2 0.488 4.448 3.960 0.000 0.000 0.297 197 G HA3 0.488 4.448 3.960 0.000 0.000 0.297 197 G C -2.572 172.123 174.900 -0.341 0.000 1.431 197 G CA -0.942 44.045 45.100 -0.188 0.000 1.042 197 G HN 0.887 nan 8.290 nan 0.000 0.542 198 Q N 0.803 120.266 119.800 -0.562 0.000 2.359 198 Q HA 0.742 5.082 4.340 0.000 0.000 0.274 198 Q C -1.764 173.946 176.000 -0.484 0.000 1.074 198 Q CA -0.736 54.792 55.803 -0.459 0.000 0.810 198 Q CB 2.943 31.375 28.738 -0.511 0.000 1.342 198 Q HN 0.477 nan 8.270 nan 0.000 0.427 199 V N 3.335 123.079 119.914 -0.283 0.000 2.841 199 V HA 0.437 4.557 4.120 0.000 0.000 0.310 199 V C -1.209 174.683 176.094 -0.337 0.000 1.090 199 V CA -0.907 61.156 62.300 -0.396 0.000 0.930 199 V CB 1.864 33.313 31.823 -0.622 0.000 1.014 199 V HN 0.772 nan 8.190 nan 0.000 0.425 200 L N 5.005 126.021 121.223 -0.345 0.000 2.262 200 L HA 0.573 4.913 4.340 0.000 0.000 0.288 200 L C -1.065 175.622 176.870 -0.305 0.000 1.035 200 L CA -0.043 54.682 54.840 -0.191 0.000 0.820 200 L CB 0.305 42.323 42.059 -0.068 0.000 1.204 200 L HN 0.539 nan 8.230 nan 0.000 0.424 201 Y N 2.538 122.844 120.300 0.011 0.000 2.313 201 Y HA 0.423 4.973 4.550 0.000 0.000 0.332 201 Y C 1.372 177.273 175.900 0.000 0.000 1.071 201 Y CA -0.005 58.095 58.100 -0.000 0.000 1.169 201 Y CB 1.464 39.922 38.460 -0.004 0.000 1.192 201 Y HN 0.673 nan 8.280 nan 0.000 0.487 202 T N -2.380 112.248 114.554 0.123 0.000 3.288 202 T HA 0.123 4.473 4.350 0.000 0.000 0.293 202 T C -0.359 174.385 174.700 0.074 0.000 1.008 202 T CA -0.553 61.593 62.100 0.075 0.000 0.929 202 T CB -0.149 68.740 68.868 0.035 0.000 1.152 202 T HN 0.516 nan 8.240 nan 0.000 0.517 203 D N 1.284 121.748 120.400 0.106 0.000 2.255 203 D HA 0.303 4.943 4.640 0.000 0.000 0.249 203 D C 0.735 177.063 176.300 0.046 0.000 1.078 203 D CA -0.371 53.673 54.000 0.073 0.000 0.896 203 D CB 1.986 42.840 40.800 0.089 0.000 1.194 203 D HN 0.035 nan 8.370 nan 0.000 0.429 204 K N 0.679 121.101 120.400 0.037 0.000 2.365 204 K HA 0.042 4.362 4.320 0.000 0.000 0.197 204 K C 0.345 176.969 176.600 0.040 0.000 1.042 204 K CA 0.241 56.548 56.287 0.034 0.000 0.987 204 K CB -0.035 32.484 32.500 0.031 0.000 0.779 204 K HN 0.352 nan 8.250 nan 0.000 0.484 205 T N 1.070 115.646 114.554 0.037 0.000 2.939 205 T HA -0.135 4.215 4.350 0.000 0.000 0.312 205 T C 0.922 175.663 174.700 0.067 0.000 1.064 205 T CA 0.624 62.764 62.100 0.066 0.000 1.136 205 T CB 0.146 69.031 68.868 0.029 0.000 1.035 205 T HN 0.406 nan 8.240 nan 0.000 0.538 206 Y N 1.460 121.737 120.300 -0.039 0.000 2.298 206 Y HA 0.151 4.701 4.550 0.000 0.000 0.287 206 Y C 0.639 176.505 175.900 -0.057 0.000 1.164 206 Y CA 0.523 58.599 58.100 -0.040 0.000 1.229 206 Y CB 0.072 38.510 38.460 -0.036 0.000 0.977 206 Y HN 0.606 nan 8.280 nan 0.000 0.538 207 A N 1.413 123.714 122.820 -0.865 0.000 2.437 207 A HA 0.653 4.973 4.320 0.000 0.000 0.293 207 A C -0.919 176.335 177.584 -0.550 0.000 1.038 207 A CA -0.937 50.621 52.037 -0.798 0.000 0.708 207 A CB 1.101 19.393 19.000 -1.179 0.000 1.251 207 A HN 0.205 nan 8.150 nan 0.000 0.409 208 M N 0.899 120.199 