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_7 DATA FIRST_RESID 142 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 142 V HA 0.000 nan 4.120 nan 0.000 0.244 142 V C 0.000 176.094 176.094 0.000 0.000 1.182 142 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 143 T N 3.538 118.094 114.554 0.003 0.000 2.900 143 T HA 0.490 4.840 4.350 -0.000 0.000 0.295 143 T C -0.737 173.968 174.700 0.009 0.000 1.044 143 T CA -0.535 61.570 62.100 0.008 0.000 0.995 143 T CB 2.415 71.294 68.868 0.017 0.000 1.072 143 T HN 0.684 nan 8.240 nan 0.000 0.473 144 Q N 2.365 122.175 119.800 0.016 0.000 2.390 144 Q HA 0.237 4.577 4.340 -0.000 0.000 0.249 144 Q C -0.710 175.321 176.000 0.052 0.000 0.996 144 Q CA -0.692 55.122 55.803 0.019 0.000 0.899 144 Q CB 0.639 29.391 28.738 0.022 0.000 1.216 144 Q HN 0.514 nan 8.270 nan 0.000 0.465 145 D N 1.722 122.150 120.400 0.046 0.000 2.357 145 D HA 0.250 4.890 4.640 -0.000 0.000 0.242 145 D C -0.110 176.262 176.300 0.120 0.000 1.153 145 D CA 0.043 54.092 54.000 0.082 0.000 0.918 145 D CB 0.805 41.649 40.800 0.074 0.000 1.181 145 D HN 0.606 nan 8.370 nan 0.000 0.435 146 C N -0.099 119.279 119.300 0.130 0.000 3.289 146 C HA 0.754 5.214 4.460 -0.000 0.000 0.354 146 C C -1.209 173.727 174.990 -0.090 0.000 1.201 146 C CA -1.175 57.910 59.018 0.111 0.000 1.199 146 C CB 0.053 27.929 27.740 0.226 0.000 1.511 146 C HN 0.686 nan 8.230 nan 0.000 0.506 147 L N 1.381 122.448 121.223 -0.260 0.000 2.445 147 L HA 0.799 5.139 4.340 -0.000 0.000 0.262 147 L C -0.981 175.515 176.870 -0.624 0.000 0.974 147 L CA -0.063 54.450 54.840 -0.544 0.000 0.822 147 L CB 2.013 43.859 42.059 -0.355 0.000 1.339 147 L HN 1.039 nan 8.230 nan 0.000 0.409 148 Q N 3.760 123.077 119.800 -0.805 0.000 2.372 148 Q HA 0.698 5.038 4.340 -0.000 0.000 0.273 148 Q C -2.106 173.695 176.000 -0.331 0.000 1.078 148 Q CA -0.722 54.791 55.803 -0.483 0.000 0.806 148 Q CB 2.424 31.021 28.738 -0.235 0.000 1.332 148 Q HN 0.729 nan 8.270 nan 0.000 0.435 149 L N 4.378 125.433 121.223 -0.280 0.000 2.370 149 L HA 0.700 5.040 4.340 -0.000 0.000 0.266 149 L C -0.457 176.463 176.870 0.084 0.000 1.002 149 L CA -1.048 53.703 54.840 -0.148 0.000 0.818 149 L CB 1.999 43.826 42.059 -0.387 0.000 1.325 149 L HN 0.669 nan 8.230 nan 0.000 0.418 150 I N -0.838 119.930 120.570 0.330 0.000 2.828 150 I HA 0.819 4.988 4.170 -0.000 0.000 0.302 150 I C 0.044 176.503 176.117 0.570 0.000 1.101 150 I CA -1.016 60.572 61.300 0.479 0.000 1.031 150 I CB 2.060 40.243 38.000 0.305 0.000 1.231 150 I HN 0.623 nan 8.210 nan 0.000 0.427 151 A N 2.508 125.603 122.820 0.457 0.000 2.540 151 A HA 0.093 4.413 4.320 -0.000 0.000 0.239 151 A C -0.264 177.371 177.584 0.086 0.000 1.061 151 A CA 0.312 52.417 52.037 0.113 0.000 0.758 151 A CB -0.148 18.840 19.000 -0.019 0.000 0.991 151 A HN 0.810 nan 8.150 nan 0.000 0.502 152 D N 1.660 122.063 120.400 0.005 0.000 2.467 152 D HA 0.295 4.935 4.640 -0.000 0.000 0.220 152 D C 1.212 177.502 176.300 -0.016 0.000 1.103 152 D CA 0.326 54.338 54.000 0.019 0.000 0.886 152 D CB 0.354 41.168 40.800 0.022 0.000 1.025 152 D HN 0.381 nan 8.370 nan 0.000 0.514 153 S N 2.675 118.375 115.700 0.000 0.000 2.537 153 S HA -0.115 4.355 4.470 -0.000 0.000 0.240 153 S C 1.116 175.710 174.600 -0.009 0.000 0.981 153 S CA 0.383 58.577 58.200 -0.009 0.000 0.948 153 S CB -0.002 63.201 63.200 0.005 0.000 0.759 153 S HN 0.468 nan 8.310 nan 0.000 0.531 154 E N 1.077 121.275 120.200 -0.004 0.000 2.479 154 E HA 0.186 4.536 4.350 -0.000 0.000 0.193 154 E C -0.118 176.476 176.600 -0.011 0.000 1.049 154 E CA 0.267 56.665 56.400 -0.003 0.000 0.870 154 E CB 0.396 30.100 29.700 0.006 0.000 0.944 154 E HN 0.446 nan 8.360 nan 0.000 0.492 155 T N 2.122 116.663 114.554 -0.022 0.000 2.907 155 T HA 0.403 4.753 4.350 -0.000 0.000 0.292 155 T C -2.584 172.091 174.700 -0.042 0.000 1.043 155 T CA -1.345 60.737 62.100 -0.030 0.000 1.003 155 T CB 2.662 71.510 68.868 -0.034 0.000 1.084 155 T HN -0.066 nan 8.240 nan 0.000 0.483 156 P HA 0.274 nan 4.420 nan 0.000 0.284 156 P C -0.181 177.088 177.300 -0.052 0.000 1.258 156 P CA -0.472 62.604 63.100 -0.039 0.000 0.824 156 P CB 0.306 31.991 31.700 -0.025 0.000 1.038 157 T N -0.272 114.248 114.554 -0.056 0.000 2.946 157 T HA 0.186 4.535 4.350 -0.000 0.000 0.311 157 T C 0.694 175.382 174.700 -0.021 0.000 1.063 157 T CA -0.336 61.728 62.100 -0.060 0.000 1.139 157 T CB -0.264 68.573 68.868 -0.053 0.000 0.994 157 T HN 0.212 nan 8.240 nan 0.000 0.547 158 I N 2.877 123.448 120.570 0.002 0.000 2.371 158 I HA 0.168 4.338 4.170 -0.000 0.000 0.290 158 I C 0.520 176.707 176.117 0.116 0.000 1.028 158 I CA -0.667 60.656 61.300 0.039 0.000 1.345 158 I CB 0.910 38.923 38.000 0.021 0.000 1.407 158 