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_V 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 0.001 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 3.546 118.102 114.554 0.004 0.000 2.893 143 T HA 0.488 4.838 4.350 0.000 0.000 0.291 143 T C -0.688 174.018 174.700 0.010 0.000 1.028 143 T CA -0.523 61.583 62.100 0.010 0.000 0.995 143 T CB 2.398 71.277 68.868 0.018 0.000 1.051 143 T HN 0.683 nan 8.240 nan 0.000 0.470 144 Q N 2.401 122.211 119.800 0.018 0.000 2.421 144 Q HA 0.226 4.566 4.340 0.000 0.000 0.242 144 Q C -0.689 175.344 176.000 0.055 0.000 1.024 144 Q CA -0.675 55.141 55.803 0.022 0.000 0.891 144 Q CB 0.613 29.366 28.738 0.025 0.000 1.222 144 Q HN 0.516 nan 8.270 nan 0.000 0.483 145 D N 1.733 122.163 120.400 0.050 0.000 2.357 145 D HA 0.238 4.878 4.640 0.000 0.000 0.242 145 D C -0.111 176.262 176.300 0.122 0.000 1.153 145 D CA 0.058 54.109 54.000 0.085 0.000 0.918 145 D CB 0.807 41.652 40.800 0.076 0.000 1.181 145 D HN 0.602 nan 8.370 nan 0.000 0.435 146 C N -0.039 119.338 119.300 0.129 0.000 3.302 146 C HA 0.757 5.217 4.460 0.000 0.000 0.347 146 C C -1.181 173.751 174.990 -0.098 0.000 1.218 146 C CA -1.164 57.919 59.018 0.107 0.000 1.234 146 C CB 0.073 27.945 27.740 0.220 0.000 1.551 146 C HN 0.680 nan 8.230 nan 0.000 0.501 147 L N 1.428 122.494 121.223 -0.261 0.000 2.422 147 L HA 0.803 5.143 4.340 0.000 0.000 0.264 147 L C -0.944 175.553 176.870 -0.622 0.000 0.984 147 L CA -0.074 54.443 54.840 -0.538 0.000 0.819 147 L CB 2.006 43.852 42.059 -0.356 0.000 1.330 147 L HN 1.035 nan 8.230 nan 0.000 0.410 148 Q N 3.780 123.102 119.800 -0.797 0.000 2.359 148 Q HA 0.687 5.027 4.340 0.000 0.000 0.274 148 Q C -2.119 173.679 176.000 -0.337 0.000 1.074 148 Q CA -0.710 54.801 55.803 -0.486 0.000 0.810 148 Q CB 2.409 30.998 28.738 -0.248 0.000 1.342 148 Q HN 0.723 nan 8.270 nan 0.000 0.427 149 L N 4.403 125.449 121.223 -0.294 0.000 2.370 149 L HA 0.704 5.044 4.340 0.000 0.000 0.266 149 L C -0.436 176.471 176.870 0.060 0.000 1.002 149 L CA -1.054 53.686 54.840 -0.167 0.000 0.818 149 L CB 2.005 43.811 42.059 -0.421 0.000 1.325 149 L HN 0.674 nan 8.230 nan 0.000 0.418 150 I N -0.887 119.870 120.570 0.313 0.000 2.828 150 I HA 0.820 4.990 4.170 0.000 0.000 0.302 150 I C 0.010 176.470 176.117 0.572 0.000 1.101 150 I CA -1.017 60.564 61.300 0.468 0.000 1.031 150 I CB 2.064 40.242 38.000 0.298 0.000 1.231 150 I HN 0.617 nan 8.210 nan 0.000 0.427 151 A N 2.405 125.499 122.820 0.457 0.000 2.540 151 A HA 0.110 4.430 4.320 0.000 0.000 0.239 151 A C -0.279 177.360 177.584 0.092 0.000 1.061 151 A CA 0.280 52.392 52.037 0.125 0.000 0.758 151 A CB -0.128 18.869 19.000 -0.005 0.000 0.991 151 A HN 0.804 nan 8.150 nan 0.000 0.502 152 D N 1.671 122.077 120.400 0.011 0.000 2.485 152 D HA 0.289 4.929 4.640 0.000 0.000 0.221 152 D C 1.218 177.510 176.300 -0.014 0.000 1.112 152 D CA 0.332 54.345 54.000 0.022 0.000 0.911 152 D CB 0.303 41.117 40.800 0.024 0.000 1.019 152 D HN 0.383 nan 8.370 nan 0.000 0.516 153 S N 2.602 118.303 115.700 0.002 0.000 2.537 153 S HA -0.119 4.351 4.470 0.000 0.000 0.240 153 S C 1.125 175.720 174.600 -0.008 0.000 0.981 153 S CA 0.410 58.605 58.200 -0.008 0.000 0.948 153 S CB 0.001 63.205 63.200 0.006 0.000 0.759 153 S HN 0.459 nan 8.310 nan 0.000 0.531 154 E N 1.063 121.261 120.200 -0.003 0.000 2.479 154 E HA 0.189 4.539 4.350 0.000 0.000 0.193 154 E C -0.120 176.474 176.600 -0.010 0.000 1.049 154 E CA 0.258 56.657 56.400 -0.002 0.000 0.870 154 E CB 0.410 30.114 29.700 0.007 0.000 0.944 154 E HN 0.446 nan 8.360 nan 0.000 0.492 155 T N 2.116 116.657 114.554 -0.021 0.000 2.907 155 T HA 0.406 4.756 4.350 0.000 0.000 0.292 155 T C -2.577 172.098 174.700 -0.041 0.000 1.043 155 T CA -1.343 60.740 62.100 -0.029 0.000 1.003 155 T CB 2.662 71.511 68.868 -0.032 0.000 1.084 155 T HN -0.063 nan 8.240 nan 0.000 0.483 156 P HA 0.277 nan 4.420 nan 0.000 0.284 156 P C -0.222 177.048 177.300 -0.051 0.000 1.258 156 P CA -0.477 62.599 63.100 -0.039 0.000 0.824 156 P CB 0.326 32.012 31.700 -0.025 0.000 1.038 157 T N -0.328 114.193 114.554 -0.055 0.000 2.946 157 T HA 0.198 4.548 4.350 0.000 0.000 0.311 157 T C 0.692 175.380 174.700 -0.020 0.000 1.063 157 T CA -0.351 61.714 62.100 -0.059 0.000 1.139 157 T CB -0.292 68.545 68.868 -0.052 0.000 0.994 157 T HN 0.208 nan 8.240 nan 0.000 0.547 158 I N 2.967 123.538 120.570 0.001 0.000 2.371 158 I HA 0.163 4.333 4.170 0.000 0.000 0.290 158 I C 0.544 176.729 176.117 0.113 0.000 1.028 158 I CA -0.638 60.684 61.300 0.036 0.000 1.345 158 I CB 0.871 38.879 38.000 0.014 0.000 1.407 158 I HN 0.527 nan 8.210 nan 0.000 0.501 159 Q N 6.910 126.758 119.800 0.080 0.000 2.290 159 Q HA 0.378 4.718 4.340 0.000 0.000 0.259 159 Q C -0.575 175.494 176.000 0.114 0.000 0.941 159 Q CA -0.356 55.513 55.803 0.110 0.000 0.912 159 Q CB 2.103 30.877 28.738 0.061 0.000 1.244 159 Q HN 0.517 nan 8.270 nan 0.000 0.441 160 K N 0.865 121.385 120.400 0.200 0.000 3.278 160 K HA 0.281 4.602 4.320 0.000 0.000 0.200 160 K C -0.286 