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_0 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 0.002 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 3.540 118.097 114.554 0.005 0.000 2.900 143 T HA 0.485 4.835 4.350 0.000 0.000 0.295 143 T C -0.710 173.998 174.700 0.013 0.000 1.044 143 T CA -0.526 61.581 62.100 0.011 0.000 0.995 143 T CB 2.402 71.282 68.868 0.020 0.000 1.072 143 T HN 0.684 nan 8.240 nan 0.000 0.473 144 Q N 2.415 122.228 119.800 0.021 0.000 2.421 144 Q HA 0.228 4.568 4.340 0.000 0.000 0.242 144 Q C -0.691 175.346 176.000 0.061 0.000 1.024 144 Q CA -0.680 55.139 55.803 0.026 0.000 0.891 144 Q CB 0.603 29.358 28.738 0.028 0.000 1.222 144 Q HN 0.516 nan 8.270 nan 0.000 0.483 145 D N 1.730 122.164 120.400 0.057 0.000 2.357 145 D HA 0.245 4.885 4.640 0.000 0.000 0.242 145 D C -0.089 176.290 176.300 0.131 0.000 1.153 145 D CA 0.047 54.102 54.000 0.092 0.000 0.918 145 D CB 0.801 41.651 40.800 0.083 0.000 1.181 145 D HN 0.606 nan 8.370 nan 0.000 0.435 146 C N -0.115 119.266 119.300 0.134 0.000 3.289 146 C HA 0.751 5.212 4.460 0.000 0.000 0.354 146 C C -1.227 173.705 174.990 -0.096 0.000 1.201 146 C CA -1.177 57.908 59.018 0.111 0.000 1.199 146 C CB 0.044 27.919 27.740 0.225 0.000 1.511 146 C HN 0.691 nan 8.230 nan 0.000 0.506 147 L N 1.359 122.423 121.223 -0.265 0.000 2.445 147 L HA 0.806 5.146 4.340 0.000 0.000 0.262 147 L C -0.990 175.506 176.870 -0.624 0.000 0.974 147 L CA -0.072 54.439 54.840 -0.549 0.000 0.822 147 L CB 2.028 43.870 42.059 -0.361 0.000 1.339 147 L HN 1.043 nan 8.230 nan 0.000 0.409 148 Q N 3.698 123.019 119.800 -0.799 0.000 2.372 148 Q HA 0.698 5.038 4.340 0.000 0.000 0.273 148 Q C -2.117 173.688 176.000 -0.326 0.000 1.078 148 Q CA -0.722 54.796 55.803 -0.475 0.000 0.806 148 Q CB 2.421 31.022 28.738 -0.228 0.000 1.332 148 Q HN 0.729 nan 8.270 nan 0.000 0.435 149 L N 4.360 125.417 121.223 -0.277 0.000 2.370 149 L HA 0.702 5.042 4.340 0.000 0.000 0.266 149 L C -0.445 176.475 176.870 0.084 0.000 1.002 149 L CA -1.056 53.697 54.840 -0.145 0.000 0.818 149 L CB 2.005 43.834 42.059 -0.384 0.000 1.325 149 L HN 0.672 nan 8.230 nan 0.000 0.418 150 I N -0.878 119.888 120.570 0.327 0.000 2.828 150 I HA 0.821 4.991 4.170 0.000 0.000 0.302 150 I C 0.033 176.492 176.117 0.570 0.000 1.101 150 I CA -1.014 60.572 61.300 0.477 0.000 1.031 150 I CB 2.066 40.248 38.000 0.303 0.000 1.231 150 I HN 0.625 nan 8.210 nan 0.000 0.427 151 A N 2.463 125.556 122.820 0.454 0.000 2.540 151 A HA 0.099 4.419 4.320 0.000 0.000 0.239 151 A C -0.279 177.355 177.584 0.083 0.000 1.061 151 A CA 0.303 52.406 52.037 0.110 0.000 0.758 151 A CB -0.144 18.845 19.000 -0.018 0.000 0.991 151 A HN 0.807 nan 8.150 nan 0.000 0.502 152 D N 1.639 122.040 120.400 0.002 0.000 2.467 152 D HA 0.297 4.937 4.640 0.000 0.000 0.220 152 D C 1.202 177.492 176.300 -0.018 0.000 1.103 152 D CA 0.321 54.331 54.000 0.016 0.000 0.886 152 D CB 0.358 41.169 40.800 0.019 0.000 1.025 152 D HN 0.378 nan 8.370 nan 0.000 0.514 153 S N 2.661 118.361 115.700 -0.001 0.000 2.537 153 S HA -0.112 4.358 4.470 0.000 0.000 0.240 153 S C 1.116 175.710 174.600 -0.010 0.000 0.981 153 S CA 0.377 58.571 58.200 -0.010 0.000 0.948 153 S CB 0.004 63.207 63.200 0.004 0.000 0.759 153 S HN 0.467 nan 8.310 nan 0.000 0.531 154 E N 1.096 121.293 120.200 -0.005 0.000 2.479 154 E HA 0.183 4.533 4.350 0.000 0.000 0.193 154 E C -0.121 176.472 176.600 -0.011 0.000 1.049 154 E CA 0.269 56.667 56.400 -0.004 0.000 0.870 154 E CB 0.391 30.094 29.700 0.005 0.000 0.944 154 E HN 0.446 nan 8.360 nan 0.000 0.492 155 T N 2.183 116.723 114.554 -0.023 0.000 2.907 155 T HA 0.404 4.754 4.350 0.000 0.000 0.292 155 T C -2.571 172.103 174.700 -0.043 0.000 1.043 155 T CA -1.349 60.732 62.100 -0.031 0.000 1.003 155 T CB 2.649 71.496 68.868 -0.035 0.000 1.084 155 T HN -0.064 nan 8.240 nan 0.000 0.483 156 P HA 0.272 nan 4.420 nan 0.000 0.284 156 P C -0.184 177.085 177.300 -0.053 0.000 1.258 156 P CA -0.476 62.600 63.100 -0.040 0.000 0.824 156 P CB 0.305 31.990 31.700 -0.026 0.000 1.038 157 T N -0.298 114.223 114.554 -0.056 0.000 2.946 157 T HA 0.183 4.533 4.350 0.000 0.000 0.311 157 T C 0.693 175.381 174.700 -0.021 0.000 1.063 157 T CA -0.335 61.729 62.100 -0.060 0.000 1.139 157 T CB -0.293 68.544 68.868 -0.051 0.000 0.994 157 T HN 0.210 nan 8.240 nan 0.000 0.547 158 I N 2.952 123.523 120.570 0.001 0.000 2.371 158 I HA 0.165 4.335 4.170 0.000 0.000 0.290 158 I C 0.557 176.743 176.117 0.114 0.000 1.028 158 I CA -0.642 60.679 61.300 0.036 0.000 1.345 158 I CB 0.878 38.886 38.000 0.014 0.000 1.407 158 I HN 0.534 nan 8.210 nan 0.000 0.501 159 Q N 6.881 126.730 119.800 0.080 0.000 2.307 159 Q HA 0.387 4.727 4.340 0.000 0.000 0.262 159 Q C -0.586 175.483 176.000 0.116 0.000 0.961 159 Q CA -0.382 55.488 55.803 0.111 0.000 0.882 159 Q CB 2.168 30.943 28.738 0.061 0.000 1.264 159 Q HN 0.518 nan 8.270 nan 0.000 0.446 160 K N 0.838 121.359 120.400 0.202 0.000 3.278 160 K HA 0.279 4.599 4.320 0.000 