I HN 0.528 nan 8.210 nan 0.000 0.501 159 Q N 6.899 126.748 119.800 0.082 0.000 2.290 159 Q HA 0.381 4.721 4.340 -0.000 0.000 0.259 159 Q C -0.571 175.498 176.000 0.115 0.000 0.941 159 Q CA -0.351 55.518 55.803 0.111 0.000 0.912 159 Q CB 2.114 30.888 28.738 0.061 0.000 1.244 159 Q HN 0.517 nan 8.270 nan 0.000 0.441 160 K N 0.857 121.377 120.400 0.200 0.000 3.278 160 K HA 0.279 4.598 4.320 -0.000 0.000 0.200 160 K C -0.297 176.426 176.600 0.205 0.000 1.107 160 K CA -0.264 56.125 56.287 0.169 0.000 0.923 160 K CB 1.033 33.620 32.500 0.145 0.000 0.787 160 K HN 0.930 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 -0.283 3.676 3.960 -0.000 0.000 0.352 161 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.352 161 G C 0.372 175.314 174.900 0.071 0.000 0.563 161 G CA 0.392 45.544 45.100 0.087 0.000 0.945 161 G HN 0.356 nan 8.290 nan 0.000 0.470 162 S N 0.195 115.875 115.700 -0.033 0.000 1.811 162 S HA -0.260 4.210 4.470 -0.000 0.000 0.234 162 S C 0.799 175.215 174.600 -0.306 0.000 0.947 162 S CA 2.071 60.140 58.200 -0.220 0.000 1.485 162 S CB -1.249 61.731 63.200 -0.367 0.000 1.892 162 S HN 1.367 nan 8.310 nan 0.000 0.542 163 Y N 1.003 121.331 120.300 0.046 0.000 2.528 163 Y HA 0.644 5.194 4.550 -0.000 0.000 0.335 163 Y C 0.515 176.428 175.900 0.022 0.000 1.093 163 Y CA -0.610 57.484 58.100 -0.009 0.000 1.134 163 Y CB 1.718 40.175 38.460 -0.005 0.000 1.253 163 Y HN -0.001 nan 8.280 nan 0.000 0.478 164 T N 2.876 117.464 114.554 0.055 0.000 2.879 164 T HA 0.494 4.844 4.350 -0.000 0.000 0.290 164 T C -1.298 173.311 174.700 -0.153 0.000 0.993 164 T CA -0.686 61.442 62.100 0.047 0.000 0.975 164 T CB 0.266 69.140 68.868 0.010 0.000 0.981 164 T HN 0.204 nan 8.240 nan 0.000 0.439 165 F N 1.595 121.520 119.950 -0.043 0.000 2.450 165 F HA 0.568 5.095 4.527 -0.000 0.000 0.332 165 F C 0.328 175.977 175.800 -0.251 0.000 1.093 165 F CA -1.159 56.773 58.000 -0.115 0.000 1.003 165 F CB 1.194 40.142 39.000 -0.087 0.000 1.151 165 F HN 0.190 nan 8.300 nan 0.000 0.474 166 V N 4.658 124.385 119.914 -0.311 0.000 2.583 166 V HA 0.244 4.364 4.120 -0.000 0.000 0.287 166 V C -2.000 173.572 176.094 -0.869 0.000 1.051 166 V CA -1.610 60.273 62.300 -0.694 0.000 1.010 166 V CB 0.944 32.035 31.823 -1.219 0.000 0.988 166 V HN 0.490 nan 8.190 nan 0.000 0.478 167 P HA 0.141 nan 4.420 nan 0.000 0.284 167 P C -0.919 176.154 177.300 -0.379 0.000 1.343 167 P CA -0.355 62.525 63.100 -0.367 0.000 0.826 167 P CB 0.228 31.815 31.700 -0.190 0.000 0.956 168 W N 4.086 125.412 121.300 0.042 0.000 2.251 168 W HA 0.459 5.119 4.660 -0.000 0.000 0.329 168 W C 0.119 176.660 176.519 0.036 0.000 1.234 168 W CA -0.786 56.589 57.345 0.050 0.000 1.228 168 W CB 0.803 30.308 29.460 0.075 0.000 1.135 168 W HN 0.204 nan 8.180 nan 0.000 0.576 169 L N 3.796 125.236 121.223 0.362 0.000 2.410 169 L HA 0.465 4.805 4.340 -0.000 0.000 0.270 169 L C -0.975 175.998 176.870 0.171 0.000 0.983 169 L CA -1.079 53.882 54.840 0.202 0.000 0.822 169 L CB 1.314 43.467 42.059 0.156 0.000 1.285 169 L HN 0.365 nan 8.230 nan 0.000 0.409 170 L N 3.379 124.663 121.223 0.102 0.000 2.534 170 L HA 0.189 4.529 4.340 -0.000 0.000 0.271 170 L C 1.211 178.120 176.870 0.066 0.000 1.178 170 L CA 1.030 55.897 54.840 0.045 0.000 0.907 170 L CB 0.989 43.058 42.059 0.017 0.000 1.164 170 L HN 0.899 nan 8.230 nan 0.000 0.482 171 S N 5.170 120.901 115.700 0.051 0.000 2.356 171 S HA 0.193 4.663 4.470 -0.000 0.000 0.219 171 S C 0.060 174.803 174.600 0.238 0.000 1.036 171 S CA 0.729 59.012 58.200 0.139 0.000 0.965 171 S CB -0.055 63.242 63.200 0.163 0.000 0.864 171 S HN 0.685 nan 8.310 nan 0.000 0.471 172 F N -0.239 119.717 119.950 0.010 0.000 2.725 172 F HA 0.608 5.135 4.527 -0.000 0.000 0.311 172 F C -1.382 174.418 175.800 -0.000 0.000 1.121 172 F CA -1.203 56.802 58.000 0.007 0.000 0.978 172 F CB 0.917 39.922 39.000 0.009 0.000 1.274 172 F HN -0.058 nan 8.300 nan 0.000 0.440 173 K N 3.811 124.231 120.400 0.035 0.000 2.507 173 K HA 0.575 4.895 4.320 -0.000 0.000 0.252 173 K C -1.696 174.992 176.600 0.147 0.000 0.943 173 K CA -0.756 55.490 56.287 -0.068 0.000 0.808 173 K CB 1.923 34.392 32.500 -0.052 0.000 1.142 173 K HN 1.016 nan 8.250 nan 0.000 0.426 174 R N 3.078 123.677 120.500 0.166 0.000 2.534 174 R HA 0.513 4.852 4.340 -0.000 0.000 0.301 174 R C -0.368 175.998 176.300 0.110 0.000 0.961 174 R CA 0.466 56.686 56.100 0.201 0.000 0.871 174 R CB 1.506 31.996 30.300 0.316 0.000 1.170 174 R HN 0.955 nan 8.270 nan 0.000 0.446 175 G N 1.412 110.261 108.800 0.080 0.000 2.660 175 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.215 175 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.215 175 G C 0.056 174.981 174.900 0.043 0.000 1.345 175 G CA 