119.600 -0.500 0.000 2.821 208 M HA 0.900 5.380 4.480 0.000 0.000 0.304 208 M C 0.503 176.325 176.300 -0.797 0.000 1.233 208 M CA -0.055 54.845 55.300 -0.667 0.000 0.851 208 M CB 1.652 33.737 32.600 -0.857 0.000 1.723 208 M HN 1.654 nan 8.290 nan 0.000 0.493 209 G N 0.090 108.306 108.800 -0.973 0.000 2.337 209 G HA2 0.437 4.397 3.960 0.000 0.000 0.298 209 G HA3 0.437 4.397 3.960 0.000 0.000 0.298 209 G C -1.991 172.859 174.900 -0.083 0.000 1.335 209 G CA -0.768 44.019 45.100 -0.523 0.000 0.875 209 G HN 1.108 nan 8.290 nan 0.000 0.579 210 H N -2.107 116.970 119.070 0.011 0.000 2.960 210 H HA 0.838 5.394 4.556 0.000 0.000 0.338 210 H C -0.949 174.360 175.328 -0.032 0.000 1.261 210 H CA -1.303 54.752 56.048 0.010 0.000 1.136 210 H CB 1.538 31.323 29.762 0.039 0.000 1.875 210 H HN 0.566 nan 8.280 nan 0.000 0.550 211 L N 1.406 122.671 121.223 0.069 0.000 2.362 211 L HA 0.476 4.816 4.340 0.000 0.000 0.275 211 L C -0.747 176.128 176.870 0.008 0.000 0.998 211 L CA -0.843 54.004 54.840 0.012 0.000 0.820 211 L CB 2.100 44.148 42.059 -0.019 0.000 1.270 211 L HN 0.525 nan 8.230 nan 0.000 0.415 212 I N 3.256 123.856 120.570 0.050 0.000 2.307 212 I HA 0.251 4.421 4.170 0.000 0.000 0.287 212 I C -0.127 175.999 176.117 0.015 0.000 1.054 212 I CA -0.139 61.188 61.300 0.046 0.000 1.218 212 I CB 0.960 39.097 38.000 0.227 0.000 1.398 212 I HN 0.649 nan 8.210 nan 0.000 0.475 213 Q N 5.924 125.716 119.800 -0.014 0.000 2.248 213 Q HA 0.592 4.932 4.340 0.000 0.000 0.263 213 Q C -0.414 175.578 176.000 -0.014 0.000 1.007 213 Q CA -0.968 54.815 55.803 -0.033 0.000 0.877 213 Q CB 2.732 31.440 28.738 -0.050 0.000 1.315 213 Q HN 0.477 nan 8.270 nan 0.000 0.454 214 R N 1.136 121.611 120.500 -0.043 0.000 2.480 214 R HA 0.308 4.648 4.340 0.000 0.000 0.306 214 R C -1.171 175.102 176.300 -0.045 0.000 0.958 214 R CA -0.556 55.516 56.100 -0.047 0.000 0.861 214 R CB 0.916 31.177 30.300 -0.066 0.000 1.171 214 R HN 0.484 nan 8.270 nan 0.000 0.445 215 K N 4.437 124.810 120.400 -0.045 0.000 2.300 215 K HA 0.198 4.518 4.320 0.000 0.000 0.264 215 K C -0.617 175.950 176.600 -0.056 0.000 1.083 215 K CA -0.474 55.786 56.287 -0.044 0.000 0.958 215 K CB 1.391 33.866 32.500 -0.041 0.000 1.318 215 K HN 0.392 nan 8.250 nan 0.000 0.448 216 K N 1.181 121.554 120.400 -0.046 0.000 2.489 216 K HA -0.054 4.266 4.320 0.000 0.000 0.278 216 K C 1.029 177.593 176.600 -0.060 0.000 1.000 216 K CA -0.196 56.062 56.287 -0.047 0.000 1.012 216 K CB 1.025 33.520 32.500 -0.008 0.000 0.903 216 K HN 0.245 nan 8.250 nan 0.000 0.485 217 V N 3.671 123.520 119.914 -0.108 0.000 2.878 217 V HA -0.066 4.055 4.120 0.000 0.000 0.250 217 V C 0.100 176.188 176.094 -0.010 0.000 1.075 217 V CA 0.952 63.184 62.300 -0.114 0.000 1.096 217 V CB -0.184 31.505 31.823 -0.223 0.000 0.724 217 V HN 0.654 nan 8.190 nan 0.000 0.467 218 H N -0.457 118.560 119.070 -0.088 0.000 2.504 218 H HA 0.614 5.170 4.556 0.000 0.000 0.322 218 H C -0.980 174.222 175.328 -0.210 0.000 1.055 218 H CA -0.762 55.181 56.048 -0.174 0.000 1.231 218 H CB 1.653 31.375 29.762 -0.067 0.000 1.417 218 H HN 0.171 nan 