176.438 176.600 0.207 0.000 1.107 160 K CA -0.264 56.126 56.287 0.172 0.000 0.923 160 K CB 1.028 33.619 32.500 0.152 0.000 0.787 160 K HN 0.929 nan 8.250 nan 0.000 0.481 161 G N 1.002 109.882 108.800 0.133 0.000 3.106 161 G HA2 -0.283 3.677 3.960 0.000 0.000 0.352 161 G HA3 -0.283 3.677 3.960 0.000 0.000 0.352 161 G C 0.371 175.311 174.900 0.067 0.000 0.563 161 G CA 0.366 45.517 45.100 0.085 0.000 0.945 161 G HN 0.354 nan 8.290 nan 0.000 0.470 162 S N 0.199 115.876 115.700 -0.039 0.000 1.811 162 S HA -0.262 4.208 4.470 0.000 0.000 0.234 162 S C 0.799 175.206 174.600 -0.323 0.000 0.947 162 S CA 2.078 60.139 58.200 -0.231 0.000 1.485 162 S CB -1.253 61.716 63.200 -0.384 0.000 1.892 162 S HN 1.369 nan 8.310 nan 0.000 0.542 163 Y N 1.015 121.340 120.300 0.041 0.000 2.528 163 Y HA 0.639 5.189 4.550 0.000 0.000 0.335 163 Y C 0.513 176.423 175.900 0.018 0.000 1.093 163 Y CA -0.618 57.471 58.100 -0.018 0.000 1.134 163 Y CB 1.735 40.183 38.460 -0.020 0.000 1.253 163 Y HN -0.004 nan 8.280 nan 0.000 0.478 164 T N 2.971 117.559 114.554 0.057 0.000 2.841 164 T HA 0.494 4.844 4.350 0.000 0.000 0.285 164 T C -1.284 173.329 174.700 -0.145 0.000 0.991 164 T CA -0.685 61.444 62.100 0.049 0.000 0.966 164 T CB 0.261 69.136 68.868 0.012 0.000 0.962 164 T HN 0.206 nan 8.240 nan 0.000 0.438 165 F N 1.601 121.525 119.950 -0.044 0.000 2.450 165 F HA 0.565 5.092 4.527 0.000 0.000 0.332 165 F C 0.330 175.978 175.800 -0.255 0.000 1.093 165 F CA -1.156 56.773 58.000 -0.118 0.000 1.003 165 F CB 1.186 40.132 39.000 -0.090 0.000 1.151 165 F HN 0.189 nan 8.300 nan 0.000 0.474 166 V N 4.678 124.405 119.914 -0.310 0.000 2.583 166 V HA 0.243 4.363 4.120 0.000 0.000 0.287 166 V C -1.996 173.580 176.094 -0.863 0.000 1.051 166 V CA -1.601 60.284 62.300 -0.692 0.000 1.010 166 V CB 0.955 32.050 31.823 -1.213 0.000 0.988 166 V HN 0.490 nan 8.190 nan 0.000 0.478 167 P HA 0.142 nan 4.420 nan 0.000 0.284 167 P C -0.902 176.181 177.300 -0.361 0.000 1.343 167 P CA -0.358 62.526 63.100 -0.361 0.000 0.826 167 P CB 0.227 31.816 31.700 -0.185 0.000 0.956 168 W N 4.054 125.379 121.300 0.042 0.000 2.237 168 W HA 0.454 5.114 4.660 0.000 0.000 0.335 168 W C 0.126 176.666 176.519 0.035 0.000 1.230 168 W CA -0.790 56.585 57.345 0.050 0.000 1.253 168 W CB 0.806 30.311 29.460 0.075 0.000 1.129 168 W HN 0.204 nan 8.180 nan 0.000 0.590 169 L N 3.738 125.179 121.223 0.363 0.000 2.410 169 L HA 0.465 4.805 4.340 0.000 0.000 0.270 169 L C -0.979 175.992 176.870 0.169 0.000 0.983 169 L CA -1.079 53.881 54.840 0.201 0.000 0.822 169 L CB 1.323 43.476 42.059 0.156 0.000 1.285 169 L HN 0.362 nan 8.230 nan 0.000 0.409 170 L N 3.352 124.634 121.223 0.099 0.000 2.534 170 L HA 0.191 4.531 4.340 0.000 0.000 0.271 170 L C 1.194 178.103 176.870 0.064 0.000 1.178 170 L CA 1.028 55.893 54.840 0.042 0.000 0.907 170 L CB 0.998 43.066 42.059 0.016 0.000 1.164 170 L HN 0.898 nan 8.230 nan 0.000 0.482 171 S N 5.124 120.853 115.700 0.049 0.000 2.356 171 S HA 0.206 4.676 4.470 0.000 0.000 0.219 171 S C 0.038 174.783 174.600 0.242 0.000 1.036 171 S CA 0.690 58.974 58.200 0.140 0.000 0.965 171 S CB -0.047 63.251 63.200 0.164 0.000 0.864 171 S HN 0.683 nan 8.310 nan 0.000 0.471 172 F N -0.176 119.779 119.950 0.008 0.000 2.725 172 F HA 0.607 5.134 4.527 0.000 0.000 0.311 172 F C -1.390 174.409 175.800 -0.002 0.000 1.121 172 F CA -1.197 56.807 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 -0.061 nan 8.300 nan 0.000 0.440 173 K N 3.840 124.263 120.400 0.038 0.000 2.507 173 K HA 0.577 4.898 4.320 0.000 0.000 0.252 173 K C -1.706 174.982 176.600 0.148 0.000 0.943 173 K CA -0.756 55.490 56.287 -0.068 0.000 0.808 173 K CB 1.935 34.403 32.500 -0.052 0.000 1.142 173 K HN 1.018 nan 8.250 nan 0.000 0.426 174 R N 3.081 123.680 120.500 0.165 0.000 2.534 174 R HA 0.515 4.855 4.340 0.000 0.000 0.301 174 R C -0.361 176.006 176.300 0.110 0.000 0.961 174 R CA 0.468 56.689 56.100 0.201 0.000 0.871 174 R CB 1.512 32.003 30.300 0.319 0.000 1.170 174 R HN 0.954 nan 8.270 nan 0.000 0.446 175 G N 1.419 110.267 108.800 0.081 0.000 2.660 175 G HA2 -0.294 3.666 3.960 0.000 0.000 0.215 175 G HA3 -0.294 3.666 3.960 0.000 0.000 0.215 175 G C 0.052 174.978 174.900 0.043 0.000 1.345 175 G CA 0.011 45.145 45.100 0.058 0.000 0.877 175 G HN 0.762 nan 8.290 nan 0.000 0.549 176 S N -1.651 114.073 115.700 0.040 0.000 2.666 176 S HA 0.595 5.065 4.470 0.000 0.000 0.239 176 S C 2.009 176.633 174.600 0.039 0.000 1.031 176 S CA 1.097 59.316 58.200 0.031 0.000 1.015 176 S CB 0.880 64.096 63.200 0.026 0.000 0.981 176 S HN 2.118 nan 8.310 nan 0.000 0.547 177 A N 1.501 124.360 122.820 0.065 0.000 2.016 177 A HA 0.481 4.801 4.320 0.000 0.000 0.217 177 A C 0.731 178.371 177.584 0.094 0.000 1.162 177 A CA 0.555 52.659 52.037 0.112 0.000 0.662 177 A CB -0.244 18.866 19.000 0.183 0.000 0.812 177 A HN 0.545 nan 8.150 nan 0.000 0.450 178 L N -0.909 120.341 121.223 0.045 0.000 2.354 178 L HA 0.627 4.967 4.340 0.000 0.000 0.269 178 L C -0.478 176.351 176.870 -0.069 