0.000 0.200 160 K C -0.308 176.417 176.600 0.208 0.000 1.107 160 K CA -0.258 56.133 56.287 0.174 0.000 0.923 160 K CB 1.042 33.635 32.500 0.155 0.000 0.787 160 K HN 0.933 nan 8.250 nan 0.000 0.481 161 G N 1.009 109.889 108.800 0.133 0.000 3.106 161 G HA2 -0.284 3.676 3.960 0.000 0.000 0.352 161 G HA3 -0.284 3.676 3.960 0.000 0.000 0.352 161 G C 0.374 175.315 174.900 0.069 0.000 0.563 161 G CA 0.382 45.533 45.100 0.086 0.000 0.945 161 G HN 0.357 nan 8.290 nan 0.000 0.470 162 S N 0.206 115.884 115.700 -0.038 0.000 1.811 162 S HA -0.263 4.207 4.470 0.000 0.000 0.234 162 S C 0.804 175.209 174.600 -0.326 0.000 0.947 162 S CA 2.087 60.150 58.200 -0.228 0.000 1.485 162 S CB -1.250 61.726 63.200 -0.372 0.000 1.892 162 S HN 1.372 nan 8.310 nan 0.000 0.542 163 Y N 1.059 121.384 120.300 0.042 0.000 2.528 163 Y HA 0.640 5.190 4.550 0.000 0.000 0.335 163 Y C 0.526 176.438 175.900 0.019 0.000 1.093 163 Y CA -0.596 57.493 58.100 -0.018 0.000 1.134 163 Y CB 1.697 40.138 38.460 -0.031 0.000 1.253 163 Y HN -0.002 nan 8.280 nan 0.000 0.478 164 T N 2.992 117.579 114.554 0.056 0.000 2.841 164 T HA 0.498 4.848 4.350 0.000 0.000 0.285 164 T C -1.278 173.343 174.700 -0.131 0.000 0.991 164 T CA -0.684 61.449 62.100 0.054 0.000 0.966 164 T CB 0.260 69.136 68.868 0.014 0.000 0.962 164 T HN 0.205 nan 8.240 nan 0.000 0.438 165 F N 1.573 121.499 119.950 -0.040 0.000 2.450 165 F HA 0.568 5.095 4.527 0.000 0.000 0.332 165 F C 0.322 175.973 175.800 -0.248 0.000 1.093 165 F CA -1.163 56.770 58.000 -0.111 0.000 1.003 165 F CB 1.193 40.142 39.000 -0.084 0.000 1.151 165 F HN 0.189 nan 8.300 nan 0.000 0.474 166 V N 4.642 124.378 119.914 -0.297 0.000 2.583 166 V HA 0.244 4.364 4.120 0.000 0.000 0.287 166 V C -1.997 173.577 176.094 -0.867 0.000 1.051 166 V CA -1.609 60.281 62.300 -0.683 0.000 1.010 166 V CB 0.956 32.063 31.823 -1.193 0.000 0.988 166 V HN 0.490 nan 8.190 nan 0.000 0.478 167 P HA 0.136 nan 4.420 nan 0.000 0.284 167 P C -0.898 176.170 177.300 -0.386 0.000 1.343 167 P CA -0.352 62.524 63.100 -0.373 0.000 0.826 167 P CB 0.230 31.814 31.700 -0.193 0.000 0.956 168 W N 4.067 125.392 121.300 0.041 0.000 2.237 168 W HA 0.453 5.113 4.660 0.000 0.000 0.335 168 W C 0.138 176.678 176.519 0.035 0.000 1.230 168 W CA -0.768 56.606 57.345 0.049 0.000 1.253 168 W CB 0.781 30.285 29.460 0.074 0.000 1.129 168 W HN 0.206 nan 8.180 nan 0.000 0.590 169 L N 3.710 125.148 121.223 0.359 0.000 2.410 169 L HA 0.469 4.809 4.340 0.000 0.000 0.270 169 L C -0.998 175.975 176.870 0.171 0.000 0.983 169 L CA -1.083 53.877 54.840 0.200 0.000 0.822 169 L CB 1.342 43.494 42.059 0.154 0.000 1.285 169 L HN 0.362 nan 8.230 nan 0.000 0.409 170 L N 3.357 124.640 121.223 0.101 0.000 2.534 170 L HA 0.200 4.540 4.340 0.000 0.000 0.271 170 L C 1.197 178.107 176.870 0.066 0.000 1.178 170 L CA 1.013 55.880 54.840 0.045 0.000 0.907 170 L CB 0.995 43.065 42.059 0.017 0.000 1.164 170 L HN 0.898 nan 8.230 nan 0.000 0.482 171 S N 5.151 120.882 115.700 0.051 0.000 2.356 171 S HA 0.193 4.663 4.470 0.000 0.000 0.219 171 S C 0.054 174.796 174.600 0.237 0.000 1.036 171 S CA 0.740 59.023 58.200 0.139 0.000 0.965 171 S CB -0.054 63.245 63.200 0.164 0.000 0.864 171 S HN 0.685 nan 8.310 nan 0.000 0.471 172 F N -0.205 119.751 119.950 0.010 0.000 2.725 172 F HA 0.605 5.132 4.527 0.000 0.000 0.311 172 F C -1.385 174.415 175.800 -0.000 0.000 1.121 172 F CA -1.198 56.806 58.000 0.008 0.000 0.978 172 F CB 0.909 39.915 39.000 0.010 0.000 1.274 172 F HN -0.058 nan 8.300 nan 0.000 0.440 173 K N 3.889 124.312 120.400 0.039 0.000 2.507 173 K HA 0.573 4.893 4.320 0.000 0.000 0.252 173 K C -1.710 174.979 176.600 0.148 0.000 0.943 173 K CA -0.753 55.493 56.287 -0.069 0.000 0.808 173 K CB 1.934 34.402 32.500 -0.053 0.000 1.142 173 K HN 1.020 nan 8.250 nan 0.000 0.426 174 R N 3.088 123.691 120.500 0.171 0.000 2.494 174 R HA 0.512 4.852 4.340 0.000 0.000 0.305 174 R C -0.340 176.029 176.300 0.113 0.000 0.959 174 R CA 0.485 56.708 56.100 0.205 0.000 0.864 174 R CB 1.493 31.987 30.300 0.323 0.000 1.159 174 R HN 0.957 nan 8.270 nan 0.000 0.446 175 G N 1.440 110.290 108.800 0.083 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 0.044 174.971 174.900 0.045 0.000 1.339 175 G CA 0.012 45.148 45.100 0.060 0.000 0.884 175 G HN 0.762 nan 8.290 nan 0.000 0.559 176 S N -1.663 114.062 115.700 0.041 0.000 2.733 176 S HA 0.598 5.068 4.470 0.000 0.000 0.247 176 S C 1.977 176.600 174.600 0.039 0.000 1.043 176 S CA 1.091 59.311 58.200 0.032 0.000 1.066 176 S CB 0.894 64.109 63.200 0.026 0.000 1.045 176 S HN 2.118 nan 8.310 nan 0.000 0.586 177 A N 1.485 124.346 122.820 0.067 0.000 2.016 177 A HA 0.491 4.811 4.320 0.000 0.000 0.217 177 A C 0.720 178.358 177.584 0.091 0.000 1.162 177 A CA 0.538 52.643 52.037 0.114 0.000 0.662 177 A CB -0.228 18.887 19.000 0.191 0.000 0.812 177 A HN 0.544 nan 8.150 nan 0.000 0.450 178 L N -0.885 120.362 121.223 0.040 0.000 2.354 178 L HA 0.624 4.964 4.340 0.000 0.000 0.269 178 L C -0.481 176.345 