8.280 nan 0.000 0.472 219 V N 4.954 124.701 119.914 -0.278 0.000 2.638 219 V HA 0.307 4.427 4.120 0.000 0.000 0.306 219 V C -0.810 175.002 176.094 -0.470 0.000 1.052 219 V CA -0.818 61.350 62.300 -0.221 0.000 0.885 219 V CB 1.395 33.155 31.823 -0.105 0.000 0.999 219 V HN 0.544 nan 8.190 nan 0.000 0.424 220 F N 1.885 121.841 119.950 0.011 0.000 2.508 220 F HA 0.781 5.308 4.527 0.000 0.000 0.325 220 F C 1.194 176.994 175.800 0.000 0.000 1.090 220 F CA 0.416 58.415 58.000 -0.002 0.000 0.945 220 F CB 1.821 40.818 39.000 -0.005 0.000 1.156 220 F HN 0.838 nan 8.300 nan 0.000 0.463 221 G N 2.280 111.181 108.800 0.168 0.000 2.684 221 G HA2 -0.396 3.564 3.960 0.000 0.000 0.332 221 G HA3 -0.396 3.564 3.960 0.000 0.000 0.332 221 G C 0.564 175.503 174.900 0.064 0.000 1.306 221 G CA 0.811 45.969 45.100 0.097 0.000 1.002 221 G HN 0.896 nan 8.290 nan 0.000 0.545 222 D N 1.612 122.047 120.400 0.057 0.000 2.352 222 D HA 0.161 4.801 4.640 0.000 0.000 0.236 222 D C 0.718 177.044 176.300 0.044 0.000 1.148 222 D CA 0.478 54.502 54.000 0.040 0.000 0.844 222 D CB -0.303 40.515 40.800 0.031 0.000 0.933 222 D HN 0.669 nan 8.370 nan 0.000 0.507 223 E N 0.177 120.415 120.200 0.063 0.000 2.418 223 E HA 0.183 4.533 4.350 0.000 0.000 0.261 223 E C -0.100 176.523 176.600 0.038 0.000 1.070 223 E CA -0.222 56.216 56.400 0.064 0.000 0.931 223 E CB 1.089 30.852 29.700 0.106 0.000 0.954 223 E HN 0.266 nan 8.360 nan 0.000 0.439 224 L N 1.969 123.210 121.223 0.030 0.000 2.289 224 L HA 0.070 4.410 4.340 0.000 0.000 0.285 224 L C 1.441 178.317 176.870 0.011 0.000 1.049 224 L CA -0.187 54.662 54.840 0.016 0.000 0.804 224 L CB 1.436 43.502 42.059 0.013 0.000 1.195 224 L HN 0.611 nan 8.230 nan 0.000 0.428 225 S N 2.674 118.374 115.700 0.001 0.000 2.453 225 S HA -0.007 4.463 4.470 0.000 0.000 0.231 225 S C 0.306 174.898 174.600 -0.015 0.000 1.005 225 S CA 0.138 58.333 58.200 -0.009 0.000 0.949 225 S CB -0.054 63.136 63.200 -0.017 0.000 0.774 225 S HN 0.391 nan 8.310 nan 0.000 0.510 226 L N 2.252 123.466 121.223 -0.014 0.000 2.298 226 L HA 0.627 4.967 4.340 0.000 0.000 0.284 226 L C -1.140 175.715 176.870 -0.025 0.000 1.013 226 L CA -0.548 54.278 54.840 -0.022 0.000 0.824 226 L CB 1.756 43.801 42.059 -0.023 0.000 1.221 226 L HN 0.018 nan 8.230 nan 0.000 0.418 227 V N 3.408 123.300 119.914 -0.038 0.000 2.555 227 V HA 0.486 4.606 4.120 0.000 0.000 0.302 227 V C -0.006 176.043 176.094 -0.075 0.000 1.038 227 V CA -0.608 61.662 62.300 -0.050 0.000 0.887 227 V CB 2.114 33.904 31.823 -0.054 0.000 0.991 227 V HN 0.754 nan 8.190 nan 0.000 0.434 228 T N 6.183 120.688 114.554 -0.081 0.000 2.727 228 T HA 0.393 4.743 4.350 0.000 0.000 0.298 228 T C 1.190 175.775 174.700 -0.192 0.000 0.942 228 T CA -0.189 61.850 62.100 -0.101 0.000 0.997 228 T CB 0.756 69.586 68.868 -0.062 0.000 0.917 228 T HN 0.418 nan 8.240 nan 0.000 0.487 229 L N 2.353 123.394 121.223 -0.304 0.000 2.049 229 L HA 0.261 4.601 4.340 0.000 0.000 0.203 229 L C -0.118 176.159 176.870 -0.989 0.000 1.074 229 L CA 1.159 55.559 54.840 -0.734 0.000 0.749 229 L CB 0.018 41.523 42.059 -0.923 0.000 