0.000 1.005 178 L CA -0.528 54.288 54.840 -0.041 0.000 0.819 178 L CB 2.155 44.173 42.059 -0.068 0.000 1.311 178 L HN 0.198 nan 8.230 nan 0.000 0.423 179 E N 0.650 120.791 120.200 -0.099 0.000 2.413 179 E HA 0.264 4.615 4.350 0.000 0.000 0.277 179 E C -1.608 174.931 176.600 -0.103 0.000 0.958 179 E CA -0.765 55.584 56.400 -0.084 0.000 0.779 179 E CB 2.953 32.619 29.700 -0.056 0.000 1.278 179 E HN 0.458 nan 8.360 nan 0.000 0.456 180 E N 2.330 122.481 120.200 -0.081 0.000 2.197 180 E HA 0.230 4.580 4.350 0.000 0.000 0.281 180 E C -1.255 175.324 176.600 -0.035 0.000 0.995 180 E CA -0.301 56.059 56.400 -0.067 0.000 0.808 180 E CB 1.152 30.825 29.700 -0.045 0.000 1.093 180 E HN 0.284 nan 8.360 nan 0.000 0.394 181 K N 4.348 124.734 120.400 -0.024 0.000 2.637 181 K HA 0.098 4.418 4.320 0.000 0.000 0.248 181 K C -1.062 175.539 176.600 0.001 0.000 0.971 181 K CA -0.283 55.995 56.287 -0.015 0.000 0.858 181 K CB 0.766 33.248 32.500 -0.030 0.000 1.170 181 K HN 0.652 nan 8.250 nan 0.000 0.443 182 E N 3.239 123.443 120.200 0.006 0.000 2.210 182 E HA -0.354 3.996 4.350 0.000 0.000 0.201 182 E C -0.461 176.159 176.600 0.033 0.000 1.339 182 E CA 0.728 57.131 56.400 0.006 0.000 0.699 182 E CB -1.111 28.577 29.700 -0.019 0.000 1.126 182 E HN 0.898 nan 8.360 nan 0.000 0.355 183 N N -0.638 118.114 118.700 0.087 0.000 2.741 183 N HA -0.210 4.530 4.740 0.000 0.000 0.251 183 N C -0.728 174.946 175.510 0.272 0.000 1.112 183 N CA 1.771 54.943 53.050 0.203 0.000 0.750 183 N CB -0.169 38.408 38.487 0.150 0.000 1.119 183 N HN 0.354 nan 8.380 nan 0.000 0.561 184 K N 0.058 120.544 120.400 0.143 0.000 2.480 184 K HA 0.562 4.882 4.320 0.000 0.000 0.258 184 K C -0.296 176.309 176.600 0.008 0.000 0.990 184 K CA -0.684 55.679 56.287 0.126 0.000 0.857 184 K CB 1.692 34.235 32.500 0.071 0.000 1.384 184 K HN -0.006 nan 8.250 nan 0.000 0.446 185 I N 2.642 123.179 120.570 -0.055 0.000 2.315 185 I HA 0.172 4.343 4.170 0.000 0.000 0.291 185 I C -0.751 175.267 176.117 -0.164 0.000 1.006 185 I CA -0.811 60.370 61.300 -0.198 0.000 1.265 185 I CB 0.890 38.647 38.000 -0.405 0.000 1.387 185 I HN 0.251 nan 8.210 nan 0.000 0.475 186 L N 8.612 129.746 121.223 -0.150 0.000 2.282 186 L HA 0.454 4.794 4.340 0.000 0.000 0.288 186 L C -0.392 176.381 176.870 -0.161 0.000 1.033 186 L CA -0.269 54.491 54.840 -0.133 0.000 0.807 186 L CB 1.513 43.518 42.059 -0.090 0.000 1.209 186 L HN 0.262 nan 8.230 nan 0.000 0.423 187 V N 6.328 126.130 119.914 -0.187 0.000 2.530 187 V HA 0.332 4.452 4.120 0.000 0.000 0.282 187 V C 0.763 176.801 176.094 -0.094 0.000 1.048 187 V CA -0.399 61.782 62.300 -0.197 0.000 0.997 187 V CB 1.001 32.659 31.823 -0.274 0.000 0.987 187 V HN 0.772 nan 8.190 nan 0.000 0.477 188 K N 2.786 123.167 120.400 -0.032 0.000 2.402 188 K HA 0.374 4.694 4.320 0.000 0.000 0.204 188 K C 0.002 176.620 176.600 0.029 0.000 1.056 188 K CA 0.106 56.389 56.287 -0.006 0.000 1.069 188 K CB 1.185 33.684 32.500 -0.001 0.000 0.888 188 K HN 0.699 nan 8.250 nan 0.000 0.546 189 E N 0.918 121.166 120.200 0.080 0.000 2.287 189 E HA 0.173 4.523 4.350 0.000 0.000 0.274 189 E C -1.248 175.445 176.600 0.155 0.000 0.896 189 E CA -0.238 56.221 56.400 0.098 0.000 0.788 189 E CB 1.883 31.643 29.700 0.100 0.000 1.244 189 E HN -0.145 nan 8.360 nan 0.000 0.408 190 T N 1.571 116.174 114.554 0.082 0.000 2.946 190 T HA 0.458 4.808 4.350 0.000 0.000 0.311 190 T C 0.341 175.084 174.700 0.072 0.000 1.063 190 T CA 0.517 62.663 62.100 0.076 0.000 1.139 190 T CB 0.800 69.676 68.868 0.014 0.000 0.994 190 T HN 0.717 nan 8.240 nan 0.000 0.547 191 G N 1.191 110.040 108.800 0.082 0.000 2.317 191 G HA2 0.371 4.331 3.960 0.000 0.000 0.293 191 G HA3 0.371 4.331 3.960 0.000 0.000 0.293 191 G C -2.243 172.572 174.900 -0.143 0.000 1.287 191 G CA -0.984 44.052 45.100 -0.107 0.000 0.850 191 G HN 0.485 nan 8.290 nan 0.000 0.515 192 Y N -0.174 120.075 120.300 -0.084 0.000 2.326 192 Y HA 0.737 5.288 4.550 0.000 0.000 0.337 192 Y C -0.111 175.715 175.900 -0.124 0.000 1.023 192 Y CA -0.256 57.865 58.100 0.034 0.000 1.143 192 Y CB 1.354 39.831 38.460 0.028 0.000 1.183 192 Y HN 0.373 nan 8.280 nan 0.000 0.485 193 F N 2.753 122.854 119.950 0.251 0.000 2.579 193 F HA 0.428 4.955 4.527 0.000 0.000 0.324 193 F C -0.863 175.109 175.800 0.287 0.000 1.058 193 F CA -1.488 56.642 58.000 0.216 0.000 0.944 193 F CB 1.333 40.403 39.000 0.116 0.000 1.245 193 F HN 0.260 nan 8.300 nan 0.000 0.477 194 F N 4.029 124.175 119.950 0.326 0.000 2.361 194 F HA 0.673 5.200 4.527 0.000 0.000 0.364 194 F C -0.917 175.052 175.800 0.281 0.000 1.117 194 F CA -1.011 57.140 58.000 0.251 0.000 1.071 194 F CB 0.210 39.321 39.000 0.186 0.000 1.188 194 F HN 0.240 nan 8.300 nan 0.000 0.464 195 I N 7.533 127.935 120.570 -0.280 0.000 2.460 195 I HA 0.390 4.560 4.170 0.000 0.000 0.298 195 I C -1.090 174.737 176.117 -0.483 0.000 0.989 195 I CA -1.065 60.079 61.300 -0.260 0.000 1.173 195 I CB 1.470 39.469 38.000 -0.002 0.000 1.338 195 I HN 0.607 nan 8.210 nan 0.000 0.456 196 Y N 2.627 