176.870 -0.074 0.000 1.005 178 L CA -0.528 54.282 54.840 -0.049 0.000 0.819 178 L CB 2.163 44.175 42.059 -0.080 0.000 1.311 178 L HN 0.199 nan 8.230 nan 0.000 0.423 179 E N 0.650 120.788 120.200 -0.103 0.000 2.408 179 E HA 0.269 4.619 4.350 0.000 0.000 0.275 179 E C -1.607 174.929 176.600 -0.106 0.000 0.935 179 E CA -0.764 55.584 56.400 -0.087 0.000 0.775 179 E CB 2.963 32.628 29.700 -0.058 0.000 1.277 179 E HN 0.458 nan 8.360 nan 0.000 0.455 180 E N 2.296 122.446 120.200 -0.083 0.000 2.197 180 E HA 0.234 4.584 4.350 0.000 0.000 0.281 180 E C -1.263 175.315 176.600 -0.037 0.000 0.995 180 E CA -0.320 56.039 56.400 -0.069 0.000 0.808 180 E CB 1.170 30.843 29.700 -0.046 0.000 1.093 180 E HN 0.283 nan 8.360 nan 0.000 0.394 181 K N 4.347 124.731 120.400 -0.026 0.000 2.637 181 K HA 0.099 4.419 4.320 0.000 0.000 0.248 181 K C -1.060 175.540 176.600 -0.001 0.000 0.971 181 K CA -0.277 56.000 56.287 -0.017 0.000 0.858 181 K CB 0.759 33.240 32.500 -0.032 0.000 1.170 181 K HN 0.657 nan 8.250 nan 0.000 0.443 182 E N 3.230 123.433 120.200 0.005 0.000 2.228 182 E HA -0.353 3.997 4.350 0.000 0.000 0.213 182 E C -0.463 176.156 176.600 0.032 0.000 1.282 182 E CA 0.726 57.128 56.400 0.004 0.000 0.707 182 E CB -1.115 28.572 29.700 -0.020 0.000 1.150 182 E HN 0.901 nan 8.360 nan 0.000 0.362 183 N N -0.666 118.086 118.700 0.086 0.000 2.741 183 N HA -0.209 4.531 4.740 0.000 0.000 0.251 183 N C -0.714 174.956 175.510 0.268 0.000 1.112 183 N CA 1.769 54.939 53.050 0.200 0.000 0.750 183 N CB -0.169 38.405 38.487 0.146 0.000 1.119 183 N HN 0.352 nan 8.380 nan 0.000 0.561 184 K N 0.051 120.535 120.400 0.140 0.000 2.480 184 K HA 0.568 4.888 4.320 0.000 0.000 0.258 184 K C -0.297 176.303 176.600 0.001 0.000 0.990 184 K CA -0.683 55.676 56.287 0.121 0.000 0.857 184 K CB 1.686 34.227 32.500 0.069 0.000 1.384 184 K HN -0.006 nan 8.250 nan 0.000 0.446 185 I N 2.633 123.164 120.570 -0.065 0.000 2.315 185 I HA 0.180 4.350 4.170 0.000 0.000 0.291 185 I C -0.768 175.246 176.117 -0.172 0.000 1.006 185 I CA -0.824 60.352 61.300 -0.207 0.000 1.265 185 I CB 0.922 38.670 38.000 -0.420 0.000 1.387 185 I HN 0.254 nan 8.210 nan 0.000 0.475 186 L N 8.594 129.724 121.223 -0.156 0.000 2.282 186 L HA 0.459 4.799 4.340 0.000 0.000 0.288 186 L C -0.398 176.372 176.870 -0.167 0.000 1.033 186 L CA -0.270 54.487 54.840 -0.138 0.000 0.807 186 L CB 1.519 43.522 42.059 -0.093 0.000 1.209 186 L HN 0.264 nan 8.230 nan 0.000 0.423 187 V N 6.284 126.082 119.914 -0.192 0.000 2.530 187 V HA 0.331 4.451 4.120 0.000 0.000 0.282 187 V C 0.763 176.799 176.094 -0.097 0.000 1.048 187 V CA -0.398 61.780 62.300 -0.203 0.000 0.997 187 V CB 1.005 32.663 31.823 -0.275 0.000 0.987 187 V HN 0.773 nan 8.190 nan 0.000 0.477 188 K N 2.806 123.185 120.400 -0.035 0.000 2.402 188 K HA 0.376 4.696 4.320 0.000 0.000 0.204 188 K C -0.016 176.601 176.600 0.029 0.000 1.056 188 K CA 0.097 56.379 56.287 -0.007 0.000 1.069 188 K CB 1.185 33.683 32.500 -0.003 0.000 0.888 188 K HN 0.701 nan 8.250 nan 0.000 0.546 189 E N 0.911 121.159 120.200 0.081 0.000 2.287 189 E HA 0.171 4.521 4.350 0.000 0.000 0.274 189 E C -1.244 175.448 176.600 0.154 0.000 0.896 189 E CA -0.239 56.220 56.400 0.098 0.000 0.788 189 E CB 1.879 31.639 29.700 0.100 0.000 1.244 189 E HN -0.143 nan 8.360 nan 0.000 0.408 190 T N 1.550 116.152 114.554 0.081 0.000 2.946 190 T HA 0.460 4.810 4.350 0.000 0.000 0.311 190 T C 0.345 175.084 174.700 0.065 0.000 1.063 190 T CA 0.512 62.657 62.100 0.075 0.000 1.139 190 T CB 0.807 69.683 68.868 0.013 0.000 0.994 190 T HN 0.717 nan 8.240 nan 0.000 0.547 191 G N 1.130 109.971 108.800 0.069 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 -2.247 172.549 174.900 -0.174 0.000 1.287 191 G CA -0.984 44.039 45.100 -0.129 0.000 0.850 191 G HN 0.486 nan 8.290 nan 0.000 0.515 192 Y N -0.132 120.097 120.300 -0.119 0.000 2.326 192 Y HA 0.732 5.282 4.550 0.000 0.000 0.337 192 Y C -0.127 175.675 175.900 -0.163 0.000 1.023 192 Y CA -0.270 57.832 58.100 0.003 0.000 1.143 192 Y CB 1.321 39.789 38.460 0.013 0.000 1.183 192 Y HN 0.369 nan 8.280 nan 0.000 0.485 193 F N 2.829 122.930 119.950 0.250 0.000 2.561 193 F HA 0.418 4.945 4.527 0.000 0.000 0.321 193 F C -0.829 175.142 175.800 0.285 0.000 1.065 193 F CA -1.454 56.675 58.000 0.215 0.000 0.934 193 F CB 1.322 40.390 39.000 0.114 0.000 1.215 193 F HN 0.263 nan 8.300 nan 0.000 0.471 194 F N 4.171 124.316 119.950 0.326 0.000 2.361 194 F HA 0.660 5.187 4.527 0.000 0.000 0.364 194 F C -0.858 175.107 175.800 0.276 0.000 1.117 194 F CA -1.005 57.146 58.000 0.251 0.000 1.071 194 F CB 0.151 39.264 39.000 0.187 0.000 1.188 194 F HN 0.236 nan 8.300 nan 0.000 0.464 195 I N 7.510 127.910 120.570 -0.283 0.000 2.437 195 I HA 0.386 4.556 4.170 0.000 0.000 0.298 195 I C -1.071 174.740 176.117 -0.509 0.000 0.984 195 I CA -1.065 60.069 61.300 -0.276 0.000 1.214 195 I CB 1.467 39.458 38.000 -0.016 0.000 1.365 195 I HN 0.602 nan 8.210 nan 0.000 0.469 196 Y N 2.557 122.617 120.300 -0.400 