0.907 229 L HN 0.530 nan 8.230 nan 0.000 0.439 230 F N -1.019 118.924 119.950 -0.012 0.000 2.601 230 F HA 0.505 5.032 4.527 0.000 0.000 0.309 230 F C -0.257 175.511 175.800 -0.054 0.000 1.089 230 F CA -1.028 56.957 58.000 -0.025 0.000 0.940 230 F CB 1.470 40.454 39.000 -0.026 0.000 1.273 230 F HN -0.139 nan 8.300 nan 0.000 0.450 231 R N 0.907 121.469 120.500 0.104 0.000 2.574 231 R HA 0.803 5.143 4.340 0.000 0.000 0.288 231 R C -1.982 174.252 176.300 -0.110 0.000 1.004 231 R CA -0.514 55.562 56.100 -0.040 0.000 0.895 231 R CB 1.405 31.674 30.300 -0.050 0.000 1.191 231 R HN 0.802 nan 8.270 nan 0.000 0.444 232 c N 4.734 123.150 118.600 -0.307 0.000 2.358 232 c HA 0.793 5.363 4.570 0.000 0.000 0.342 232 c C -0.089 173.824 174.090 -0.296 0.000 1.234 232 c CA -0.502 55.639 56.329 -0.313 0.000 1.969 232 c CB 0.345 42.539 42.510 -0.528 0.000 2.346 232 c HN 0.912 nan 8.230 nan 0.000 0.525 233 I N 4.994 125.449 120.570 -0.193 0.000 2.710 233 I HA 0.404 4.574 4.170 0.000 0.000 0.290 233 I C -1.779 174.234 176.117 -0.173 0.000 1.318 233 I CA -0.151 61.019 61.300 -0.218 0.000 1.045 233 I CB 1.773 39.657 38.000 -0.193 0.000 1.307 233 I HN 0.572 nan 8.210 nan 0.000 0.424 234 Q N 5.602 125.267 119.800 -0.226 0.000 2.323 234 Q HA 0.440 4.780 4.340 0.000 0.000 0.271 234 Q C -1.279 174.602 176.000 -0.197 0.000 1.048 234 Q CA -0.856 54.851 55.803 -0.160 0.000 0.792 234 Q CB 2.655 31.337 28.738 -0.094 0.000 1.280 234 Q HN 0.612 nan 8.270 nan 0.000 0.441 235 N N 2.336 120.954 118.700 -0.135 0.000 2.513 235 N HA 0.279 5.019 4.740 0.000 0.000 0.268 235 N C -0.296 175.165 175.510 -0.081 0.000 1.180 235 N CA 0.227 53.202 53.050 -0.126 0.000 0.948 235 N CB 0.708 39.161 38.487 -0.057 0.000 1.083 235 N HN 0.392 nan 8.380 nan 0.000 0.455 236 M N 2.378 121.933 119.600 -0.075 0.000 2.578 236 M HA 0.508 4.988 4.480 0.000 0.000 0.321 236 M C -1.978 174.326 176.300 0.007 0.000 1.182 236 M CA -1.955 53.328 55.300 -0.028 0.000 0.965 236 M CB 1.086 33.667 32.600 -0.033 0.000 1.694 236 M HN 0.299 nan 8.290 nan 0.000 0.461 237 P HA 0.372 nan 4.420 nan 0.000 0.284 237 P C -0.431 176.885 177.300 0.027 0.000 1.292 237 P CA -0.245 62.869 63.100 0.024 0.000 0.800 237 P CB 1.344 33.057 31.700 0.022 0.000 1.188 238 E N -1.211 119.005 120.200 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 0.416 56.831 56.400 0.025 0.000 0.886 238 E CB 0.258 29.972 29.700 0.023 0.000 0.944 238 E HN 0.515 nan 8.360 nan 0.000 0.492 239 T N -1.095 113.472 114.554 0.021 0.000 2.881 239 T HA 0.459 4.809 4.350 0.000 0.000 0.291 239 T C 0.052 174.764 174.700 0.021 0.000 0.990 239 T CA -0.828 61.283 62.100 0.019 0.000 0.976 239 T CB 1.151 70.029 68.868 0.016 0.000 0.970 239 T HN 0.099 nan 8.240 nan 0.000 0.438 240 L N 0.698 121.934 121.223 0.022 0.000 3.573 240 L HA -0.095 4.246 4.340 0.000 0.000 0.578 240 L C -2.455 174.432 176.870 0.029 0.000 1.299 240 L CA -0.594 54.260 54.840 0.024 0.000 0.914 240 L CB -1.480 40.592 42.059 0.021 0.000 1.563 240 L HN 0.519 nan 8.230 nan 0.000 0.860 241 P HA 0.245 nan 4.420 nan 0.000 0.276 241 P C -0.443 176.888 177.300 