122.698 120.300 -0.380 0.000 2.571 196 Y HA 0.917 5.467 4.550 0.000 0.000 0.341 196 Y C -0.530 175.296 175.900 -0.123 0.000 1.076 196 Y CA -1.196 56.666 58.100 -0.396 0.000 1.029 196 Y CB 1.823 40.105 38.460 -0.298 0.000 1.308 196 Y HN 0.630 nan 8.280 nan 0.000 0.461 197 G N 1.691 110.354 108.800 -0.228 0.000 2.755 197 G HA2 0.489 4.449 3.960 0.000 0.000 0.297 197 G HA3 0.489 4.449 3.960 0.000 0.000 0.297 197 G C -2.585 172.104 174.900 -0.352 0.000 1.441 197 G CA -0.949 44.028 45.100 -0.204 0.000 0.964 197 G HN 0.894 nan 8.290 nan 0.000 0.540 198 Q N 0.732 120.192 119.800 -0.566 0.000 2.359 198 Q HA 0.733 5.073 4.340 0.000 0.000 0.274 198 Q C -1.792 173.917 176.000 -0.485 0.000 1.074 198 Q CA -0.729 54.798 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 0.492 nan 8.270 nan 0.000 0.427 199 V N 3.296 123.035 119.914 -0.291 0.000 2.789 199 V HA 0.464 4.584 4.120 0.000 0.000 0.311 199 V C -1.206 174.675 176.094 -0.355 0.000 1.073 199 V CA -0.911 61.147 62.300 -0.404 0.000 0.921 199 V CB 1.872 33.317 31.823 -0.630 0.000 1.009 199 V HN 0.774 nan 8.190 nan 0.000 0.426 200 L N 4.791 125.796 121.223 -0.363 0.000 2.262 200 L HA 0.580 4.920 4.340 0.000 0.000 0.288 200 L C -1.103 175.566 176.870 -0.336 0.000 1.035 200 L CA -0.065 54.649 54.840 -0.210 0.000 0.820 200 L CB 0.418 42.431 42.059 -0.077 0.000 1.204 200 L HN 0.541 nan 8.230 nan 0.000 0.424 201 Y N 2.554 122.861 120.300 0.011 0.000 2.313 201 Y HA 0.432 4.982 4.550 0.000 0.000 0.332 201 Y C 1.335 177.235 175.900 -0.000 0.000 1.071 201 Y CA -0.023 58.077 58.100 -0.001 0.000 1.169 201 Y CB 1.518 39.974 38.460 -0.005 0.000 1.192 201 Y HN 0.674 nan 8.280 nan 0.000 0.487 202 T N -2.340 112.284 114.554 0.118 0.000 3.288 202 T HA 0.125 4.475 4.350 0.000 0.000 0.293 202 T C -0.377 174.366 174.700 0.072 0.000 1.008 202 T CA -0.555 61.589 62.100 0.073 0.000 0.929 202 T CB -0.151 68.737 68.868 0.033 0.000 1.152 202 T HN 0.514 nan 8.240 nan 0.000 0.517 203 D N 1.270 121.733 120.400 0.104 0.000 2.255 203 D HA 0.308 4.948 4.640 0.000 0.000 0.249 203 D C 0.730 177.057 176.300 0.045 0.000 1.078 203 D CA -0.376 53.667 54.000 0.072 0.000 0.896 203 D CB 1.999 42.851 40.800 0.087 0.000 1.194 203 D HN 0.036 nan 8.370 nan 0.000 0.429 204 K N 0.664 121.085 120.400 0.035 0.000 2.365 204 K HA 0.044 4.364 4.320 0.000 0.000 0.197 204 K C 0.343 176.965 176.600 0.036 0.000 1.042 204 K CA 0.245 56.552 56.287 0.032 0.000 0.987 204 K CB -0.029 32.489 32.500 0.031 0.000 0.779 204 K HN 0.351 nan 8.250 nan 0.000 0.484 205 T N 1.065 115.638 114.554 0.032 0.000 2.939 205 T HA -0.132 4.218 4.350 0.000 0.000 0.312 205 T C 0.917 175.644 174.700 0.044 0.000 1.064 205 T CA 0.611 62.744 62.100 0.055 0.000 1.136 205 T CB 0.157 69.034 68.868 0.015 0.000 1.035 205 T HN 0.401 nan 8.240 nan 0.000 0.538 206 Y N 1.415 121.692 120.300 -0.038 0.000 2.298 206 Y HA 0.161 4.711 4.550 0.000 0.000 0.287 206 Y C 0.633 176.499 175.900 -0.056 0.000 1.164 206 Y CA 0.528 58.604 58.100 -0.039 0.000 1.229 206 Y CB 0.066 38.505 38.460 -0.035 0.000 0.977 206 Y HN 0.609 nan 8.280 nan 0.000 0.538 207 A N 1.387 123.659 122.820 -0.913 0.000 2.465 207 A HA 0.647 4.967 4.320 0.000 0.000 0.292 207 A C -0.952 176.291 177.584 -0.568 0.000 1.041 207 A CA -0.923 50.626 52.037 -0.814 0.000 0.718 207 A CB 1.045 19.342 19.000 -1.171 0.000 1.266 207 A HN 0.196 nan 8.150 nan 0.000 0.403 208 M N 0.958 120.255 119.600 -0.506 0.000 2.777 208 M HA 0.896 5.376 4.480 0.000 0.000 0.307 208 M C 0.490 176.304 176.300 -0.811 0.000 1.228 208 M CA -0.104 54.789 55.300 -0.677 0.000 0.871 208 M CB 1.675 33.761 32.600 -0.855 0.000 1.721 208 M HN 1.630 nan 8.290 nan 0.000 0.487 209 G N 0.201 108.416 108.800 -0.976 0.000 2.337 209 G HA2 0.453 4.413 3.960 0.000 0.000 0.298 209 G HA3 0.453 4.413 3.960 0.000 0.000 0.298 209 G C -2.003 172.828 174.900 -0.115 0.000 1.335 209 G CA -0.788 43.986 45.100 -0.544 0.000 0.875 209 G HN 1.087 nan 8.290 nan 0.000 0.579 210 H N -2.094 116.976 119.070 0.000 0.000 2.960 210 H HA 0.838 5.394 4.556 0.000 0.000 0.338 210 H C -0.940 174.366 175.328 -0.038 0.000 1.261 210 H CA -1.303 54.747 56.048 0.003 0.000 1.136 210 H CB 1.567 31.350 29.762 0.036 0.000 1.875 210 H HN 0.557 nan 8.280 nan 0.000 0.550 211 L N 1.404 122.660 121.223 0.056 0.000 2.362 211 L HA 0.477 4.817 4.340 0.000 0.000 0.275 211 L C -0.751 176.120 176.870 0.002 0.000 0.998 211 L CA -0.840 54.001 54.840 0.001 0.000 0.820 211 L CB 2.096 44.138 42.059 -0.028 0.000 1.270 211 L HN 0.524 nan 8.230 nan 0.000 0.415 212 I N 3.250 123.845 120.570 0.043 0.000 2.306 212 I HA 0.252 4.422 4.170 0.000 0.000 0.288 212 I C -0.133 175.992 176.117 0.013 0.000 1.036 212 I CA -0.134 61.189 61.300 0.038 0.000 1.221 212 I CB 0.986 39.114 38.000 0.215 0.000 1.385 212 I HN 0.653 nan 8.210 nan 0.000 0.472 213 Q N 5.936 125.727 119.800 -0.016 0.000 2.248 213 Q HA 0.596 4.936 4.340 0.000 0.000 0.263 213 Q C -0.422 175.571 176.000 -0.012 0.000 1.007 213 Q CA -0.975 54.807 55.803 -0.034 0.000 0.877 213 Q CB 2.713 