0.000 2.571 196 Y HA 0.915 5.465 4.550 0.000 0.000 0.341 196 Y C -0.538 175.278 175.900 -0.139 0.000 1.076 196 Y CA -1.207 56.645 58.100 -0.413 0.000 1.029 196 Y CB 1.827 40.095 38.460 -0.319 0.000 1.308 196 Y HN 0.633 nan 8.280 nan 0.000 0.461 197 G N 1.689 110.352 108.800 -0.229 0.000 2.768 197 G HA2 0.483 4.443 3.960 0.000 0.000 0.297 197 G HA3 0.483 4.443 3.960 0.000 0.000 0.297 197 G C -2.593 172.094 174.900 -0.354 0.000 1.430 197 G CA -0.941 44.033 45.100 -0.208 0.000 1.030 197 G HN 0.888 nan 8.290 nan 0.000 0.553 198 Q N 0.790 120.247 119.800 -0.571 0.000 2.359 198 Q HA 0.736 5.076 4.340 0.000 0.000 0.274 198 Q C -1.755 173.955 176.000 -0.482 0.000 1.074 198 Q CA -0.731 54.794 55.803 -0.463 0.000 0.810 198 Q CB 2.929 31.349 28.738 -0.530 0.000 1.342 198 Q HN 0.487 nan 8.270 nan 0.000 0.427 199 V N 3.390 123.134 119.914 -0.283 0.000 2.789 199 V HA 0.448 4.569 4.120 0.000 0.000 0.311 199 V C -1.199 174.692 176.094 -0.339 0.000 1.073 199 V CA -0.910 61.156 62.300 -0.391 0.000 0.921 199 V CB 1.864 33.320 31.823 -0.612 0.000 1.009 199 V HN 0.770 nan 8.190 nan 0.000 0.426 200 L N 4.971 125.984 121.223 -0.350 0.000 2.262 200 L HA 0.574 4.914 4.340 0.000 0.000 0.288 200 L C -1.078 175.601 176.870 -0.318 0.000 1.035 200 L CA -0.070 54.652 54.840 -0.197 0.000 0.820 200 L CB 0.333 42.350 42.059 -0.071 0.000 1.204 200 L HN 0.539 nan 8.230 nan 0.000 0.424 201 Y N 2.548 122.856 120.300 0.013 0.000 2.313 201 Y HA 0.427 4.977 4.550 0.000 0.000 0.332 201 Y C 1.362 177.262 175.900 0.001 0.000 1.071 201 Y CA -0.009 58.091 58.100 0.000 0.000 1.169 201 Y CB 1.482 39.939 38.460 -0.004 0.000 1.192 201 Y HN 0.674 nan 8.280 nan 0.000 0.487 202 T N -2.350 112.276 114.554 0.120 0.000 3.288 202 T HA 0.125 4.475 4.350 0.000 0.000 0.293 202 T C -0.368 174.376 174.700 0.074 0.000 1.008 202 T CA -0.555 61.590 62.100 0.074 0.000 0.929 202 T CB -0.150 68.738 68.868 0.033 0.000 1.152 202 T HN 0.515 nan 8.240 nan 0.000 0.517 203 D N 1.268 121.732 120.400 0.107 0.000 2.255 203 D HA 0.307 4.947 4.640 0.000 0.000 0.249 203 D C 0.725 177.054 176.300 0.047 0.000 1.078 203 D CA -0.380 53.664 54.000 0.074 0.000 0.896 203 D CB 2.000 42.854 40.800 0.091 0.000 1.194 203 D HN 0.034 nan 8.370 nan 0.000 0.429 204 K N 0.664 121.086 120.400 0.037 0.000 2.365 204 K HA 0.045 4.365 4.320 0.000 0.000 0.197 204 K C 0.330 176.953 176.600 0.038 0.000 1.042 204 K CA 0.237 56.544 56.287 0.033 0.000 0.987 204 K CB -0.028 32.490 32.500 0.031 0.000 0.779 204 K HN 0.350 nan 8.250 nan 0.000 0.484 205 T N 1.100 115.675 114.554 0.035 0.000 2.939 205 T HA -0.132 4.218 4.350 0.000 0.000 0.312 205 T C 0.916 175.648 174.700 0.055 0.000 1.064 205 T CA 0.609 62.746 62.100 0.061 0.000 1.136 205 T CB 0.153 69.035 68.868 0.023 0.000 1.035 205 T HN 0.403 nan 8.240 nan 0.000 0.538 206 Y N 1.474 121.751 120.300 -0.038 0.000 2.298 206 Y HA 0.145 4.695 4.550 0.000 0.000 0.287 206 Y C 0.637 176.504 175.900 -0.056 0.000 1.164 206 Y CA 0.540 58.616 58.100 -0.039 0.000 1.229 206 Y CB 0.062 38.501 38.460 -0.035 0.000 0.977 206 Y HN 0.611 nan 8.280 nan 0.000 0.538 207 A N 1.401 123.695 122.820 -0.876 0.000 2.465 207 A HA 0.651 4.971 4.320 0.000 0.000 0.292 207 A C -0.934 176.318 177.584 -0.554 0.000 1.041 207 A CA -0.929 50.626 52.037 -0.803 0.000 0.718 207 A CB 1.073 19.363 19.000 -1.185 0.000 1.266 207 A HN 0.202 nan 8.150 nan 0.000 0.403 208 M N 0.926 120.226 119.600 -0.501 0.000 2.777 208 M HA 0.898 5.378 4.480 0.000 0.000 0.307 208 M C 0.490 176.307 176.300 -0.805 0.000 1.228 208 M CA -0.083 54.814 55.300 -0.673 0.000 0.871 208 M CB 1.671 33.761 32.600 -0.851 0.000 1.721 208 M HN 1.646 nan 8.290 nan 0.000 0.487 209 G N 0.155 108.368 108.800 -0.977 0.000 2.337 209 G HA2 0.442 4.402 3.960 0.000 0.000 0.298 209 G HA3 0.442 4.402 3.960 0.000 0.000 0.298 209 G C -1.996 172.839 174.900 -0.107 0.000 1.335 209 G CA -0.783 43.995 45.100 -0.537 0.000 0.875 209 G HN 1.099 nan 8.290 nan 0.000 0.579 210 H N -2.080 116.993 119.070 0.005 0.000 2.960 210 H HA 0.843 5.399 4.556 0.000 0.000 0.338 210 H C -0.922 174.385 175.328 -0.036 0.000 1.261 210 H CA -1.301 54.750 56.048 0.006 0.000 1.136 210 H CB 1.555 31.339 29.762 0.037 0.000 1.875 210 H HN 0.563 nan 8.280 nan 0.000 0.550 211 L N 1.357 122.617 121.223 0.062 0.000 2.362 211 L HA 0.482 4.822 4.340 0.000 0.000 0.275 211 L C -0.751 176.122 176.870 0.006 0.000 0.998 211 L CA -0.859 53.985 54.840 0.007 0.000 0.820 211 L CB 2.138 44.183 42.059 -0.023 0.000 1.270 211 L HN 0.526 nan 8.230 nan 0.000 0.415 212 I N 3.135 123.733 120.570 0.046 0.000 2.306 212 I HA 0.265 4.436 4.170 0.000 0.000 0.288 212 I C -0.175 175.953 176.117 0.019 0.000 1.036 212 I CA -0.163 61.164 61.300 0.045 0.000 1.221 212 I CB 1.060 39.196 38.000 0.226 0.000 1.385 212 I HN 0.651 nan 8.210 nan 0.000 0.472 213 Q N 5.886 125.680 119.800 -0.009 0.000 2.248 213 Q HA 0.603 4.943 4.340 0.000 0.000 0.263 213 Q C -0.445 175.550 176.000 -0.009 0.000 1.007 213 Q CA -0.985 54.801 55.803 -0.029 