0.051 0.000 1.243 241 P CA 0.104 63.230 63.100 0.042 0.000 0.768 241 P CB 0.622 32.349 31.700 0.046 0.000 0.856 242 N N 2.221 120.955 118.700 0.056 0.000 2.751 242 N HA 0.210 4.950 4.740 0.000 0.000 0.234 242 N C -1.336 174.218 175.510 0.074 0.000 1.403 242 N CA -0.467 52.620 53.050 0.061 0.000 0.747 242 N CB 0.230 38.744 38.487 0.046 0.000 1.326 242 N HN 0.190 nan 8.380 nan 0.000 0.532 243 N N 0.494 119.258 118.700 0.108 0.000 2.354 243 N HA 0.363 5.103 4.740 0.000 0.000 0.287 243 N C -0.635 174.983 175.510 0.181 0.000 1.016 243 N CA -0.362 52.762 53.050 0.122 0.000 0.871 243 N CB 1.701 40.249 38.487 0.102 0.000 1.299 243 N HN 0.411 nan 8.380 nan 0.000 0.482 244 S N 0.291 116.079 115.700 0.146 0.000 2.672 244 S HA 0.595 5.065 4.470 0.000 0.000 0.276 244 S C -0.200 174.526 174.600 0.211 0.000 1.207 244 S CA -0.568 57.725 58.200 0.154 0.000 1.002 244 S CB 1.447 64.719 63.200 0.119 0.000 0.998 244 S HN 0.550 nan 8.310 nan 0.000 0.542 245 c N 2.334 121.088 118.600 0.257 0.000 2.505 245 c HA 0.655 5.225 4.570 0.000 0.000 0.342 245 c C -1.440 172.846 174.090 0.328 0.000 1.121 245 c CA -0.575 55.927 56.329 0.289 0.000 1.306 245 c CB -0.109 42.623 42.510 0.370 0.000 1.897 245 c HN 0.908 nan 8.230 nan 0.000 0.446 246 Y N 3.694 124.073 120.300 0.131 0.000 2.429 246 Y HA 0.777 5.327 4.550 0.000 0.000 0.342 246 Y C -0.162 175.795 175.900 0.096 0.000 1.004 246 Y CA -0.079 58.095 58.100 0.125 0.000 1.075 246 Y CB 1.757 40.291 38.460 0.123 0.000 1.214 246 Y HN 0.620 nan 8.280 nan 0.000 0.455 247 S N 3.515 119.039 115.700 -0.294 0.000 2.535 247 S HA 0.900 5.370 4.470 0.000 0.000 0.272 247 S C -1.849 172.447 174.600 -0.506 0.000 1.149 247 S CA 0.029 58.116 58.200 -0.189 0.000 0.888 247 S CB 0.786 63.940 63.200 -0.078 0.000 1.110 247 S HN 1.300 nan 8.310 nan 0.000 0.463 248 A N 2.170 124.723 122.820 -0.446 0.000 2.604 248 A HA 0.979 5.299 4.320 0.000 0.000 0.295 248 A C -0.132 176.924 177.584 -0.880 0.000 1.067 248 A CA -0.123 51.484 52.037 -0.716 0.000 0.683 248 A CB 1.148 19.866 19.000 -0.471 0.000 1.281 248 A HN 1.599 nan 8.150 nan 0.000 0.407 249 G N -0.422 107.594 108.800 -1.306 0.000 2.606 249 G HA2 0.593 4.553 3.960 0.000 0.000 0.300 249 G HA3 0.593 4.553 3.960 0.000 0.000 0.300 249 G C -1.519 173.364 174.900 -0.029 0.000 1.360 249 G CA -0.589 44.102 45.100 -0.683 0.000 0.783 249 G HN 0.778 nan 8.290 nan 0.000 0.484 250 I N 0.622 121.421 120.570 0.382 0.000 2.460 250 I HA 0.677 4.848 4.170 0.000 0.000 0.298 250 I C 0.341 176.743 176.117 0.474 0.000 0.989 250 I CA -0.699 60.863 61.300 0.437 0.000 1.173 250 I CB 1.880 40.092 38.000 0.352 0.000 1.338 250 I HN 0.737 nan 8.210 nan 0.000 0.456 251 A N 4.711 127.793 122.820 0.436 0.000 2.572 251 A HA 0.675 4.995 4.320 0.000 0.000 0.295 251 A C -1.185 176.613 177.584 0.356 0.000 1.072 251 A CA -0.762 51.474 52.037 0.331 0.000 0.691 251 A CB 1.834 20.956 19.000 0.204 0.000 1.291 251 A HN 0.600 nan 8.150 nan 0.000 0.404 252 K N 1.438 121.983 120.400 0.242 0.000 2.248 252 K HA 0.678 4.998 4.320 0.000 0.000 0.281 252 K C -1.389 175.237 176.600 0.042 0.000 1.054 