31.421 28.738 -0.051 0.000 1.315 213 Q HN 0.478 nan 8.270 nan 0.000 0.454 214 R N 1.084 121.559 120.500 -0.041 0.000 2.480 214 R HA 0.312 4.652 4.340 0.000 0.000 0.306 214 R C -1.177 175.098 176.300 -0.043 0.000 0.958 214 R CA -0.564 55.509 56.100 -0.044 0.000 0.861 214 R CB 0.916 31.179 30.300 -0.063 0.000 1.171 214 R HN 0.485 nan 8.270 nan 0.000 0.445 215 K N 4.416 124.790 120.400 -0.043 0.000 2.296 215 K HA 0.197 4.517 4.320 0.000 0.000 0.257 215 K C -0.612 175.956 176.600 -0.054 0.000 1.088 215 K CA -0.477 55.785 56.287 -0.042 0.000 0.980 215 K CB 1.368 33.845 32.500 -0.039 0.000 1.430 215 K HN 0.397 nan 8.250 nan 0.000 0.441 216 K N 1.125 121.498 120.400 -0.044 0.000 2.524 216 K HA -0.066 4.254 4.320 0.000 0.000 0.279 216 K C 1.031 177.596 176.600 -0.058 0.000 0.993 216 K CA -0.173 56.087 56.287 -0.045 0.000 1.030 216 K CB 0.961 33.456 32.500 -0.007 0.000 0.891 216 K HN 0.249 nan 8.250 nan 0.000 0.488 217 V N 3.686 123.539 119.914 -0.102 0.000 2.992 217 V HA -0.060 4.061 4.120 0.000 0.000 0.250 217 V C 0.087 176.179 176.094 -0.002 0.000 1.090 217 V CA 0.923 63.160 62.300 -0.106 0.000 1.101 217 V CB -0.179 31.517 31.823 -0.212 0.000 0.743 217 V HN 0.652 nan 8.190 nan 0.000 0.468 218 H N -0.437 118.578 119.070 -0.092 0.000 2.504 218 H HA 0.616 5.172 4.556 0.000 0.000 0.322 218 H C -1.002 174.194 175.328 -0.218 0.000 1.055 218 H CA -0.765 55.175 56.048 -0.180 0.000 1.231 218 H CB 1.679 31.396 29.762 -0.075 0.000 1.417 218 H HN 0.172 nan 8.280 nan 0.000 0.472 219 V N 4.955 124.694 119.914 -0.291 0.000 2.638 219 V HA 0.305 4.425 4.120 0.000 0.000 0.306 219 V C -0.811 174.991 176.094 -0.486 0.000 1.052 219 V CA -0.815 61.346 62.300 -0.233 0.000 0.885 219 V CB 1.410 33.166 31.823 -0.111 0.000 0.999 219 V HN 0.548 nan 8.190 nan 0.000 0.424 220 F N 1.995 121.951 119.950 0.009 0.000 2.508 220 F HA 0.775 5.302 4.527 0.000 0.000 0.325 220 F C 1.181 176.981 175.800 -0.001 0.000 1.090 220 F CA 0.437 58.436 58.000 -0.003 0.000 0.945 220 F CB 1.840 40.836 39.000 -0.006 0.000 1.156 220 F HN 0.841 nan 8.300 nan 0.000 0.463 221 G N 2.408 111.308 108.800 0.167 0.000 2.672 221 G HA2 -0.396 3.565 3.960 0.000 0.000 0.324 221 G HA3 -0.396 3.565 3.960 0.000 0.000 0.324 221 G C 0.580 175.518 174.900 0.064 0.000 1.286 221 G CA 0.784 45.943 45.100 0.098 0.000 1.004 221 G HN 0.886 nan 8.290 nan 0.000 0.548 222 D N 1.666 122.101 120.400 0.058 0.000 2.352 222 D HA 0.159 4.799 4.640 0.000 0.000 0.236 222 D C 0.716 177.042 176.300 0.044 0.000 1.148 222 D CA 0.493 54.517 54.000 0.040 0.000 0.844 222 D CB -0.307 40.511 40.800 0.031 0.000 0.933 222 D HN 0.675 nan 8.370 nan 0.000 0.507 223 E N 0.191 120.430 120.200 0.064 0.000 2.418 223 E HA 0.181 4.531 4.350 0.000 0.000 0.261 223 E C -0.099 176.524 176.600 0.038 0.000 1.070 223 E CA -0.223 56.216 56.400 0.064 0.000 0.931 223 E CB 1.096 30.859 29.700 0.106 0.000 0.954 223 E HN 0.265 nan 8.360 nan 0.000 0.439 224 L N 2.085 123.326 121.223 0.030 0.000 2.292 224 L HA 0.064 4.404 4.340 0.000 0.000 0.284 224 L C 1.460 178.336 176.870 0.010 0.000 1.065 224 L CA -0.186 54.664 54.840 0.016 0.000 0.806 224 L CB 1.399 43.465 42.059 0.013 0.000 1.175 224 L HN 0.616 nan 8.230 nan 0.000 0.431 225 S N 2.780 118.480 115.700 0.001 0.000 2.453 225 S HA -0.025 4.445 4.470 0.000 0.000 0.231 225 S C 0.321 174.912 174.600 -0.014 0.000 1.005 225 S CA 0.183 58.378 58.200 -0.009 0.000 0.949 225 S CB -0.073 63.117 63.200 -0.017 0.000 0.774 225 S HN 0.398 nan 8.310 nan 0.000 0.510 226 L N 2.189 123.404 121.223 -0.013 0.000 2.305 226 L HA 0.635 4.975 4.340 0.000 0.000 0.284 226 L C -1.139 175.716 176.870 -0.025 0.000 1.013 226 L CA -0.554 54.273 54.840 -0.022 0.000 0.819 226 L CB 1.786 43.832 42.059 -0.023 0.000 1.227 226 L HN 0.019 nan 8.230 nan 0.000 0.417 227 V N 3.401 123.292 119.914 -0.038 0.000 2.555 227 V HA 0.490 4.611 4.120 0.000 0.000 0.302 227 V C -0.028 176.020 176.094 -0.076 0.000 1.038 227 V CA -0.606 61.663 62.300 -0.051 0.000 0.887 227 V CB 2.124 33.914 31.823 -0.054 0.000 0.991 227 V HN 0.759 nan 8.190 nan 0.000 0.434 228 T N 6.114 120.618 114.554 -0.083 0.000 2.727 228 T HA 0.400 4.750 4.350 0.000 0.000 0.298 228 T C 1.178 175.761 174.700 -0.194 0.000 0.942 228 T CA -0.193 61.845 62.100 -0.104 0.000 0.997 228 T CB 0.775 69.603 68.868 -0.066 0.000 0.917 228 T HN 0.419 nan 8.240 nan 0.000 0.487 229 L N 2.356 123.396 121.223 -0.306 0.000 2.049 229 L HA 0.263 4.604 4.340 0.000 0.000 0.203 229 L C -0.124 176.143 176.870 -1.005 0.000 1.074 229 L CA 1.151 55.549 54.840 -0.736 0.000 0.749 229 L CB 0.022 41.540 42.059 -0.901 0.000 0.907 229 L HN 0.527 nan 8.230 nan 0.000 0.439 230 F N -1.049 118.891 119.950 -0.017 0.000 2.601 230 F HA 0.514 5.041 4.527 0.000 0.000 0.309 230 F C -0.248 175.516 175.800 -0.061 0.000 1.089 230 F CA -1.031 56.951 58.000 -0.030 0.000 0.940 230 F CB 1.477 40.457 39.000 -0.033 0.000 1.273 230 F HN -0.145 nan 8.300 nan 0.000 0.450 231 R N 0.841 121.400 120.500 0.097 0.000 2.574 231 R HA 0.804 5.144 4.340 0.000 