0.000 0.877 213 Q CB 2.772 31.481 28.738 -0.048 0.000 1.315 213 Q HN 0.477 nan 8.270 nan 0.000 0.454 214 R N 1.040 121.517 120.500 -0.038 0.000 2.480 214 R HA 0.321 4.661 4.340 0.000 0.000 0.306 214 R C -1.205 175.071 176.300 -0.040 0.000 0.958 214 R CA -0.570 55.506 56.100 -0.041 0.000 0.861 214 R CB 0.952 31.216 30.300 -0.060 0.000 1.171 214 R HN 0.486 nan 8.270 nan 0.000 0.445 215 K N 4.364 124.739 120.400 -0.042 0.000 2.300 215 K HA 0.205 4.525 4.320 0.000 0.000 0.264 215 K C -0.636 175.932 176.600 -0.052 0.000 1.083 215 K CA -0.495 55.768 56.287 -0.041 0.000 0.958 215 K CB 1.442 33.920 32.500 -0.038 0.000 1.318 215 K HN 0.394 nan 8.250 nan 0.000 0.448 216 K N 1.211 121.586 120.400 -0.042 0.000 2.489 216 K HA -0.057 4.263 4.320 0.000 0.000 0.278 216 K C 1.030 177.597 176.600 -0.055 0.000 1.000 216 K CA -0.192 56.069 56.287 -0.043 0.000 1.012 216 K CB 1.011 33.508 32.500 -0.005 0.000 0.903 216 K HN 0.253 nan 8.250 nan 0.000 0.485 217 V N 3.731 123.584 119.914 -0.100 0.000 2.878 217 V HA -0.070 4.050 4.120 0.000 0.000 0.250 217 V C 0.127 176.222 176.094 0.002 0.000 1.075 217 V CA 0.973 63.210 62.300 -0.104 0.000 1.096 217 V CB -0.180 31.515 31.823 -0.213 0.000 0.724 217 V HN 0.655 nan 8.190 nan 0.000 0.467 218 H N -0.470 118.547 119.070 -0.088 0.000 2.504 218 H HA 0.613 5.169 4.556 0.000 0.000 0.322 218 H C -0.981 174.219 175.328 -0.212 0.000 1.055 218 H CA -0.755 55.189 56.048 -0.174 0.000 1.231 218 H CB 1.657 31.379 29.762 -0.067 0.000 1.417 218 H HN 0.172 nan 8.280 nan 0.000 0.472 219 V N 4.968 124.710 119.914 -0.287 0.000 2.638 219 V HA 0.300 4.420 4.120 0.000 0.000 0.306 219 V C -0.836 174.967 176.094 -0.484 0.000 1.052 219 V CA -0.816 61.349 62.300 -0.227 0.000 0.885 219 V CB 1.431 33.188 31.823 -0.109 0.000 0.999 219 V HN 0.546 nan 8.190 nan 0.000 0.424 220 F N 1.931 121.887 119.950 0.010 0.000 2.508 220 F HA 0.781 5.308 4.527 0.000 0.000 0.325 220 F C 1.186 176.985 175.800 -0.000 0.000 1.090 220 F CA 0.418 58.417 58.000 -0.002 0.000 0.945 220 F CB 1.817 40.814 39.000 -0.006 0.000 1.156 220 F HN 0.838 nan 8.300 nan 0.000 0.463 221 G N 2.334 111.234 108.800 0.166 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 0.564 175.502 174.900 0.064 0.000 1.306 221 G CA 0.804 45.962 45.100 0.097 0.000 1.002 221 G HN 0.893 nan 8.290 nan 0.000 0.545 222 D N 1.628 122.062 120.400 0.057 0.000 2.352 222 D HA 0.165 4.805 4.640 0.000 0.000 0.236 222 D C 0.719 177.045 176.300 0.044 0.000 1.148 222 D CA 0.482 54.506 54.000 0.040 0.000 0.844 222 D CB -0.304 40.514 40.800 0.031 0.000 0.933 222 D HN 0.674 nan 8.370 nan 0.000 0.507 223 E N 0.179 120.417 120.200 0.063 0.000 2.418 223 E HA 0.178 4.528 4.350 0.000 0.000 0.261 223 E C -0.102 176.520 176.600 0.037 0.000 1.070 223 E CA -0.206 56.232 56.400 0.064 0.000 0.931 223 E CB 1.077 30.840 29.700 0.105 0.000 0.954 223 E HN 0.267 nan 8.360 nan 0.000 0.439 224 L N 2.044 123.285 121.223 0.030 0.000 2.289 224 L HA 0.067 4.407 4.340 0.000 0.000 0.285 224 L C 1.460 178.337 176.870 0.011 0.000 1.049 224 L CA -0.198 54.652 54.840 0.016 0.000 0.804 224 L CB 1.427 43.494 42.059 0.013 0.000 1.195 224 L HN 0.617 nan 8.230 nan 0.000 0.428 225 S N 2.787 118.488 115.700 0.001 0.000 2.453 225 S HA -0.029 4.441 4.470 0.000 0.000 0.231 225 S C 0.337 174.929 174.600 -0.013 0.000 1.005 225 S CA 0.200 58.395 58.200 -0.008 0.000 0.949 225 S CB -0.068 63.123 63.200 -0.016 0.000 0.774 225 S HN 0.396 nan 8.310 nan 0.000 0.510 226 L N 2.251 123.467 121.223 -0.012 0.000 2.298 226 L HA 0.628 4.968 4.340 0.000 0.000 0.284 226 L C -1.127 175.729 176.870 -0.024 0.000 1.013 226 L CA -0.550 54.277 54.840 -0.021 0.000 0.824 226 L CB 1.748 43.793 42.059 -0.022 0.000 1.221 226 L HN 0.022 nan 8.230 nan 0.000 0.418 227 V N 3.405 123.297 119.914 -0.036 0.000 2.555 227 V HA 0.484 4.604 4.120 0.000 0.000 0.302 227 V C -0.011 176.039 176.094 -0.074 0.000 1.038 227 V CA -0.614 61.657 62.300 -0.049 0.000 0.887 227 V CB 2.112 33.904 31.823 -0.053 0.000 0.991 227 V HN 0.758 nan 8.190 nan 0.000 0.434 228 T N 6.168 120.674 114.554 -0.081 0.000 2.727 228 T HA 0.388 4.738 4.350 0.000 0.000 0.298 228 T C 1.204 175.789 174.700 -0.192 0.000 0.942 228 T CA -0.192 61.847 62.100 -0.101 0.000 0.997 228 T CB 0.724 69.553 68.868 -0.064 0.000 0.917 228 T HN 0.419 nan 8.240 nan 0.000 0.487 229 L N 2.334 123.376 121.223 -0.302 0.000 2.068 229 L HA 0.252 4.592 4.340 0.000 0.000 0.204 229 L C -0.120 176.136 176.870 -1.023 0.000 1.076 229 L CA 1.177 55.576 54.840 -0.735 0.000 0.753 229 L CB 0.009 41.526 42.059 -0.904 0.000 0.910 229 L HN 0.529 nan 8.230 nan 0.000 0.439 230 F N -1.046 118.896 119.950 -0.014 0.000 2.619 230 F HA 0.500 5.027 4.527 0.000 0.000 0.308 230 F C -0.267 175.499 175.800 -0.056 0.000 1.097 230 F CA -1.032 56.952 58.000 -0.027 0.000 0.953 230 F CB 1.462 40.445 39.000 -0.028 0.000 1.287 230 F HN -0.143 nan 8.300 nan 0.000 0.446 231 R N 0.901 121.462 120.500 0.102 0.000 2.574 231 R HA 0.810 5.150 4.340 0.000 0.000 0.288 