0.005 45.139 45.100 0.057 0.000 0.877 175 G HN 0.754 nan 8.290 nan 0.000 0.549 176 S N -1.656 114.068 115.700 0.039 0.000 2.666 176 S HA 0.592 5.062 4.470 -0.000 0.000 0.239 176 S C 2.029 176.652 174.600 0.039 0.000 1.031 176 S CA 1.104 59.322 58.200 0.031 0.000 1.015 176 S CB 0.870 64.085 63.200 0.025 0.000 0.981 176 S HN 2.119 nan 8.310 nan 0.000 0.547 177 A N 1.511 124.370 122.820 0.065 0.000 2.014 177 A HA 0.475 4.794 4.320 -0.000 0.000 0.218 177 A C 0.740 178.381 177.584 0.095 0.000 1.163 177 A CA 0.557 52.661 52.037 0.112 0.000 0.652 177 A CB -0.254 18.854 19.000 0.179 0.000 0.808 177 A HN 0.545 nan 8.150 nan 0.000 0.449 178 L N -0.893 120.358 121.223 0.047 0.000 2.354 178 L HA 0.628 4.968 4.340 -0.000 0.000 0.269 178 L C -0.456 176.373 176.870 -0.068 0.000 1.005 178 L CA -0.526 54.291 54.840 -0.038 0.000 0.819 178 L CB 2.132 44.154 42.059 -0.063 0.000 1.311 178 L HN 0.202 nan 8.230 nan 0.000 0.423 179 E N 0.640 120.781 120.200 -0.098 0.000 2.408 179 E HA 0.269 4.619 4.350 -0.000 0.000 0.275 179 E C -1.608 174.931 176.600 -0.102 0.000 0.935 179 E CA -0.766 55.583 56.400 -0.084 0.000 0.775 179 E CB 2.955 32.622 29.700 -0.055 0.000 1.277 179 E HN 0.458 nan 8.360 nan 0.000 0.455 180 E N 2.286 122.438 120.200 -0.080 0.000 2.197 180 E HA 0.236 4.586 4.350 -0.000 0.000 0.281 180 E C -1.268 175.312 176.600 -0.034 0.000 0.995 180 E CA -0.323 56.038 56.400 -0.065 0.000 0.808 180 E CB 1.175 30.849 29.700 -0.043 0.000 1.093 180 E HN 0.284 nan 8.360 nan 0.000 0.394 181 K N 4.351 124.737 120.400 -0.023 0.000 2.637 181 K HA 0.099 4.419 4.320 -0.000 0.000 0.248 181 K C -1.058 175.543 176.600 0.001 0.000 0.971 181 K CA -0.273 56.005 56.287 -0.015 0.000 0.858 181 K CB 0.753 33.235 32.500 -0.030 0.000 1.170 181 K HN 0.659 nan 8.250 nan 0.000 0.443 182 E N 3.213 123.417 120.200 0.007 0.000 2.228 182 E HA -0.351 3.998 4.350 -0.000 0.000 0.213 182 E C -0.459 176.161 176.600 0.034 0.000 1.282 182 E CA 0.729 57.133 56.400 0.006 0.000 0.707 182 E CB -1.109 28.579 29.700 -0.019 0.000 1.150 182 E HN 0.901 nan 8.360 nan 0.000 0.362 183 N N -0.676 118.077 118.700 0.089 0.000 2.782 183 N HA -0.207 4.533 4.740 -0.000 0.000 0.251 183 N C -0.731 174.942 175.510 0.272 0.000 1.101 183 N CA 1.781 54.953 53.050 0.204 0.000 0.764 183 N CB -0.174 38.403 38.487 0.151 0.000 1.122 183 N HN 0.353 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 0.567 4.887 4.320 -0.000 0.000 0.258 184 K C -0.295 176.309 176.600 0.007 0.000 0.990 184 K CA -0.682 55.679 56.287 0.123 0.000 0.857 184 K CB 1.697 34.239 32.500 0.070 0.000 1.384 184 K HN -0.007 nan 8.250 nan 0.000 0.446 185 I N 2.612 123.148 120.570 -0.056 0.000 2.315 185 I HA 0.180 4.350 4.170 -0.000 0.000 0.291 185 I C -0.774 175.243 176.117 -0.165 0.000 1.006 185 I CA -0.834 60.348 61.300 -0.196 0.000 1.265 185 I CB 0.937 38.697 38.000 -0.400 0.000 1.387 185 I HN 0.255 nan 8.210 nan 0.000 0.475 186 L N 8.580 129.713 121.223 -0.150 0.000 2.282 186 L HA 0.458 4.798 4.340 -0.000 0.000 0.288 186 L C -0.397 176.375 176.870 -0.163 0.000 1.033 186 L CA -0.271 54.488 54.840 -0.135 0.000 0.807 186 L CB 1.523 43.527 42.059 -0.091 0.000 1.209 186 L HN 0.262 nan 8.230 nan 0.000 0.423 187 V N 6.291 126.091 119.914 -0.190 0.000 2.530 187 V HA 0.333 4.453 4.120 -0.000 0.000 0.282 187 V C 0.757 176.793 176.094 -0.097 0.000 1.048 187 V CA -0.394 61.785 62.300 -0.201 0.000 0.997 187 V CB 1.011 32.666 31.823 -0.281 0.000 0.987 187 V HN 0.775 nan 8.190 nan 0.000 0.477 188 K N 2.743 123.122 120.400 -0.034 0.000 2.402 188 K HA 0.374 4.694 4.320 -0.000 0.000 0.204 188 K C 0.001 176.618 176.600 0.027 0.000 1.056 188 K CA 0.099 56.381 56.287 -0.008 0.000 1.069 188 K CB 1.205 33.704 32.500 -0.002 0.000 0.888 188 K HN 0.696 nan 8.250 nan 0.000 0.546 189 E N 0.965 121.212 120.200 0.078 0.000 2.287 189 E HA 0.176 4.526 4.350 -0.000 0.000 0.274 189 E C -1.237 175.454 176.600 0.153 0.000 0.896 189 E CA -0.239 56.219 56.400 0.098 0.000 0.788 189 E CB 1.892 31.653 29.700 0.101 0.000 1.244 189 E HN -0.142 nan 8.360 nan 0.000 0.408 190 T N 1.575 116.178 114.554 0.081 0.000 2.946 190 T HA 0.448 4.798 4.350 -0.000 0.000 0.311 190 T C 0.338 175.085 174.700 0.079 0.000 1.063 190 T CA 0.514 62.660 62.100 0.076 0.000 1.139 190 T CB 0.789 69.666 68.868 0.015 0.000 0.994 190 T HN 0.716 nan 8.240 nan 0.000 0.547 191 G N 1.190 110.048 108.800 0.096 0.000 2.317 191 G HA2 0.377 4.337 3.960 -0.000 0.000 0.293 191 G HA3 0.377 4.337 3.960 -0.000 0.000 0.293 191 G C -2.241 172.583 174.900 -0.126 0.000 1.287 191 G CA -0.975 44.071 45.100 -0.090 0.000 0.850 191 G HN 0.483 nan 8.290 nan 0.000 0.515 192 Y N -0.158 120.101 120.300 -0.068 0.000 2.326 192 Y HA 0.737 5.287 4.550 -0.000 0.000 