252 K CA 0.084 56.403 56.287 0.053 0.000 0.903 252 K CB 0.182 32.634 32.500 -0.080 0.000 1.077 252 K HN 0.558 nan 8.250 nan 0.000 0.474 253 L N 2.871 124.145 121.223 0.086 0.000 2.342 253 L HA 0.509 4.849 4.340 0.000 0.000 0.271 253 L C -0.319 176.548 176.870 -0.004 0.000 1.008 253 L CA -1.192 53.643 54.840 -0.008 0.000 0.818 253 L CB 2.018 43.959 42.059 -0.196 0.000 1.296 253 L HN 0.652 nan 8.230 nan 0.000 0.427 254 E N 1.203 121.362 120.200 -0.068 0.000 2.214 254 E HA 0.135 4.485 4.350 0.000 0.000 0.274 254 E C -0.645 175.886 176.600 -0.115 0.000 0.977 254 E CA -0.565 55.786 56.400 -0.082 0.000 0.827 254 E CB 1.403 31.026 29.700 -0.129 0.000 1.130 254 E HN 0.443 nan 8.360 nan 0.000 0.394 255 E N 2.243 122.392 120.200 -0.085 0.000 2.498 255 E HA 0.084 4.434 4.350 0.000 0.000 0.252 255 E C 0.236 176.751 176.600 -0.141 0.000 1.025 255 E CA 1.128 57.480 56.400 -0.081 0.000 0.938 255 E CB -0.315 29.363 29.700 -0.038 0.000 0.947 255 E HN 0.783 nan 8.360 nan 0.000 0.478 256 G N 4.278 112.999 108.800 -0.131 0.000 2.284 256 G HA2 -0.180 3.780 3.960 0.000 0.000 0.201 256 G HA3 -0.180 3.780 3.960 0.000 0.000 0.201 256 G C -0.121 174.694 174.900 -0.142 0.000 0.998 256 G CA -0.088 44.930 45.100 -0.136 0.000 0.651 256 G HN 0.607 nan 8.290 nan 0.000 0.489 257 D N 1.350 121.654 120.400 -0.159 0.000 2.357 257 D HA 0.523 5.163 4.640 0.000 0.000 0.242 257 D C 0.480 176.698 176.300 -0.137 0.000 1.153 257 D CA 0.457 54.370 54.000 -0.144 0.000 0.918 257 D CB 0.805 41.514 40.800 -0.151 0.000 1.181 257 D HN 0.538 nan 8.370 nan 0.000 0.435 258 E N 0.172 120.307 120.200 -0.107 0.000 2.293 258 E HA 0.465 4.815 4.350 0.000 0.000 0.270 258 E C -0.669 175.894 176.600 -0.062 0.000 0.879 258 E CA -0.681 55.665 56.400 -0.090 0.000 0.756 258 E CB 2.084 31.750 29.700 -0.057 0.000 1.208 258 E HN 0.179 nan 8.360 nan 0.000 0.428 259 L N 2.782 123.975 121.223 -0.049 0.000 2.317 259 L HA 0.434 4.774 4.340 0.000 0.000 0.281 259 L C -0.293 176.697 176.870 0.200 0.000 1.024 259 L CA -0.622 54.247 54.840 0.049 0.000 0.810 259 L CB 1.336 43.394 42.059 -0.002 0.000 1.240 259 L HN 0.554 nan 8.230 nan 0.000 0.427 260 Q N 3.193 123.116 119.800 0.204 0.000 2.379 260 Q HA 0.629 4.969 4.340 0.000 0.000 0.278 260 Q C -1.550 174.404 176.000 -0.076 0.000 1.068 260 Q CA -0.873 55.039 55.803 0.182 0.000 0.816 260 Q CB 2.990 31.844 28.738 0.193 0.000 1.387 260 Q HN 0.600 nan 8.270 nan 0.000 0.413 261 L N 1.930 122.978 121.223 -0.290 0.000 2.280 261 L HA 0.873 5.213 4.340 0.000 0.000 0.287 261 L C -1.350 175.363 176.870 -0.261 0.000 1.023 261 L CA -0.518 54.047 54.840 -0.459 0.000 0.819 261 L CB 1.207 42.730 42.059 -0.895 0.000 1.212 261 L HN 0.922 nan 8.230 nan 0.000 0.420 262 A N 6.362 128.992 122.820 -0.316 0.000 2.355 262 A HA 0.693 5.013 4.320 0.000 0.000 0.317 262 A C -0.759 176.673 177.584 -0.253 0.000 1.094 262 A CA -0.580 51.100 52.037 -0.594 0.000 0.764 262 A CB 1.052 19.579 19.000 -0.789 0.000 1.230 262 A HN 0.715 nan 8.150 nan 0.000 0.448 263 I N 4.121 124.549 120.570 -0.237 0.000 2.306 263 I HA 0.271 4.441 4.170 0.000 0.000 0.288 263 I