231 R C -1.996 174.238 176.300 -0.111 0.000 1.004 231 R CA -0.515 55.560 56.100 -0.041 0.000 0.895 231 R CB 1.424 31.692 30.300 -0.052 0.000 1.191 231 R HN 0.799 nan 8.270 nan 0.000 0.444 232 c N 4.721 123.138 118.600 -0.305 0.000 2.358 232 c HA 0.788 5.358 4.570 0.000 0.000 0.342 232 c C -0.104 173.808 174.090 -0.297 0.000 1.234 232 c CA -0.515 55.628 56.329 -0.310 0.000 1.969 232 c CB 0.369 42.569 42.510 -0.515 0.000 2.346 232 c HN 0.911 nan 8.230 nan 0.000 0.525 233 I N 5.059 125.512 120.570 -0.194 0.000 2.680 233 I HA 0.412 4.582 4.170 0.000 0.000 0.291 233 I C -1.737 174.275 176.117 -0.175 0.000 1.244 233 I CA -0.148 61.020 61.300 -0.220 0.000 1.042 233 I CB 1.773 39.657 38.000 -0.193 0.000 1.277 233 I HN 0.573 nan 8.210 nan 0.000 0.423 234 Q N 5.610 125.273 119.800 -0.227 0.000 2.347 234 Q HA 0.439 4.779 4.340 0.000 0.000 0.271 234 Q C -1.268 174.615 176.000 -0.195 0.000 1.064 234 Q CA -0.863 54.845 55.803 -0.159 0.000 0.800 234 Q CB 2.644 31.327 28.738 -0.091 0.000 1.304 234 Q HN 0.612 nan 8.270 nan 0.000 0.438 235 N N 2.300 120.921 118.700 -0.133 0.000 2.513 235 N HA 0.282 5.022 4.740 0.000 0.000 0.268 235 N C -0.299 175.163 175.510 -0.080 0.000 1.180 235 N CA 0.230 53.206 53.050 -0.124 0.000 0.948 235 N CB 0.712 39.165 38.487 -0.055 0.000 1.083 235 N HN 0.394 nan 8.380 nan 0.000 0.455 236 M N 2.318 121.873 119.600 -0.075 0.000 2.644 236 M HA 0.512 4.992 4.480 0.000 0.000 0.316 236 M C -1.984 174.319 176.300 0.006 0.000 1.200 236 M CA -1.942 53.342 55.300 -0.028 0.000 0.944 236 M CB 1.078 33.658 32.600 -0.032 0.000 1.691 236 M HN 0.300 nan 8.290 nan 0.000 0.471 237 P HA 0.376 nan 4.420 nan 0.000 0.297 237 P C -0.436 176.880 177.300 0.027 0.000 1.307 237 P CA -0.246 62.868 63.100 0.024 0.000 0.773 237 P CB 1.331 33.044 31.700 0.022 0.000 1.265 238 E N -1.222 118.993 120.200 0.026 0.000 2.472 238 E HA 0.079 4.429 4.350 0.000 0.000 0.196 238 E C -0.179 176.434 176.600 0.022 0.000 1.033 238 E CA 0.406 56.822 56.400 0.025 0.000 0.886 238 E CB 0.256 29.969 29.700 0.023 0.000 0.944 238 E HN 0.512 nan 8.360 nan 0.000 0.492 239 T N -1.103 113.464 114.554 0.021 0.000 2.881 239 T HA 0.456 4.806 4.350 0.000 0.000 0.291 239 T C 0.055 174.768 174.700 0.021 0.000 0.990 239 T CA -0.833 61.278 62.100 0.019 0.000 0.976 239 T CB 1.169 70.047 68.868 0.016 0.000 0.970 239 T HN 0.099 nan 8.240 nan 0.000 0.438 240 L N 0.621 121.857 121.223 0.022 0.000 3.664 240 L HA -0.095 4.245 4.340 0.000 0.000 0.560 240 L C -2.438 174.449 176.870 0.029 0.000 1.285 240 L CA -0.597 54.258 54.840 0.024 0.000 0.864 240 L CB -1.493 40.579 42.059 0.021 0.000 1.512 240 L HN 0.519 nan 8.230 nan 0.000 0.853 241 P HA 0.227 nan 4.420 nan 0.000 0.271 241 P C -0.433 176.898 177.300 0.051 0.000 1.233 241 P CA 0.157 63.282 63.100 0.043 0.000 0.764 241 P CB 0.586 32.314 31.700 0.047 0.000 0.825 242 N N 2.265 120.998 118.700 0.056 0.000 2.751 242 N HA 0.209 4.949 4.740 0.000 0.000 0.234 242 N C -1.337 174.217 175.510 0.073 0.000 1.403 242 N CA -0.472 52.615 53.050 0.061 0.000 0.747 242 N CB 0.241 38.756 38.487 0.045 0.000 1.326 242 N HN 0.188 nan 8.380 nan 0.000 0.532 243 N N 0.513 119.278 118.700 0.108 0.000 2.354 243 N HA 0.357 5.097 4.740 0.000 0.000 0.287 243 N C -0.634 174.985 175.510 0.181 0.000 1.016 243 N CA -0.365 52.759 53.050 0.123 0.000 0.871 243 N CB 1.690 40.239 38.487 0.104 0.000 1.299 243 N HN 0.415 nan 8.380 nan 0.000 0.482 244 S N 0.305 116.092 115.700 0.145 0.000 2.672 244 S HA 0.592 5.062 4.470 0.000 0.000 0.276 244 S C -0.183 174.543 174.600 0.210 0.000 1.207 244 S CA -0.566 57.725 58.200 0.152 0.000 1.002 244 S CB 1.442 64.712 63.200 0.117 0.000 0.998 244 S HN 0.551 nan 8.310 nan 0.000 0.542 245 c N 2.351 121.105 118.600 0.255 0.000 2.505 245 c HA 0.644 5.215 4.570 0.000 0.000 0.342 245 c C -1.441 172.843 174.090 0.324 0.000 1.121 245 c CA -0.585 55.916 56.329 0.286 0.000 1.306 245 c CB -0.129 42.601 42.510 0.365 0.000 1.897 245 c HN 0.909 nan 8.230 nan 0.000 0.446 246 Y N 3.721 124.097 120.300 0.127 0.000 2.429 246 Y HA 0.770 5.320 4.550 0.000 0.000 0.342 246 Y C -0.145 175.811 175.900 0.092 0.000 1.004 246 Y CA -0.057 58.114 58.100 0.119 0.000 1.075 246 Y CB 1.730 40.259 38.460 0.115 0.000 1.214 246 Y HN 0.620 nan 8.280 nan 0.000 0.455 247 S N 3.618 119.142 115.700 -0.292 0.000 2.543 247 S HA 0.899 5.369 4.470 0.000 0.000 0.273 247 S C -1.835 172.466 174.600 -0.499 0.000 1.152 247 S CA 0.014 58.101 58.200 -0.188 0.000 0.910 247 S CB 0.752 63.905 63.200 -0.078 0.000 1.105 247 S HN 1.272 nan 8.310 nan 0.000 0.465 248 A N 2.276 124.834 122.820 -0.438 0.000 2.604 248 A HA 0.983 5.303 4.320 0.000 0.000 0.295 248 A C -0.122 176.951 177.584 -0.852 0.000 1.067 248 A CA -0.132 51.483 52.037 -0.703 0.000 0.683 248 A CB 1.198 19.924 19.000 -0.456 0.000 1.281 248 A HN 1.578 nan 8.150 nan 0.000 0.407 249 G N -0.389 107.642 108.800 -1.281 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 -1.497 173.375 174.900 -0.047 0.000 1.360 249 G CA -0.597 