0.337 192 Y C -0.137 175.696 175.900 -0.112 0.000 1.023 192 Y CA -0.273 57.853 58.100 0.044 0.000 1.143 192 Y CB 1.340 39.819 38.460 0.031 0.000 1.183 192 Y HN 0.367 nan 8.280 nan 0.000 0.485 193 F N 2.764 122.862 119.950 0.247 0.000 2.561 193 F HA 0.420 4.947 4.527 -0.000 0.000 0.321 193 F C -0.855 175.116 175.800 0.284 0.000 1.065 193 F CA -1.504 56.625 58.000 0.214 0.000 0.934 193 F CB 1.315 40.382 39.000 0.112 0.000 1.215 193 F HN 0.258 nan 8.300 nan 0.000 0.471 194 F N 4.101 124.244 119.950 0.322 0.000 2.361 194 F HA 0.664 5.191 4.527 -0.000 0.000 0.364 194 F C -0.872 175.094 175.800 0.277 0.000 1.117 194 F CA -1.008 57.142 58.000 0.250 0.000 1.071 194 F CB 0.169 39.281 39.000 0.187 0.000 1.188 194 F HN 0.235 nan 8.300 nan 0.000 0.464 195 I N 7.554 127.949 120.570 -0.291 0.000 2.460 195 I HA 0.381 4.551 4.170 -0.000 0.000 0.298 195 I C -1.103 174.708 176.117 -0.510 0.000 0.989 195 I CA -1.075 60.059 61.300 -0.277 0.000 1.173 195 I CB 1.459 39.454 38.000 -0.009 0.000 1.338 195 I HN 0.594 nan 8.210 nan 0.000 0.456 196 Y N 2.682 122.741 120.300 -0.401 0.000 2.534 196 Y HA 0.913 5.463 4.550 -0.000 0.000 0.345 196 Y C -0.539 175.282 175.900 -0.131 0.000 1.031 196 Y CA -1.185 56.669 58.100 -0.410 0.000 1.022 196 Y CB 1.800 40.073 38.460 -0.312 0.000 1.292 196 Y HN 0.623 nan 8.280 nan 0.000 0.459 197 G N 1.870 110.543 108.800 -0.212 0.000 2.759 197 G HA2 0.495 4.455 3.960 -0.000 0.000 0.297 197 G HA3 0.495 4.455 3.960 -0.000 0.000 0.297 197 G C -2.560 172.132 174.900 -0.347 0.000 1.434 197 G CA -0.956 44.031 45.100 -0.189 0.000 0.980 197 G HN 0.892 nan 8.290 nan 0.000 0.531 198 Q N 0.727 120.189 119.800 -0.564 0.000 2.359 198 Q HA 0.735 5.075 4.340 -0.000 0.000 0.274 198 Q C -1.792 173.915 176.000 -0.488 0.000 1.074 198 Q CA -0.729 54.795 55.803 -0.465 0.000 0.810 198 Q CB 2.947 31.365 28.738 -0.533 0.000 1.342 198 Q HN 0.481 nan 8.270 nan 0.000 0.427 199 V N 3.321 123.061 119.914 -0.290 0.000 2.841 199 V HA 0.440 4.560 4.120 -0.000 0.000 0.310 199 V C -1.207 174.679 176.094 -0.347 0.000 1.090 199 V CA -0.904 61.157 62.300 -0.397 0.000 0.930 199 V CB 1.861 33.315 31.823 -0.616 0.000 1.014 199 V HN 0.773 nan 8.190 nan 0.000 0.425 200 L N 5.016 126.028 121.223 -0.352 0.000 2.262 200 L HA 0.573 4.913 4.340 -0.000 0.000 0.288 200 L C -1.067 175.609 176.870 -0.323 0.000 1.035 200 L CA -0.045 54.673 54.840 -0.204 0.000 0.820 200 L CB 0.310 42.324 42.059 -0.075 0.000 1.204 200 L HN 0.539 nan 8.230 nan 0.000 0.424 201 Y N 2.528 122.834 120.300 0.010 0.000 2.308 201 Y HA 0.425 4.974 4.550 -0.000 0.000 0.329 201 Y C 1.363 177.262 175.900 -0.001 0.000 1.111 201 Y CA -0.011 58.089 58.100 -0.001 0.000 1.179 201 Y CB 1.493 39.949 38.460 -0.006 0.000 1.201 201 Y HN 0.673 nan 8.280 nan 0.000 0.483 202 T N -2.375 112.250 114.554 0.118 0.000 3.288 202 T HA 0.125 4.475 4.350 -0.000 0.000 0.293 202 T C -0.374 174.369 174.700 0.072 0.000 1.008 202 T CA -0.551 61.593 62.100 0.073 0.000 0.929 202 T CB -0.154 68.733 68.868 0.032 0.000 1.152 202 T HN 0.514 nan 8.240 nan 0.000 0.517 203 D N 1.284 121.747 120.400 0.105 0.000 2.255 203 D HA 0.306 4.946 4.640 -0.000 0.000 0.249 203 D C 0.737 177.064 176.300 0.045 0.000 1.078 203 D CA -0.382 53.662 54.000 0.072 0.000 0.896 203 D CB 2.001 42.854 40.800 0.088 0.000 1.194 203 D HN 0.033 nan 8.370 nan 0.000 0.429 204 K N 0.719 121.140 120.400 0.035 0.000 2.366 204 K HA 0.041 4.361 4.320 -0.000 0.000 0.198 204 K C 0.337 176.959 176.600 0.036 0.000 1.044 204 K CA 0.255 56.561 56.287 0.032 0.000 0.973 204 K CB -0.036 32.482 32.500 0.030 0.000 0.767 204 K HN 0.350 nan 8.250 nan 0.000 0.475 205 T N 1.061 115.634 114.554 0.032 0.000 2.946 205 T HA -0.128 4.222 4.350 -0.000 0.000 0.312 205 T C 0.914 175.641 174.700 0.046 0.000 1.066 205 T CA 0.583 62.717 62.100 0.056 0.000 1.138 205 T CB 0.164 69.042 68.868 0.017 0.000 1.014 205 T HN 0.401 nan 8.240 nan 0.000 0.544 206 Y N 1.469 121.746 120.300 -0.038 0.000 2.298 206 Y HA 0.145 4.695 4.550 -0.000 0.000 0.287 206 Y C 0.630 176.496 175.900 -0.056 0.000 1.164 206 Y CA 0.548 58.624 58.100 -0.039 0.000 1.229 206 Y CB 0.056 38.495 38.460 -0.035 0.000 0.977 206 Y HN 0.609 nan 8.280 nan 0.000 0.538 207 A N 1.383 123.670 122.820 -0.888 0.000 2.465 207 A HA 0.651 4.971 4.320 -0.000 0.000 0.292 207 A C -0.924 176.326 177.584 -0.558 0.000 1.041 207 A CA -0.934 50.622 52.037 -0.800 0.000 0.718 207 A CB 1.070 19.372 19.000 -1.164 0.000 1.266 207 A HN 0.200 nan 8.150 nan 0.000 0.403 208 M N 0.902 120.199 119.600 -0.505 0.000 2.821 208 M HA 0.900 5.380 4.480 -0.000 0.000 0.304 208 M C 0.497 176.312 176.300 -0.808 0.000 1.233 208 M CA -0.071 54.821 55.300 -0.680 0.000 0.851 208 M CB 1.667 33.741 32.600 -0.878 0.000 