0.000 0.288 231 R C -2.025 174.206 176.300 -0.115 0.000 1.004 231 R CA -0.515 55.557 56.100 -0.047 0.000 0.895 231 R CB 1.410 31.676 30.300 -0.057 0.000 1.191 231 R HN 0.809 nan 8.270 nan 0.000 0.444 232 c N 4.702 123.116 118.600 -0.310 0.000 2.358 232 c HA 0.800 5.370 4.570 0.000 0.000 0.342 232 c C -0.140 173.771 174.090 -0.299 0.000 1.234 232 c CA -0.525 55.617 56.329 -0.312 0.000 1.969 232 c CB 0.407 42.612 42.510 -0.509 0.000 2.346 232 c HN 0.912 nan 8.230 nan 0.000 0.525 233 I N 5.034 125.488 120.570 -0.194 0.000 2.680 233 I HA 0.403 4.573 4.170 0.000 0.000 0.291 233 I C -1.742 174.271 176.117 -0.173 0.000 1.244 233 I CA -0.137 61.032 61.300 -0.219 0.000 1.042 233 I CB 1.745 39.630 38.000 -0.192 0.000 1.277 233 I HN 0.578 nan 8.210 nan 0.000 0.423 234 Q N 5.617 125.282 119.800 -0.225 0.000 2.347 234 Q HA 0.443 4.783 4.340 0.000 0.000 0.271 234 Q C -1.263 174.622 176.000 -0.193 0.000 1.064 234 Q CA -0.866 54.843 55.803 -0.156 0.000 0.800 234 Q CB 2.671 31.357 28.738 -0.087 0.000 1.304 234 Q HN 0.611 nan 8.270 nan 0.000 0.438 235 N N 2.273 120.895 118.700 -0.130 0.000 2.520 235 N HA 0.283 5.023 4.740 0.000 0.000 0.273 235 N C -0.321 175.141 175.510 -0.080 0.000 1.155 235 N CA 0.203 53.180 53.050 -0.122 0.000 0.967 235 N CB 0.716 39.172 38.487 -0.052 0.000 1.092 235 N HN 0.388 nan 8.380 nan 0.000 0.457 236 M N 2.393 121.948 119.600 -0.076 0.000 2.578 236 M HA 0.502 4.982 4.480 0.000 0.000 0.321 236 M C -1.962 174.342 176.300 0.007 0.000 1.182 236 M CA -1.983 53.300 55.300 -0.028 0.000 0.965 236 M CB 1.065 33.644 32.600 -0.035 0.000 1.694 236 M HN 0.302 nan 8.290 nan 0.000 0.461 237 P HA 0.366 nan 4.420 nan 0.000 0.297 237 P C -0.422 176.894 177.300 0.028 0.000 1.307 237 P CA -0.238 62.876 63.100 0.024 0.000 0.773 237 P CB 1.339 33.052 31.700 0.022 0.000 1.265 238 E N -1.226 118.989 120.200 0.026 0.000 2.472 238 E HA 0.076 4.426 4.350 0.000 0.000 0.196 238 E C -0.166 176.447 176.600 0.022 0.000 1.033 238 E CA 0.416 56.831 56.400 0.026 0.000 0.886 238 E CB 0.257 29.971 29.700 0.023 0.000 0.944 238 E HN 0.515 nan 8.360 nan 0.000 0.492 239 T N -1.096 113.470 114.554 0.021 0.000 2.881 239 T HA 0.457 4.807 4.350 0.000 0.000 0.291 239 T C 0.064 174.777 174.700 0.021 0.000 0.990 239 T CA -0.828 61.284 62.100 0.019 0.000 0.976 239 T CB 1.171 70.049 68.868 0.017 0.000 0.970 239 T HN 0.099 nan 8.240 nan 0.000 0.438 240 L N 0.630 121.866 121.223 0.022 0.000 3.664 240 L HA -0.095 4.245 4.340 0.000 0.000 0.560 240 L C -2.439 174.449 176.870 0.029 0.000 1.285 240 L CA -0.596 54.259 54.840 0.024 0.000 0.864 240 L CB -1.487 40.585 42.059 0.021 0.000 1.512 240 L HN 0.520 nan 8.230 nan 0.000 0.853 241 P HA 0.223 nan 4.420 nan 0.000 0.271 241 P C -0.435 176.896 177.300 0.051 0.000 1.233 241 P CA 0.165 63.290 63.100 0.042 0.000 0.764 241 P CB 0.582 32.310 31.700 0.046 0.000 0.825 242 N N 2.311 121.044 118.700 0.055 0.000 2.751 242 N HA 0.216 4.956 4.740 0.000 0.000 0.234 242 N C -1.320 174.233 175.510 0.073 0.000 1.403 242 N CA -0.470 52.616 53.050 0.060 0.000 0.747 242 N CB 0.260 38.774 38.487 0.045 0.000 1.326 242 N HN 0.188 nan 8.380 nan 0.000 0.532 243 N N 0.485 119.250 118.700 0.108 0.000 2.354 243 N HA 0.358 5.098 4.740 0.000 0.000 0.287 243 N C -0.666 174.951 175.510 0.179 0.000 1.016 243 N CA -0.367 52.757 53.050 0.123 0.000 0.871 243 N CB 1.720 40.271 38.487 0.107 0.000 1.299 243 N HN 0.414 nan 8.380 nan 0.000 0.482 244 S N 0.304 116.090 115.700 0.143 0.000 2.672 244 S HA 0.588 5.058 4.470 0.000 0.000 0.276 244 S C -0.197 174.529 174.600 0.209 0.000 1.207 244 S CA -0.560 57.729 58.200 0.148 0.000 1.002 244 S CB 1.427 64.696 63.200 0.114 0.000 0.998 244 S HN 0.550 nan 8.310 nan 0.000 0.542 245 c N 2.469 121.222 118.600 0.255 0.000 2.505 245 c HA 0.646 5.216 4.570 0.000 0.000 0.342 245 c C -1.432 172.853 174.090 0.325 0.000 1.121 245 c CA -0.581 55.923 56.329 0.292 0.000 1.306 245 c CB -0.167 42.575 42.510 0.386 0.000 1.897 245 c HN 0.910 nan 8.230 nan 0.000 0.446 246 Y N 3.725 124.102 120.300 0.129 0.000 2.429 246 Y HA 0.768 5.319 4.550 0.000 0.000 0.342 246 Y C -0.146 175.810 175.900 0.093 0.000 1.004 246 Y CA -0.052 58.120 58.100 0.119 0.000 1.075 246 Y CB 1.727 40.256 38.460 0.116 0.000 1.214 246 Y HN 0.616 nan 8.280 nan 0.000 0.455 247 S N 3.601 119.109 115.700 -0.319 0.000 2.535 247 S HA 0.907 5.377 4.470 0.000 0.000 0.272 247 S C -1.827 172.460 174.600 -0.522 0.000 1.149 247 S CA 0.021 58.094 58.200 -0.211 0.000 0.888 247 S CB 0.823 63.970 63.200 -0.089 0.000 1.110 247 S HN 1.283 nan 8.310 nan 0.000 0.463 248 A N 2.160 124.709 122.820 -0.453 0.000 2.604 248 A HA 0.977 5.297 4.320 0.000 0.000 0.295 248 A C -0.135 176.938 177.584 -0.852 0.000 1.067 248 A CA -0.122 51.488 52.037 -0.711 0.000 0.683 248 A CB 1.140 19.868 19.000 -0.454 0.000 1.281 248 A HN 1.601 nan 8.150 nan 0.000 0.407 249 G N -0.429 107.610 108.800 -1.268 0.000 2.606 249 G HA2 0.589 4.549 3.960 0.000 0.000 0.300 249 G HA3 0.589 4.549 3.960 0.000 0.000 0.300 249 G C -1.540 173.329 