44.110 45.100 -0.655 0.000 0.783 249 G HN 0.775 nan 8.290 nan 0.000 0.484 250 I N 0.611 121.402 120.570 0.368 0.000 2.437 250 I HA 0.676 4.846 4.170 0.000 0.000 0.298 250 I C 0.371 176.772 176.117 0.473 0.000 0.984 250 I CA -0.682 60.876 61.300 0.430 0.000 1.214 250 I CB 1.875 40.085 38.000 0.349 0.000 1.365 250 I HN 0.734 nan 8.210 nan 0.000 0.469 251 A N 4.670 127.751 122.820 0.434 0.000 2.572 251 A HA 0.677 4.997 4.320 0.000 0.000 0.295 251 A C -1.184 176.613 177.584 0.354 0.000 1.072 251 A CA -0.764 51.472 52.037 0.331 0.000 0.691 251 A CB 1.825 20.953 19.000 0.213 0.000 1.291 251 A HN 0.603 nan 8.150 nan 0.000 0.404 252 K N 1.456 121.999 120.400 0.238 0.000 2.248 252 K HA 0.680 5.000 4.320 0.000 0.000 0.281 252 K C -1.399 175.227 176.600 0.043 0.000 1.054 252 K CA 0.063 56.380 56.287 0.050 0.000 0.903 252 K CB 0.215 32.661 32.500 -0.089 0.000 1.077 252 K HN 0.559 nan 8.250 nan 0.000 0.474 253 L N 2.893 124.170 121.223 0.090 0.000 2.346 253 L HA 0.508 4.848 4.340 0.000 0.000 0.274 253 L C -0.293 176.578 176.870 0.001 0.000 1.007 253 L CA -1.183 53.658 54.840 0.002 0.000 0.818 253 L CB 1.993 43.949 42.059 -0.172 0.000 1.284 253 L HN 0.660 nan 8.230 nan 0.000 0.424 254 E N 1.226 121.388 120.200 -0.064 0.000 2.214 254 E HA 0.133 4.483 4.350 0.000 0.000 0.274 254 E C -0.633 175.899 176.600 -0.112 0.000 0.977 254 E CA -0.570 55.782 56.400 -0.080 0.000 0.827 254 E CB 1.394 31.017 29.700 -0.128 0.000 1.130 254 E HN 0.447 nan 8.360 nan 0.000 0.394 255 E N 2.217 122.366 120.200 -0.085 0.000 2.491 255 E HA 0.084 4.434 4.350 0.000 0.000 0.250 255 E C 0.233 176.749 176.600 -0.139 0.000 1.061 255 E CA 1.129 57.481 56.400 -0.080 0.000 0.942 255 E CB -0.336 29.340 29.700 -0.040 0.000 0.957 255 E HN 0.782 nan 8.360 nan 0.000 0.480 256 G N 4.268 112.991 108.800 -0.129 0.000 2.284 256 G HA2 -0.181 3.779 3.960 0.000 0.000 0.201 256 G HA3 -0.181 3.779 3.960 0.000 0.000 0.201 256 G C -0.119 174.698 174.900 -0.138 0.000 0.998 256 G CA -0.095 44.925 45.100 -0.133 0.000 0.651 256 G HN 0.605 nan 8.290 nan 0.000 0.489 257 D N 1.349 121.657 120.400 -0.154 0.000 2.360 257 D HA 0.523 5.163 4.640 0.000 0.000 0.242 257 D C 0.488 176.709 176.300 -0.132 0.000 1.184 257 D CA 0.470 54.387 54.000 -0.138 0.000 0.930 257 D CB 0.788 41.502 40.800 -0.144 0.000 1.161 257 D HN 0.539 nan 8.370 nan 0.000 0.447 258 E N 0.136 120.274 120.200 -0.103 0.000 2.293 258 E HA 0.466 4.816 4.350 0.000 0.000 0.270 258 E C -0.679 175.886 176.600 -0.059 0.000 0.879 258 E CA -0.679 55.669 56.400 -0.087 0.000 0.756 258 E CB 2.081 31.748 29.700 -0.055 0.000 1.208 258 E HN 0.178 nan 8.360 nan 0.000 0.428 259 L N 2.770 123.965 121.223 -0.047 0.000 2.317 259 L HA 0.442 4.782 4.340 0.000 0.000 0.281 259 L C -0.304 176.689 176.870 0.205 0.000 1.024 259 L CA -0.630 54.241 54.840 0.052 0.000 0.810 259 L CB 1.354 43.410 42.059 -0.004 0.000 1.240 259 L HN 0.554 nan 8.230 nan 0.000 0.427 260 Q N 3.185 123.115 119.800 0.217 0.000 2.379 260 Q HA 0.624 4.964 4.340 0.000 0.000 0.278 260 Q C -1.566 174.396 176.000 -0.063 0.000 1.068 260 Q CA -0.876 55.046 55.803 0.197 0.000 0.816 260 Q CB 2.998 31.859 28.738 0.205 0.000 1.387 260 Q HN 0.600 nan 8.270 nan 0.000 0.413 261 L N 1.908 122.961 121.223 -0.283 0.000 2.280 261 L HA 0.875 5.215 4.340 0.000 0.000 0.287 261 L C -1.356 175.361 176.870 -0.254 0.000 1.023 261 L CA -0.509 54.057 54.840 -0.456 0.000 0.819 261 L CB 1.215 42.734 42.059 -0.900 0.000 1.212 261 L HN 0.921 nan 8.230 nan 0.000 0.420 262 A N 6.344 128.976 122.820 -0.313 0.000 2.355 262 A HA 0.696 5.016 4.320 0.000 0.000 0.317 262 A C -0.774 176.656 177.584 -0.256 0.000 1.094 262 A CA -0.578 51.101 52.037 -0.597 0.000 0.764 262 A CB 1.072 19.591 19.000 -0.801 0.000 1.230 262 A HN 0.714 nan 8.150 nan 0.000 0.448 263 I N 4.071 124.500 120.570 -0.235 0.000 2.306 263 I HA 0.271 4.441 4.170 0.000 0.000 0.288 263 I C -1.903 174.247 176.117 0.055 0.000 1.036 263 I CA -1.937 59.365 61.300 0.003 0.000 1.221 263 I CB 1.820 39.853 38.000 0.054 0.000 1.385 263 I HN 0.437 nan 8.210 nan 0.000 0.472 264 P HA 0.119 nan 4.420 nan 0.000 0.235 264 P C -0.610 176.605 177.300 -0.141 0.000 1.765 264 P CA 0.129 63.200 63.100 -0.048 0.000 1.034 264 P CB -0.099 31.598 31.700 -0.004 0.000 1.984 265 R N 0.797 121.237 120.500 -0.100 0.000 2.561 265 R HA 0.276 4.616 4.340 0.000 0.000 0.266 265 R C -0.444 175.830 176.300 -0.044 0.000 1.091 265 R CA -0.746 55.310 56.100 -0.074 0.000 0.927 265 R CB 1.737 32.014 30.300 -0.038 0.000 1.240 265 R HN 0.242 nan 8.270 nan 0.000 0.449 266 E N 2.160 122.335 120.200 -0.042 0.000 2.344 266 E HA 0.001 4.351 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 -0.069 56.323 56.400 -0.014 0.000 0.887 266 E CB 0.437 30.126 29.700 -0.018 0.000 0.997 266 E HN 0.390 nan 8.360 nan 0.000 0.429 267 N N 1.542 120.252 118.700 0.017 0.000 2.688 267 N HA -0.218 4.522 4.740 0.000 0.000 0.258 267 N C -1.155 174.366 175.510 0.017 0.000 1.016 267 N CA 0.543 53.603 53.050 0.016 0.000 