1.723 208 M HN 1.649 nan 8.290 nan 0.000 0.493 209 G N 0.097 108.304 108.800 -0.988 0.000 2.337 209 G HA2 0.443 4.402 3.960 -0.000 0.000 0.298 209 G HA3 0.443 4.402 3.960 -0.000 0.000 0.298 209 G C -1.999 172.834 174.900 -0.111 0.000 1.335 209 G CA -0.785 43.990 45.100 -0.543 0.000 0.875 209 G HN 1.099 nan 8.290 nan 0.000 0.579 210 H N -2.080 116.995 119.070 0.008 0.000 2.960 210 H HA 0.842 5.397 4.556 -0.000 0.000 0.338 210 H C -0.925 174.384 175.328 -0.032 0.000 1.261 210 H CA -1.305 54.748 56.048 0.009 0.000 1.136 210 H CB 1.562 31.348 29.762 0.040 0.000 1.875 210 H HN 0.559 nan 8.280 nan 0.000 0.550 211 L N 1.400 122.661 121.223 0.063 0.000 2.362 211 L HA 0.477 4.817 4.340 -0.000 0.000 0.275 211 L C -0.750 176.126 176.870 0.011 0.000 0.998 211 L CA -0.835 54.010 54.840 0.010 0.000 0.820 211 L CB 2.089 44.136 42.059 -0.020 0.000 1.270 211 L HN 0.527 nan 8.230 nan 0.000 0.415 212 I N 3.242 123.842 120.570 0.051 0.000 2.307 212 I HA 0.258 4.428 4.170 -0.000 0.000 0.287 212 I C -0.161 175.969 176.117 0.021 0.000 1.054 212 I CA -0.158 61.172 61.300 0.050 0.000 1.218 212 I CB 1.038 39.174 38.000 0.227 0.000 1.398 212 I HN 0.652 nan 8.210 nan 0.000 0.475 213 Q N 5.905 125.700 119.800 -0.008 0.000 2.248 213 Q HA 0.597 4.937 4.340 -0.000 0.000 0.263 213 Q C -0.422 175.571 176.000 -0.011 0.000 1.007 213 Q CA -0.972 54.813 55.803 -0.030 0.000 0.877 213 Q CB 2.725 31.435 28.738 -0.046 0.000 1.315 213 Q HN 0.474 nan 8.270 nan 0.000 0.454 214 R N 1.114 121.589 120.500 -0.041 0.000 2.480 214 R HA 0.311 4.651 4.340 -0.000 0.000 0.306 214 R C -1.195 175.079 176.300 -0.043 0.000 0.958 214 R CA -0.558 55.515 56.100 -0.046 0.000 0.861 214 R CB 0.923 31.183 30.300 -0.066 0.000 1.171 214 R HN 0.486 nan 8.270 nan 0.000 0.445 215 K N 4.414 124.788 120.400 -0.044 0.000 2.300 215 K HA 0.201 4.521 4.320 -0.000 0.000 0.264 215 K C -0.621 175.947 176.600 -0.054 0.000 1.083 215 K CA -0.483 55.778 56.287 -0.043 0.000 0.958 215 K CB 1.431 33.907 32.500 -0.040 0.000 1.318 215 K HN 0.389 nan 8.250 nan 0.000 0.448 216 K N 1.241 121.615 120.400 -0.044 0.000 2.489 216 K HA -0.051 4.269 4.320 -0.000 0.000 0.278 216 K C 1.031 177.597 176.600 -0.056 0.000 1.000 216 K CA -0.200 56.061 56.287 -0.045 0.000 1.012 216 K CB 1.046 33.543 32.500 -0.005 0.000 0.903 216 K HN 0.253 nan 8.250 nan 0.000 0.485 217 V N 3.744 123.596 119.914 -0.104 0.000 2.878 217 V HA -0.071 4.049 4.120 -0.000 0.000 0.250 217 V C 0.114 176.209 176.094 0.003 0.000 1.075 217 V CA 0.985 63.221 62.300 -0.108 0.000 1.096 217 V CB -0.193 31.498 31.823 -0.219 0.000 0.724 217 V HN 0.654 nan 8.190 nan 0.000 0.467 218 H N -0.513 118.506 119.070 -0.085 0.000 2.504 218 H HA 0.617 5.172 4.556 -0.000 0.000 0.322 218 H C -0.988 174.222 175.328 -0.196 0.000 1.055 218 H CA -0.775 55.173 56.048 -0.167 0.000 1.231 218 H CB 1.680 31.402 29.762 -0.066 0.000 1.417 218 H HN 0.169 nan 8.280 nan 0.000 0.472 219 V N 4.907 124.662 119.914 -0.264 0.000 2.638 219 V HA 0.303 4.423 4.120 -0.000 0.000 0.306 219 V C -0.839 174.990 176.094 -0.442 0.000 1.052 219 V CA -0.822 61.357 62.300 -0.201 0.000 0.885 219 V CB 1.417 33.182 31.823 -0.097 0.000 0.999 219 V HN 0.545 nan 8.190 nan 0.000 0.424 220 F N 1.966 121.922 119.950 0.010 0.000 2.508 220 F HA 0.783 5.310 4.527 -0.000 0.000 0.325 220 F C 1.170 176.970 175.800 -0.000 0.000 1.090 220 F CA 0.418 58.417 58.000 -0.002 0.000 0.945 220 F CB 1.820 40.817 39.000 -0.006 0.000 1.156 220 F HN 0.845 nan 8.300 nan 0.000 0.463 221 G N 2.385 111.289 108.800 0.172 0.000 2.652 221 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.318 221 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.318 221 G C 0.553 175.492 174.900 0.066 0.000 1.295 221 G CA 0.767 45.927 45.100 0.099 0.000 0.999 221 G HN 0.891 nan 8.290 nan 0.000 0.548 222 D N 1.628 122.063 120.400 0.058 0.000 2.352 222 D HA 0.162 4.802 4.640 -0.000 0.000 0.236 222 D C 0.720 177.047 176.300 0.045 0.000 1.148 222 D CA 0.493 54.517 54.000 0.041 0.000 0.844 222 D CB -0.306 40.513 40.800 0.031 0.000 0.933 222 D HN 0.678 nan 8.370 nan 0.000 0.507 223 E N 0.174 120.414 120.200 0.065 0.000 2.418 223 E HA 0.177 4.527 4.350 -0.000 0.000 0.261 223 E C -0.093 176.531 176.600 0.039 0.000 1.070 223 E CA -0.204 56.236 56.400 0.065 0.000 0.931 223 E CB 1.076 30.840 29.700 0.108 0.000 0.954 223 E HN 0.265 nan 8.360 nan 0.000 0.439 224 L N 1.985 123.226 121.223 0.031 0.000 2.289 224 L HA 0.067 4.407 4.340 -0.000 0.000 0.285 224 L C 1.453 178.330 176.870 0.012 0.000 1.049 224 L CA -0.190 54.660 54.840 0.018 0.000 0.804 224 L CB 1.421 43.488 42.059 0.014 0.000 1.195 224 L HN 0.613 nan 8.230 nan 0.000 0.428 225 S N 2.728 118.429 115.700 0.003 0.000 2.453 225 S HA -0.019 