C -1.906 174.245 176.117 0.055 0.000 1.036 263 I CA -1.931 59.369 61.300 0.001 0.000 1.221 263 I CB 1.836 39.865 38.000 0.048 0.000 1.385 263 I HN 0.437 nan 8.210 nan 0.000 0.472 264 P HA 0.137 nan 4.420 nan 0.000 0.235 264 P C -0.616 176.599 177.300 -0.141 0.000 1.765 264 P CA 0.089 63.160 63.100 -0.049 0.000 1.034 264 P CB -0.077 31.618 31.700 -0.008 0.000 1.984 265 R N 0.805 121.244 120.500 -0.100 0.000 2.561 265 R HA 0.278 4.618 4.340 0.000 0.000 0.266 265 R C -0.449 175.824 176.300 -0.045 0.000 1.091 265 R CA -0.750 55.306 56.100 -0.074 0.000 0.927 265 R CB 1.769 32.047 30.300 -0.037 0.000 1.240 265 R HN 0.245 nan 8.270 nan 0.000 0.449 266 E N 2.141 122.315 120.200 -0.042 0.000 2.344 266 E HA 0.005 4.355 4.350 0.000 0.000 0.270 266 E C -0.055 176.547 176.600 0.004 0.000 1.021 266 E CA -0.075 56.316 56.400 -0.014 0.000 0.887 266 E CB 0.440 30.129 29.700 -0.018 0.000 0.997 266 E HN 0.389 nan 8.360 nan 0.000 0.429 267 N N 1.559 120.269 118.700 0.017 0.000 2.688 267 N HA -0.218 4.522 4.740 0.000 0.000 0.258 267 N C -1.154 174.366 175.510 0.016 0.000 1.016 267 N CA 0.546 53.605 53.050 0.016 0.000 0.747 267 N CB -0.562 37.932 38.487 0.011 0.000 0.895 267 N HN 0.557 nan 8.380 nan 0.000 0.543 268 A N 1.386 124.219 122.820 0.022 0.000 2.498 268 A HA 0.140 4.460 4.320 0.000 0.000 0.239 268 A C 0.676 178.280 177.584 0.032 0.000 1.068 268 A CA 0.211 52.274 52.037 0.043 0.000 0.766 268 A CB 0.399 19.442 19.000 0.072 0.000 1.003 268 A HN 0.340 nan 8.150 nan 0.000 0.497 269 Q N 1.651 121.484 119.800 0.055 0.000 2.503 269 Q HA 0.413 4.753 4.340 0.000 0.000 0.227 269 Q C -0.180 175.836 176.000 0.027 0.000 1.109 269 Q CA 0.183 56.006 55.803 0.033 0.000 0.922 269 Q CB 0.365 29.126 28.738 0.039 0.000 1.249 269 Q HN 0.722 nan 8.270 nan 0.000 0.530 270 I N -2.381 118.163 120.570 -0.043 0.000 3.170 270 I HA 0.691 4.861 4.170 0.000 0.000 0.312 270 I C -0.099 175.953 176.117 -0.108 0.000 1.085 270 I CA -1.147 60.075 61.300 -0.130 0.000 0.999 270 I CB 2.127 39.972 38.000 -0.258 0.000 1.233 270 I HN 0.119 nan 8.210 nan 0.000 0.467 271 S N 1.363 116.986 115.700 -0.129 0.000 2.525 271 S HA 0.572 5.042 4.470 0.000 0.000 0.290 271 S C 0.013 174.561 174.600 -0.087 0.000 1.152 271 S CA -0.787 57.367 58.200 -0.076 0.000 1.072 271 S CB 0.923 64.095 63.200 -0.046 0.000 1.027 271 S HN 0.626 nan 8.310 nan 0.000 0.500 272 L N 3.208 124.397 121.223 -0.057 0.000 2.928 272 L HA 0.357 4.697 4.340 0.000 0.000 0.246 272 L C -0.340 176.532 176.870 0.004 0.000 1.239 272 L CA -0.255 54.552 54.840 -0.054 0.000 1.035 272 L CB 0.020 42.037 42.059 -0.070 0.000 1.360 272 L HN 0.530 nan 8.230 nan 0.000 0.529 273 D N 0.691 121.108 120.400 0.028 0.000 2.308 273 D HA 0.109 4.749 4.640 0.000 0.000 0.251 273 D C 1.230 177.605 176.300 0.124 0.000 1.127 273 D CA 0.109 54.149 54.000 0.066 0.000 0.876 273 D CB 2.280 43.117 40.800 0.061 0.000 1.176 273 D HN 0.169 nan 8.370 nan 0.000 0.446 274 G N 1.678 110.564 108.800 0.143 0.000 2.625 274 G HA2 -0.205 3.755 3.960 0.000 0.000 0.214 274 G HA3 -0.205 3.755 3.960 0.000 0.000 0.214 274 G C 0.812 175.867 