0.747 267 N CB -0.564 37.930 38.487 0.012 0.000 0.895 267 N HN 0.558 nan 8.380 nan 0.000 0.543 268 A N 1.404 124.238 122.820 0.023 0.000 2.498 268 A HA 0.133 4.453 4.320 0.000 0.000 0.239 268 A C 0.681 178.285 177.584 0.033 0.000 1.068 268 A CA 0.221 52.285 52.037 0.044 0.000 0.766 268 A CB 0.394 19.438 19.000 0.073 0.000 1.003 268 A HN 0.342 nan 8.150 nan 0.000 0.497 269 Q N 1.672 121.505 119.800 0.055 0.000 2.503 269 Q HA 0.410 4.750 4.340 0.000 0.000 0.227 269 Q C -0.170 175.845 176.000 0.026 0.000 1.109 269 Q CA 0.184 56.007 55.803 0.033 0.000 0.922 269 Q CB 0.352 29.114 28.738 0.039 0.000 1.249 269 Q HN 0.723 nan 8.270 nan 0.000 0.530 270 I N -2.390 118.153 120.570 -0.044 0.000 3.170 270 I HA 0.691 4.861 4.170 0.000 0.000 0.312 270 I C -0.094 175.959 176.117 -0.108 0.000 1.085 270 I CA -1.144 60.077 61.300 -0.131 0.000 0.999 270 I CB 2.121 39.965 38.000 -0.258 0.000 1.233 270 I HN 0.115 nan 8.210 nan 0.000 0.467 271 S N 1.360 116.983 115.700 -0.128 0.000 2.525 271 S HA 0.574 5.044 4.470 0.000 0.000 0.290 271 S C 0.001 174.550 174.600 -0.086 0.000 1.152 271 S CA -0.789 57.365 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 0.624 nan 8.310 nan 0.000 0.500 272 L N 3.227 124.416 121.223 -0.056 0.000 2.928 272 L HA 0.359 4.699 4.340 0.000 0.000 0.246 272 L C -0.360 176.513 176.870 0.005 0.000 1.239 272 L CA -0.260 54.548 54.840 -0.053 0.000 1.035 272 L CB 0.028 42.045 42.059 -0.070 0.000 1.360 272 L HN 0.528 nan 8.230 nan 0.000 0.529 273 D N 0.706 121.124 120.400 0.029 0.000 2.308 273 D HA 0.109 4.749 4.640 0.000 0.000 0.251 273 D C 1.242 177.617 176.300 0.125 0.000 1.127 273 D CA 0.105 54.145 54.000 0.066 0.000 0.876 273 D CB 2.285 43.121 40.800 0.061 0.000 1.176 273 D HN 0.173 nan 8.370 nan 0.000 0.446 274 G N 1.739 110.624 108.800 0.141 0.000 2.586 274 G HA2 -0.212 3.748 3.960 0.000 0.000 0.215 274 G HA3 -0.212 3.748 3.960 0.000 0.000 0.215 274 G C 0.823 175.873 174.900 0.249 0.000 1.128 274 G CA 0.293 45.519 45.100 0.209 0.000 0.774 274 G HN 0.498 nan 8.290 nan 0.000 0.543 275 D N -0.802 119.721 120.400 0.205 0.000 2.369 275 D HA 0.092 4.732 4.640 0.000 0.000 0.211 275 D C 1.449 177.948 176.300 0.332 0.000 1.077 275 D CA -0.085 54.035 54.000 0.201 0.000 0.842 275 D CB 0.390 41.259 40.800 0.114 0.000 0.947 275 D HN 0.166 nan 8.370 nan 0.000 0.509 276 V N -0.598 119.520 119.914 0.341 0.000 3.480 276 V HA 0.189 4.309 4.120 0.000 0.000 0.263 276 V C -0.250 175.934 176.094 0.149 0.000 1.442 276 V CA 0.767 63.228 62.300 0.268 0.000 1.053 276 V CB 0.968 32.869 31.823 0.131 0.000 0.846 276 V HN 0.127 nan 8.190 nan 0.000 0.440 277 T N 2.971 117.643 114.554 0.198 0.000 2.963 277 T HA 0.605 4.955 4.350 0.000 0.000 0.328 277 T C -0.968 173.937 174.700 0.342 0.000 1.048 277 T CA -0.183 61.949 62.100 0.053 0.000 1.033 277 T CB 0.479 69.340 68.868 -0.013 0.000 1.010 277 T HN 0.323 nan 8.240 nan 0.000 0.469 278 F N 1.067 121.183 119.950 0.275 0.000 2.664 278 F HA 0.934 5.461 4.527 0.000 0.000 0.317 278 F C -1.708 174.081 175.800 -0.019 0.000 1.108 278 F CA -2.005 56.119 58.000 0.208 0.000 0.957 278 F CB 1.415 40.529 39.000 0.190 0.000 1.365 278 F HN 0.327 nan 8.300 nan 0.000 0.475 279 F N 0.708 120.421 119.950 -0.394 0.000 2.605 279 F HA 0.816 5.343 4.527 0.000 0.000 0.320 279 F C -0.780 174.591 175.800 -0.716 0.000 1.159 279 F CA -1.108 56.462 58.000 -0.717 0.000 0.999 279 F CB 1.768 40.014 39.000 -1.256 0.000 1.258 279 F HN 0.992 nan 8.300 nan 0.000 0.464 280 G N 2.476 110.540 108.800 -1.226 0.000 2.660 280 G HA2 0.849 4.809 3.960 0.000 0.000 0.290 280 G HA3 0.849 4.809 3.960 0.000 0.000 0.290 280 G C -2.369 171.836 174.900 -1.158 0.000 1.432 280 G CA -0.392 43.965 45.100 -1.239 0.000 0.807 280 G HN 1.165 nan 8.290 nan 0.000 0.485 281 A N -0.538 121.965 122.820 -0.527 0.000 2.475 281 A HA 0.833 5.153 4.320 0.000 0.000 0.301 281 A C -1.727 175.961 177.584 0.174 0.000 1.059 281 A CA -0.617 51.329 52.037 -0.150 0.000 0.710 281 A CB 2.095 20.946 19.000 -0.247 0.000 1.288 281 A HN 1.762 nan 8.150 nan 0.000 0.408 282 L N 0.928 122.384 121.223 0.388 0.000 2.385 282 L HA 0.638 4.978 4.340 0.000 0.000 0.273 282 L C -0.315 176.754 176.870 0.331 0.000 0.990 282 L CA -0.361 54.702 54.840 0.371 0.000 0.821 282 L CB 1.766 44.075 42.059 0.415 0.000 1.279 282 L HN 0.703 nan 8.230 nan 0.000 0.412 283 K N 5.234 125.719 120.400 0.141 0.000 2.276 283 K HA 0.493 4.813 4.320 0.000 0.000 0.285 283 K C -0.975 175.526 176.600 -0.164 0.000 1.062 283 K CA -0.469 55.637 56.287 -0.302 0.000 0.918 283 K CB 0.549 32.784 32.500 -0.442 0.000 1.055 283 K HN 0.752 nan 8.250 nan 0.000 0.477 284 L N 5.145 126.271 121.223 -0.162 0.000 2.436 284 L HA 0.216 4.556 4.340 0.000 0.000 0.265 284 L C 0.628 177.457 176.870 -0.069 0.000 1.168 284 L CA -0.646 54.163 54.840 -0.052 0.000 0.815 284 L CB 0.449 42.517 42.059 0.015 0.000 1.109 284 L HN 0.596 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 -0.027 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