4.451 4.470 -0.000 0.000 0.231 225 S C 0.320 174.912 174.600 -0.013 0.000 1.005 225 S CA 0.173 58.370 58.200 -0.006 0.000 0.949 225 S CB -0.064 63.127 63.200 -0.015 0.000 0.774 225 S HN 0.394 nan 8.310 nan 0.000 0.510 226 L N 2.212 123.428 121.223 -0.012 0.000 2.298 226 L HA 0.630 4.970 4.340 -0.000 0.000 0.284 226 L C -1.138 175.717 176.870 -0.023 0.000 1.013 226 L CA -0.555 54.272 54.840 -0.021 0.000 0.824 226 L CB 1.776 43.822 42.059 -0.022 0.000 1.221 226 L HN 0.020 nan 8.230 nan 0.000 0.418 227 V N 3.443 123.335 119.914 -0.037 0.000 2.555 227 V HA 0.480 4.600 4.120 -0.000 0.000 0.302 227 V C -0.015 176.034 176.094 -0.075 0.000 1.038 227 V CA -0.605 61.665 62.300 -0.050 0.000 0.887 227 V CB 2.108 33.898 31.823 -0.055 0.000 0.991 227 V HN 0.760 nan 8.190 nan 0.000 0.434 228 T N 6.251 120.756 114.554 -0.081 0.000 2.727 228 T HA 0.386 4.736 4.350 -0.000 0.000 0.298 228 T C 1.199 175.783 174.700 -0.194 0.000 0.942 228 T CA -0.182 61.857 62.100 -0.101 0.000 0.997 228 T CB 0.746 69.576 68.868 -0.063 0.000 0.917 228 T HN 0.419 nan 8.240 nan 0.000 0.487 229 L N 2.357 123.396 121.223 -0.306 0.000 2.068 229 L HA 0.258 4.598 4.340 -0.000 0.000 0.204 229 L C -0.126 176.132 176.870 -1.019 0.000 1.076 229 L CA 1.160 55.555 54.840 -0.741 0.000 0.753 229 L CB 0.025 41.535 42.059 -0.915 0.000 0.910 229 L HN 0.531 nan 8.230 nan 0.000 0.439 230 F N -1.070 118.872 119.950 -0.014 0.000 2.619 230 F HA 0.503 5.030 4.527 -0.000 0.000 0.308 230 F C -0.273 175.494 175.800 -0.055 0.000 1.097 230 F CA -1.038 56.946 58.000 -0.027 0.000 0.953 230 F CB 1.467 40.450 39.000 -0.029 0.000 1.287 230 F HN -0.149 nan 8.300 nan 0.000 0.446 231 R N 0.840 121.401 120.500 0.103 0.000 2.574 231 R HA 0.802 5.142 4.340 -0.000 0.000 0.288 231 R C -2.001 174.233 176.300 -0.110 0.000 1.004 231 R CA -0.515 55.560 56.100 -0.041 0.000 0.895 231 R CB 1.400 31.669 30.300 -0.052 0.000 1.191 231 R HN 0.801 nan 8.270 nan 0.000 0.444 232 c N 4.689 123.105 118.600 -0.306 0.000 2.358 232 c HA 0.786 5.356 4.570 -0.000 0.000 0.342 232 c C -0.085 173.829 174.090 -0.294 0.000 1.234 232 c CA -0.502 55.642 56.329 -0.310 0.000 1.969 232 c CB 0.335 42.535 42.510 -0.516 0.000 2.346 232 c HN 0.908 nan 8.230 nan 0.000 0.525 233 I N 5.047 125.502 120.570 -0.190 0.000 2.680 233 I HA 0.403 4.573 4.170 -0.000 0.000 0.291 233 I C -1.739 174.276 176.117 -0.170 0.000 1.244 233 I CA -0.145 61.026 61.300 -0.216 0.000 1.042 233 I CB 1.748 39.634 38.000 -0.189 0.000 1.277 233 I HN 0.573 nan 8.210 nan 0.000 0.423 234 Q N 5.639 125.305 119.800 -0.222 0.000 2.323 234 Q HA 0.439 4.779 4.340 -0.000 0.000 0.271 234 Q C -1.253 174.633 176.000 -0.191 0.000 1.048 234 Q CA -0.860 54.850 55.803 -0.154 0.000 0.792 234 Q CB 2.648 31.334 28.738 -0.086 0.000 1.280 234 Q HN 0.611 nan 8.270 nan 0.000 0.441 235 N N 2.299 120.921 118.700 -0.129 0.000 2.513 235 N HA 0.273 5.013 4.740 -0.000 0.000 0.268 235 N C -0.305 175.157 175.510 -0.080 0.000 1.180 235 N CA 0.239 53.215 53.050 -0.122 0.000 0.948 235 N CB 0.704 39.159 38.487 -0.053 0.000 1.083 235 N HN 0.391 nan 8.380 nan 0.000 0.455 236 M N 2.380 121.934 119.600 -0.076 0.000 2.578 236 M HA 0.503 4.983 4.480 -0.000 0.000 0.321 236 M C -1.979 174.325 176.300 0.006 0.000 1.182 236 M CA -1.961 53.322 55.300 -0.028 0.000 0.965 236 M CB 1.097 33.677 32.600 -0.034 0.000 1.694 236 M HN 0.303 nan 8.290 nan 0.000 0.461 237 P HA 0.371 nan 4.420 nan 0.000 0.284 237 P C -0.439 176.877 177.300 0.027 0.000 1.292 237 P CA -0.248 62.866 63.100 0.023 0.000 0.800 237 P CB 1.358 33.071 31.700 0.022 0.000 1.188 238 E N -1.185 119.031 120.200 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 0.424 56.839 56.400 0.025 0.000 0.886 238 E CB 0.251 29.964 29.700 0.023 0.000 0.944 238 E HN 0.517 nan 8.360 nan 0.000 0.492 239 T N -1.101 113.465 114.554 0.021 0.000 2.881 239 T HA 0.455 4.805 4.350 -0.000 0.000 0.291 239 T C 0.053 174.766 174.700 0.021 0.000 0.990 239 T CA -0.832 61.280 62.100 0.019 0.000 0.976 239 T CB 1.172 70.050 68.868 0.016 0.000 0.970 239 T HN 0.098 nan 8.240 nan 0.000 0.438 240 L N 0.645 121.881 121.223 0.021 0.000 3.664 240 L HA -0.096 4.244 4.340 -0.000 0.000 0.560 240 L C -2.446 174.441 176.870 0.029 0.000 1.285 240 L CA -0.590 54.264 54.840 0.023 0.000 0.864 240 L CB -1.489 40.583 42.059 0.021 0.000 1.512 240 L HN 0.517 nan 8.230 nan 0.000 0.853 241 P HA 0.228 nan 4.420 nan 0.000 0.271 241 P C -0.444 176.886 177.300 0.050 0.000 1.226 241 P CA 0.141 63.266 63.100 0.042 0.000 0.765 241 P CB 0.598 32.325 31.700 0.046 0.000 0.835 242 N N 2.281 121.013 118.700 0.054 0.000 2.751 242 N HA 0.219 4.959 4.740 -0.000 0.000 0.234 242 N C -1.333 174.220 175.510 0.072 0.000 1.403 242 N CA -0.476 52.609 53.050 