174.900 -0.053 0.000 1.360 249 G CA -0.584 44.127 45.100 -0.648 0.000 0.783 249 G HN 0.786 nan 8.290 nan 0.000 0.484 250 I N 0.638 121.425 120.570 0.361 0.000 2.460 250 I HA 0.678 4.848 4.170 0.000 0.000 0.298 250 I C 0.355 176.751 176.117 0.466 0.000 0.989 250 I CA -0.693 60.861 61.300 0.424 0.000 1.173 250 I CB 1.885 40.093 38.000 0.347 0.000 1.338 250 I HN 0.739 nan 8.210 nan 0.000 0.456 251 A N 4.730 127.809 122.820 0.432 0.000 2.572 251 A HA 0.688 5.008 4.320 0.000 0.000 0.295 251 A C -1.183 176.612 177.584 0.351 0.000 1.072 251 A CA -0.761 51.473 52.037 0.328 0.000 0.691 251 A CB 1.843 20.967 19.000 0.207 0.000 1.291 251 A HN 0.603 nan 8.150 nan 0.000 0.404 252 K N 1.415 121.957 120.400 0.236 0.000 2.227 252 K HA 0.691 5.011 4.320 0.000 0.000 0.280 252 K C -1.424 175.199 176.600 0.037 0.000 1.041 252 K CA 0.055 56.370 56.287 0.047 0.000 0.905 252 K CB 0.255 32.700 32.500 -0.091 0.000 1.068 252 K HN 0.559 nan 8.250 nan 0.000 0.470 253 L N 2.856 124.123 121.223 0.074 0.000 2.362 253 L HA 0.508 4.848 4.340 0.000 0.000 0.271 253 L C -0.344 176.519 176.870 -0.011 0.000 1.002 253 L CA -1.194 53.635 54.840 -0.018 0.000 0.818 253 L CB 2.028 43.962 42.059 -0.208 0.000 1.298 253 L HN 0.660 nan 8.230 nan 0.000 0.420 254 E N 1.249 121.406 120.200 -0.071 0.000 2.214 254 E HA 0.133 4.483 4.350 0.000 0.000 0.274 254 E C -0.625 175.905 176.600 -0.117 0.000 0.977 254 E CA -0.560 55.790 56.400 -0.085 0.000 0.827 254 E CB 1.390 31.012 29.700 -0.130 0.000 1.130 254 E HN 0.447 nan 8.360 nan 0.000 0.394 255 E N 2.241 122.388 120.200 -0.087 0.000 2.491 255 E HA 0.080 4.430 4.350 0.000 0.000 0.250 255 E C 0.239 176.754 176.600 -0.140 0.000 1.061 255 E CA 1.125 57.476 56.400 -0.082 0.000 0.942 255 E CB -0.329 29.347 29.700 -0.041 0.000 0.957 255 E HN 0.782 nan 8.360 nan 0.000 0.480 256 G N 4.296 113.018 108.800 -0.130 0.000 2.336 256 G HA2 -0.181 3.779 3.960 0.000 0.000 0.194 256 G HA3 -0.181 3.779 3.960 0.000 0.000 0.194 256 G C -0.128 174.689 174.900 -0.139 0.000 0.999 256 G CA -0.099 44.920 45.100 -0.135 0.000 0.669 256 G HN 0.605 nan 8.290 nan 0.000 0.482 257 D N 1.401 121.708 120.400 -0.156 0.000 2.357 257 D HA 0.516 5.157 4.640 0.000 0.000 0.242 257 D C 0.481 176.702 176.300 -0.132 0.000 1.153 257 D CA 0.486 54.402 54.000 -0.140 0.000 0.918 257 D CB 0.787 41.498 40.800 -0.148 0.000 1.181 257 D HN 0.539 nan 8.370 nan 0.000 0.435 258 E N 0.190 120.328 120.200 -0.103 0.000 2.266 258 E HA 0.463 4.814 4.350 0.000 0.000 0.268 258 E C -0.658 175.908 176.600 -0.056 0.000 0.879 258 E CA -0.682 55.667 56.400 -0.085 0.000 0.762 258 E CB 2.068 31.736 29.700 -0.053 0.000 1.199 258 E HN 0.181 nan 8.360 nan 0.000 0.422 259 L N 2.789 123.987 121.223 -0.041 0.000 2.325 259 L HA 0.437 4.777 4.340 0.000 0.000 0.278 259 L C -0.280 176.713 176.870 0.205 0.000 1.023 259 L CA -0.624 54.251 54.840 0.059 0.000 0.811 259 L CB 1.357 43.426 42.059 0.017 0.000 1.249 259 L HN 0.556 nan 8.230 nan 0.000 0.431 260 Q N 3.149 123.072 119.800 0.206 0.000 2.379 260 Q HA 0.631 4.971 4.340 0.000 0.000 0.278 260 Q C -1.562 174.393 176.000 -0.074 0.000 1.068 260 Q CA -0.879 55.035 55.803 0.184 0.000 0.816 260 Q CB 2.998 31.854 28.738 0.196 0.000 1.387 260 Q HN 0.598 nan 8.270 nan 0.000 0.413 261 L N 1.884 122.945 121.223 -0.269 0.000 2.298 261 L HA 0.876 5.216 4.340 0.000 0.000 0.284 261 L C -1.364 175.354 176.870 -0.254 0.000 1.013 261 L CA -0.517 54.061 54.840 -0.436 0.000 0.824 261 L CB 1.242 42.796 42.059 -0.842 0.000 1.221 261 L HN 0.922 nan 8.230 nan 0.000 0.418 262 A N 6.314 128.944 122.820 -0.317 0.000 2.355 262 A HA 0.702 5.022 4.320 0.000 0.000 0.317 262 A C -0.779 176.647 177.584 -0.263 0.000 1.094 262 A CA -0.579 51.094 52.037 -0.607 0.000 0.764 262 A CB 1.074 19.588 19.000 -0.811 0.000 1.230 262 A HN 0.714 nan 8.150 nan 0.000 0.448 263 I N 4.056 124.480 120.570 -0.245 0.000 2.306 263 I HA 0.274 4.444 4.170 0.000 0.000 0.288 263 I C -1.916 174.236 176.117 0.058 0.000 1.036 263 I CA -1.937 59.362 61.300 -0.002 0.000 1.221 263 I CB 1.876 39.907 38.000 0.051 0.000 1.385 263 I HN 0.438 nan 8.210 nan 0.000 0.472 264 P HA 0.136 nan 4.420 nan 0.000 0.235 264 P C -0.631 176.588 177.300 -0.135 0.000 1.765 264 P CA 0.080 63.162 63.100 -0.030 0.000 1.034 264 P CB -0.078 31.629 31.700 0.012 0.000 1.984 265 R N 0.824 121.266 120.500 -0.096 0.000 2.561 265 R HA 0.277 4.617 4.340 0.000 0.000 0.266 265 R C -0.462 175.812 176.300 -0.044 0.000 1.091 265 R CA -0.744 55.312 56.100 -0.073 0.000 0.927 265 R CB 1.743 32.018 30.300 -0.041 0.000 1.240 265 R HN 0.247 nan 8.270 nan 0.000 0.449 266 E N 2.161 122.336 120.200 -0.042 0.000 2.344 266 E HA 0.004 4.354 4.350 0.000 0.000 0.270 266 E C -0.038 176.564 176.600 0.004 0.000 1.021 266 E CA -0.074 56.317 56.400 -0.014 0.000 0.887 266 E CB 0.438 30.127 29.700 -0.018 0.000 0.997 266 E HN 0.392 nan 8.360 nan 0.000 0.429 267 N N 1.577 120.287 118.700 0.017 0.000 2.688 267 N HA -0.218 4.522 4.740 0.000 0.000 0.258 267 N C -1.146 174.374 175.510 0.016 