174.900 0.258 0.000 1.132 274 G CA 0.259 45.488 45.100 0.214 0.000 0.782 274 G HN 0.495 nan 8.290 nan 0.000 0.538 275 D N -0.785 119.742 120.400 0.211 0.000 2.369 275 D HA 0.092 4.732 4.640 0.000 0.000 0.211 275 D C 1.426 177.929 176.300 0.338 0.000 1.077 275 D CA -0.097 54.029 54.000 0.210 0.000 0.842 275 D CB 0.408 41.279 40.800 0.118 0.000 0.947 275 D HN 0.163 nan 8.370 nan 0.000 0.509 276 V N -0.607 119.512 119.914 0.341 0.000 3.480 276 V HA 0.189 4.309 4.120 0.000 0.000 0.263 276 V C -0.251 175.925 176.094 0.137 0.000 1.442 276 V CA 0.754 63.213 62.300 0.266 0.000 1.053 276 V CB 0.972 32.873 31.823 0.131 0.000 0.846 276 V HN 0.125 nan 8.190 nan 0.000 0.440 277 T N 3.014 117.675 114.554 0.178 0.000 2.963 277 T HA 0.609 4.959 4.350 0.000 0.000 0.328 277 T C -0.974 173.909 174.700 0.304 0.000 1.048 277 T CA -0.182 61.936 62.100 0.029 0.000 1.033 277 T CB 0.471 69.322 68.868 -0.027 0.000 1.010 277 T HN 0.328 nan 8.240 nan 0.000 0.469 278 F N 1.099 121.215 119.950 0.278 0.000 2.664 278 F HA 0.932 5.459 4.527 0.000 0.000 0.317 278 F C -1.734 174.066 175.800 0.001 0.000 1.108 278 F CA -2.036 56.095 58.000 0.218 0.000 0.957 278 F CB 1.399 40.515 39.000 0.193 0.000 1.365 278 F HN 0.326 nan 8.300 nan 0.000 0.475 279 F N 0.698 120.419 119.950 -0.381 0.000 2.605 279 F HA 0.816 5.343 4.527 0.000 0.000 0.320 279 F C -0.785 174.588 175.800 -0.712 0.000 1.159 279 F CA -1.108 56.466 58.000 -0.710 0.000 0.999 279 F CB 1.786 40.036 39.000 -1.251 0.000 1.258 279 F HN 0.995 nan 8.300 nan 0.000 0.464 280 G N 2.505 110.552 108.800 -1.254 0.000 2.677 280 G HA2 0.839 4.799 3.960 0.000 0.000 0.291 280 G HA3 0.839 4.799 3.960 0.000 0.000 0.291 280 G C -2.373 171.820 174.900 -1.180 0.000 1.435 280 G CA -0.383 43.963 45.100 -1.257 0.000 0.826 280 G HN 1.147 nan 8.290 nan 0.000 0.491 281 A N -0.465 122.037 122.820 -0.530 0.000 2.475 281 A HA 0.845 5.165 4.320 0.000 0.000 0.301 281 A C -1.680 176.012 177.584 0.181 0.000 1.059 281 A CA -0.634 51.318 52.037 -0.141 0.000 0.710 281 A CB 2.095 20.959 19.000 -0.226 0.000 1.288 281 A HN 1.764 nan 8.150 nan 0.000 0.408 282 L N 0.899 122.355 121.223 0.389 0.000 2.410 282 L HA 0.636 4.976 4.340 0.000 0.000 0.270 282 L C -0.335 176.721 176.870 0.311 0.000 0.983 282 L CA -0.360 54.698 54.840 0.364 0.000 0.822 282 L CB 1.784 44.091 42.059 0.413 0.000 1.285 282 L HN 0.700 nan 8.230 nan 0.000 0.409 283 K N 5.244 125.714 120.400 0.116 0.000 2.276 283 K HA 0.492 4.812 4.320 0.000 0.000 0.285 283 K C -0.976 175.522 176.600 -0.171 0.000 1.062 283 K CA -0.469 55.628 56.287 -0.317 0.000 0.918 283 K CB 0.544 32.776 32.500 -0.447 0.000 1.055 283 K HN 0.752 nan 8.250 nan 0.000 0.477 284 L N 5.207 126.330 121.223 -0.165 0.000 2.417 284 L HA 0.207 4.547 4.340 0.000 0.000 0.268 284 L C 0.644 177.473 176.870 -0.069 0.000 1.158 284 L CA -0.619 54.189 54.840 -0.053 0.000 0.819 284 L CB 0.438 42.506 42.059 0.016 0.000 1.112 284 L HN 0.597 nan 8.230 nan 0.000 0.458 285 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 -0.027 0.000 0.813 285 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502