0.059 0.000 0.747 242 N CB 0.266 38.779 38.487 0.044 0.000 1.326 242 N HN 0.192 nan 8.380 nan 0.000 0.532 243 N N 0.457 119.220 118.700 0.106 0.000 2.314 243 N HA 0.374 5.114 4.740 -0.000 0.000 0.294 243 N C -0.668 174.948 175.510 0.176 0.000 1.029 243 N CA -0.377 52.746 53.050 0.122 0.000 0.845 243 N CB 1.745 40.295 38.487 0.105 0.000 1.321 243 N HN 0.418 nan 8.380 nan 0.000 0.481 244 S N 0.247 116.032 115.700 0.142 0.000 2.687 244 S HA 0.613 5.083 4.470 -0.000 0.000 0.283 244 S C -0.235 174.489 174.600 0.207 0.000 1.170 244 S CA -0.563 57.725 58.200 0.146 0.000 1.008 244 S CB 1.466 64.733 63.200 0.111 0.000 1.026 244 S HN 0.554 nan 8.310 nan 0.000 0.541 245 c N 2.303 121.054 118.600 0.251 0.000 2.505 245 c HA 0.659 5.229 4.570 -0.000 0.000 0.342 245 c C -1.496 172.789 174.090 0.325 0.000 1.121 245 c CA -0.568 55.934 56.329 0.287 0.000 1.306 245 c CB -0.037 42.695 42.510 0.370 0.000 1.897 245 c HN 0.911 nan 8.230 nan 0.000 0.446 246 Y N 3.701 124.078 120.300 0.128 0.000 2.429 246 Y HA 0.776 5.326 4.550 -0.000 0.000 0.342 246 Y C -0.177 175.779 175.900 0.094 0.000 1.004 246 Y CA -0.077 58.094 58.100 0.119 0.000 1.075 246 Y CB 1.766 40.295 38.460 0.114 0.000 1.214 246 Y HN 0.627 nan 8.280 nan 0.000 0.455 247 S N 3.586 119.114 115.700 -0.288 0.000 2.543 247 S HA 0.903 5.372 4.470 -0.000 0.000 0.273 247 S C -1.841 172.456 174.600 -0.505 0.000 1.152 247 S CA 0.031 58.118 58.200 -0.188 0.000 0.910 247 S CB 0.781 63.935 63.200 -0.077 0.000 1.105 247 S HN 1.294 nan 8.310 nan 0.000 0.465 248 A N 2.183 124.737 122.820 -0.443 0.000 2.604 248 A HA 0.987 5.307 4.320 -0.000 0.000 0.295 248 A C -0.124 176.937 177.584 -0.871 0.000 1.067 248 A CA -0.129 51.480 52.037 -0.712 0.000 0.683 248 A CB 1.165 19.885 19.000 -0.468 0.000 1.281 248 A HN 1.614 nan 8.150 nan 0.000 0.407 249 G N -0.449 107.580 108.800 -1.285 0.000 2.606 249 G HA2 0.585 4.545 3.960 -0.000 0.000 0.300 249 G HA3 0.585 4.545 3.960 -0.000 0.000 0.300 249 G C -1.533 173.331 174.900 -0.059 0.000 1.360 249 G CA -0.589 44.108 45.100 -0.672 0.000 0.783 249 G HN 0.777 nan 8.290 nan 0.000 0.484 250 I N 0.642 121.427 120.570 0.358 0.000 2.460 250 I HA 0.674 4.844 4.170 -0.000 0.000 0.298 250 I C 0.363 176.761 176.117 0.468 0.000 0.989 250 I CA -0.686 60.869 61.300 0.425 0.000 1.173 250 I CB 1.864 40.073 38.000 0.348 0.000 1.338 250 I HN 0.739 nan 8.210 nan 0.000 0.456 251 A N 4.758 127.837 122.820 0.431 0.000 2.572 251 A HA 0.677 4.997 4.320 -0.000 0.000 0.295 251 A C -1.171 176.622 177.584 0.347 0.000 1.072 251 A CA -0.763 51.470 52.037 0.327 0.000 0.691 251 A CB 1.831 20.953 19.000 0.203 0.000 1.291 251 A HN 0.602 nan 8.150 nan 0.000 0.404 252 K N 1.410 121.952 120.400 0.235 0.000 2.248 252 K HA 0.679 4.999 4.320 -0.000 0.000 0.281 252 K C -1.397 175.223 176.600 0.033 0.000 1.054 252 K CA 0.081 56.398 56.287 0.050 0.000 0.903 252 K CB 0.203 32.658 32.500 -0.075 0.000 1.077 252 K HN 0.557 nan 8.250 nan 0.000 0.474 253 L N 2.893 124.154 121.223 0.065 0.000 2.346 253 L HA 0.506 4.845 4.340 -0.000 0.000 0.274 253 L C -0.333 176.525 176.870 -0.020 0.000 1.007 253 L CA -1.195 53.627 54.840 -0.030 0.000 0.818 253 L CB 2.016 43.940 42.059 -0.226 0.000 1.284 253 L HN 0.655 nan 8.230 nan 0.000 0.424 254 E N 1.263 121.416 120.200 -0.078 0.000 2.214 254 E HA 0.133 4.483 4.350 -0.000 0.000 0.274 254 E C -0.624 175.903 176.600 -0.122 0.000 0.977 254 E CA -0.559 55.787 56.400 -0.090 0.000 0.827 254 E CB 1.393 31.011 29.700 -0.136 0.000 1.130 254 E HN 0.447 nan 8.360 nan 0.000 0.394 255 E N 2.252 122.398 120.200 -0.091 0.000 2.498 255 E HA 0.082 4.432 4.350 -0.000 0.000 0.252 255 E C 0.239 176.753 176.600 -0.144 0.000 1.025 255 E CA 1.128 57.477 56.400 -0.085 0.000 0.938 255 E CB -0.323 29.352 29.700 -0.042 0.000 0.947 255 E HN 0.783 nan 8.360 nan 0.000 0.478 256 G N 4.263 112.983 108.800 -0.133 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 -0.129 174.686 174.900 -0.142 0.000 0.998 256 G CA -0.088 44.930 45.100 -0.137 0.000 0.651 256 G HN 0.607 nan 8.290 nan 0.000 0.489 257 D N 1.333 121.637 120.400 -0.160 0.000 2.357 257 D HA 0.523 5.162 4.640 -0.000 0.000 0.242 257 D C 0.475 176.693 176.300 -0.136 0.000 1.153 257 D CA 0.447 54.361 54.000 -0.143 0.000 0.918 257 D CB 0.812 41.521 40.800 -0.152 0.000 1.181 257 D HN 0.532 nan 8.370 nan 0.000 0.435 258 E N 0.182 120.319 120.200 -0.105 0.000 2.266 258 E HA 0.462 4.812 4.350 -0.000 0.000 0.268 258 E C -0.664 175.900 176.600 -0.060 0.000 0.879 258 E CA -0.681 55.667 56.400 -0.087 0.000 0.762 258 E CB 2.080 31.747 29.700 -0.055 0.000 1.199 258 E HN 0.179 nan 8.360 nan 0.000 0.422 259 L N 2.837 124.032 121.223 -0.046 0.000 2.317 259 L HA 0.429 4.769 4.340 -0.000 0.000 0.281 