0.000 1.016 267 N CA 0.547 53.607 53.050 0.016 0.000 0.747 267 N CB -0.580 37.914 38.487 0.011 0.000 0.895 267 N HN 0.561 nan 8.380 nan 0.000 0.543 268 A N 1.338 124.171 122.820 0.022 0.000 2.498 268 A HA 0.125 4.445 4.320 0.000 0.000 0.239 268 A C 0.688 178.292 177.584 0.033 0.000 1.068 268 A CA 0.243 52.305 52.037 0.043 0.000 0.766 268 A CB 0.383 19.426 19.000 0.072 0.000 1.003 268 A HN 0.338 nan 8.150 nan 0.000 0.497 269 Q N 1.686 121.519 119.800 0.054 0.000 2.503 269 Q HA 0.407 4.747 4.340 0.000 0.000 0.227 269 Q C -0.157 175.859 176.000 0.027 0.000 1.109 269 Q CA 0.187 56.010 55.803 0.033 0.000 0.922 269 Q CB 0.325 29.086 28.738 0.039 0.000 1.249 269 Q HN 0.722 nan 8.270 nan 0.000 0.530 270 I N -2.423 118.122 120.570 -0.042 0.000 3.170 270 I HA 0.686 4.856 4.170 0.000 0.000 0.312 270 I C -0.071 175.981 176.117 -0.108 0.000 1.085 270 I CA -1.152 60.071 61.300 -0.130 0.000 0.999 270 I CB 2.095 39.943 38.000 -0.254 0.000 1.233 270 I HN 0.108 nan 8.210 nan 0.000 0.467 271 S N 1.323 116.945 115.700 -0.130 0.000 2.525 271 S HA 0.571 5.042 4.470 0.000 0.000 0.290 271 S C 0.007 174.556 174.600 -0.085 0.000 1.152 271 S CA -0.783 57.371 58.200 -0.077 0.000 1.072 271 S CB 0.883 64.054 63.200 -0.048 0.000 1.027 271 S HN 0.619 nan 8.310 nan 0.000 0.500 272 L N 3.243 124.433 121.223 -0.055 0.000 2.928 272 L HA 0.359 4.699 4.340 0.000 0.000 0.246 272 L C -0.366 176.508 176.870 0.007 0.000 1.239 272 L CA -0.262 54.547 54.840 -0.051 0.000 1.035 272 L CB 0.040 42.059 42.059 -0.067 0.000 1.360 272 L HN 0.524 nan 8.230 nan 0.000 0.529 273 D N 0.659 121.077 120.400 0.030 0.000 2.308 273 D HA 0.113 4.753 4.640 0.000 0.000 0.251 273 D C 1.241 177.615 176.300 0.124 0.000 1.127 273 D CA 0.108 54.147 54.000 0.066 0.000 0.876 273 D CB 2.280 43.117 40.800 0.060 0.000 1.176 273 D HN 0.171 nan 8.370 nan 0.000 0.446 274 G N 1.705 110.589 108.800 0.140 0.000 2.586 274 G HA2 -0.211 3.749 3.960 0.000 0.000 0.215 274 G HA3 -0.211 3.749 3.960 0.000 0.000 0.215 274 G C 0.827 175.875 174.900 0.246 0.000 1.128 274 G CA 0.296 45.520 45.100 0.207 0.000 0.774 274 G HN 0.501 nan 8.290 nan 0.000 0.543 275 D N -0.740 119.781 120.400 0.202 0.000 2.349 275 D HA 0.092 4.732 4.640 0.000 0.000 0.214 275 D C 1.453 177.950 176.300 0.327 0.000 1.063 275 D CA -0.077 54.042 54.000 0.198 0.000 0.847 275 D CB 0.410 41.278 40.800 0.112 0.000 0.933 275 D HN 0.171 nan 8.370 nan 0.000 0.513 276 V N -0.614 119.504 119.914 0.340 0.000 3.480 276 V HA 0.182 4.302 4.120 0.000 0.000 0.263 276 V C -0.232 175.952 176.094 0.149 0.000 1.442 276 V CA 0.758 63.218 62.300 0.267 0.000 1.053 276 V CB 0.983 32.884 31.823 0.130 0.000 0.846 276 V HN 0.125 nan 8.190 nan 0.000 0.440 277 T N 2.964 117.636 114.554 0.196 0.000 2.963 277 T HA 0.602 4.952 4.350 0.000 0.000 0.328 277 T C -0.960 173.946 174.700 0.342 0.000 1.048 277 T CA -0.184 61.948 62.100 0.053 0.000 1.033 277 T CB 0.456 69.315 68.868 -0.014 0.000 1.010 277 T HN 0.322 nan 8.240 nan 0.000 0.469 278 F N 1.070 121.185 119.950 0.274 0.000 2.664 278 F HA 0.936 5.463 4.527 0.000 0.000 0.317 278 F C -1.691 174.100 175.800 -0.016 0.000 1.108 278 F CA -2.006 56.117 58.000 0.205 0.000 0.957 278 F CB 1.416 40.528 39.000 0.187 0.000 1.365 278 F HN 0.323 nan 8.300 nan 0.000 0.475 279 F N 0.686 120.404 119.950 -0.387 0.000 2.605 279 F HA 0.811 5.338 4.527 0.000 0.000 0.320 279 F C -0.798 174.573 175.800 -0.714 0.000 1.159 279 F CA -1.124 56.450 58.000 -0.710 0.000 0.999 279 F CB 1.765 40.020 39.000 -1.241 0.000 1.258 279 F HN 0.991 nan 8.300 nan 0.000 0.464 280 G N 2.510 110.573 108.800 -1.229 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 -2.370 171.837 174.900 -1.154 0.000 1.435 280 G CA -0.387 43.963 45.100 -1.250 0.000 0.826 280 G HN 1.147 nan 8.290 nan 0.000 0.491 281 A N -0.447 122.061 122.820 -0.520 0.000 2.475 281 A HA 0.840 5.160 4.320 0.000 0.000 0.301 281 A C -1.665 176.029 177.584 0.182 0.000 1.059 281 A CA -0.629 51.326 52.037 -0.136 0.000 0.710 281 A CB 2.085 20.947 19.000 -0.230 0.000 1.288 281 A HN 1.749 nan 8.150 nan 0.000 0.408 282 L N 0.941 122.397 121.223 0.388 0.000 2.385 282 L HA 0.640 4.980 4.340 0.000 0.000 0.273 282 L C -0.324 176.733 176.870 0.313 0.000 0.990 282 L CA -0.369 54.688 54.840 0.362 0.000 0.821 282 L CB 1.783 44.088 42.059 0.410 0.000 1.279 282 L HN 0.698 nan 8.230 nan 0.000 0.412 283 K N 5.246 125.714 120.400 0.114 0.000 2.276 283 K HA 0.499 4.819 4.320 0.000 0.000 0.285 283 K C -0.998 175.499 176.600 -0.172 0.000 1.062 283 K CA -0.476 55.618 56.287 -0.322 0.000 0.918 283 K CB 0.553 32.769 32.500 -0.473 0.000 1.055 283 K HN 0.754 nan 8.250 nan 0.000 0.477 284 L N 5.195 126.322 121.223 -0.160 0.000 2.417 284 L HA 0.214 4.554 4.340 0.000 0.000 0.268 284 L C 0.637 177.466 176.870 -0.067 0.000 1.158 284 L CA -0.641 54.169 54.840 -0.050 0.000 0.819 284 L CB 0.443 42.514 42.059 0.020 0.000 1.112 284 L HN 0.593 nan 8.230 nan 0.000 0.458 285 L N 0.000 121.201 121.223 -0.036 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