259 L C -0.281 176.708 176.870 0.200 0.000 1.024 259 L CA -0.613 54.258 54.840 0.051 0.000 0.810 259 L CB 1.338 43.397 42.059 0.001 0.000 1.240 259 L HN 0.552 nan 8.230 nan 0.000 0.427 260 Q N 3.236 123.159 119.800 0.204 0.000 2.379 260 Q HA 0.636 4.975 4.340 -0.000 0.000 0.278 260 Q C -1.552 174.412 176.000 -0.060 0.000 1.068 260 Q CA -0.881 55.036 55.803 0.189 0.000 0.816 260 Q CB 3.007 31.864 28.738 0.199 0.000 1.387 260 Q HN 0.601 nan 8.270 nan 0.000 0.413 261 L N 1.899 122.965 121.223 -0.261 0.000 2.280 261 L HA 0.872 5.212 4.340 -0.000 0.000 0.287 261 L C -1.371 175.350 176.870 -0.249 0.000 1.023 261 L CA -0.519 54.061 54.840 -0.432 0.000 0.819 261 L CB 1.227 42.782 42.059 -0.841 0.000 1.212 261 L HN 0.920 nan 8.230 nan 0.000 0.420 262 A N 6.374 129.008 122.820 -0.309 0.000 2.343 262 A HA 0.690 5.009 4.320 -0.000 0.000 0.316 262 A C -0.760 176.671 177.584 -0.255 0.000 1.104 262 A CA -0.570 51.109 52.037 -0.597 0.000 0.768 262 A CB 1.031 19.563 19.000 -0.780 0.000 1.213 262 A HN 0.716 nan 8.150 nan 0.000 0.456 263 I N 4.190 124.617 120.570 -0.239 0.000 2.306 263 I HA 0.268 4.438 4.170 -0.000 0.000 0.288 263 I C -1.888 174.262 176.117 0.056 0.000 1.036 263 I CA -1.924 59.377 61.300 0.000 0.000 1.221 263 I CB 1.782 39.812 38.000 0.051 0.000 1.385 263 I HN 0.438 nan 8.210 nan 0.000 0.472 264 P HA 0.120 nan 4.420 nan 0.000 0.231 264 P C -0.604 176.614 177.300 -0.136 0.000 1.756 264 P CA 0.124 63.201 63.100 -0.037 0.000 0.990 264 P CB -0.100 31.601 31.700 0.002 0.000 1.973 265 R N 0.774 121.217 120.500 -0.095 0.000 2.561 265 R HA 0.278 4.618 4.340 -0.000 0.000 0.266 265 R C -0.438 175.837 176.300 -0.042 0.000 1.091 265 R CA -0.750 55.307 56.100 -0.072 0.000 0.927 265 R CB 1.762 32.038 30.300 -0.039 0.000 1.240 265 R HN 0.238 nan 8.270 nan 0.000 0.449 266 E N 2.163 122.339 120.200 -0.040 0.000 2.344 266 E HA -0.001 4.349 4.350 -0.000 0.000 0.270 266 E C -0.037 176.566 176.600 0.005 0.000 1.021 266 E CA -0.056 56.336 56.400 -0.013 0.000 0.887 266 E CB 0.432 30.122 29.700 -0.017 0.000 0.997 266 E HN 0.393 nan 8.360 nan 0.000 0.429 267 N N 1.540 120.250 118.700 0.017 0.000 2.688 267 N HA -0.217 4.522 4.740 -0.000 0.000 0.258 267 N C -1.148 174.372 175.510 0.016 0.000 1.016 267 N CA 0.540 53.600 53.050 0.016 0.000 0.747 267 N CB -0.572 37.922 38.487 0.011 0.000 0.895 267 N HN 0.557 nan 8.380 nan 0.000 0.543 268 A N 1.343 124.176 122.820 0.022 0.000 2.483 268 A HA 0.141 4.461 4.320 -0.000 0.000 0.238 268 A C 0.664 178.267 177.584 0.031 0.000 1.070 268 A CA 0.237 52.299 52.037 0.042 0.000 0.770 268 A CB 0.397 19.440 19.000 0.071 0.000 1.008 268 A HN 0.340 nan 8.150 nan 0.000 0.497 269 Q N 1.627 121.459 119.800 0.053 0.000 2.465 269 Q HA 0.424 4.764 4.340 -0.000 0.000 0.237 269 Q C -0.203 175.812 176.000 0.025 0.000 1.051 269 Q CA 0.165 55.986 55.803 0.031 0.000 0.874 269 Q CB 0.448 29.209 28.738 0.038 0.000 1.207 269 Q HN 0.724 nan 8.270 nan 0.000 0.508 270 I N -2.367 118.176 120.570 -0.044 0.000 3.170 270 I HA 0.692 4.862 4.170 -0.000 0.000 0.312 270 I C -0.114 175.938 176.117 -0.109 0.000 1.085 270 I CA -1.142 60.079 61.300 -0.131 0.000 0.999 270 I CB 2.143 39.988 38.000 -0.258 0.000 1.233 270 I HN 0.123 nan 8.210 nan 0.000 0.467 271 S N 1.394 117.016 115.700 -0.130 0.000 2.525 271 S HA 0.571 5.041 4.470 -0.000 0.000 0.290 271 S C 0.018 174.566 174.600 -0.087 0.000 1.152 271 S CA -0.787 57.367 58.200 -0.078 0.000 1.072 271 S CB 0.895 64.067 63.200 -0.048 0.000 1.027 271 S HN 0.621 nan 8.310 nan 0.000 0.500 272 L N 3.269 124.458 121.223 -0.057 0.000 2.928 272 L HA 0.358 4.698 4.340 -0.000 0.000 0.246 272 L C -0.356 176.517 176.870 0.006 0.000 1.239 272 L CA -0.248 54.561 54.840 -0.053 0.000 1.035 272 L CB 0.009 42.026 42.059 -0.069 0.000 1.360 272 L HN 0.525 nan 8.230 nan 0.000 0.529 273 D N 0.684 121.101 120.400 0.029 0.000 2.308 273 D HA 0.115 4.755 4.640 -0.000 0.000 0.251 273 D C 1.245 177.620 176.300 0.125 0.000 1.127 273 D CA 0.089 54.129 54.000 0.066 0.000 0.876 273 D CB 2.294 43.131 40.800 0.061 0.000 1.176 273 D HN 0.171 nan 8.370 nan 0.000 0.446 274 G N 1.804 110.690 108.800 0.142 0.000 2.586 274 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.215 274 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.215 274 G C 0.828 175.879 174.900 0.253 0.000 1.128 274 G CA 0.334 45.560 45.100 0.210 0.000 0.774 274 G HN 0.500 nan 8.290 nan 0.000 0.543 275 D N -0.805 119.720 120.400 0.208 0.000 2.369 275 D HA 0.095 4.735 4.640 -0.000 0.000 0.211 275 D C 1.434 177.934 176.300 0.334 0.000 1.077 275 D CA -0.090 54.034 54.000 0.207 0.000 0.842 275 D CB 0.392 41.262 40.800 0.117 0.000 0.947 275 D HN 0.168 nan 8.370 nan 0.000 0.509 276 V N -0.615 119.502 119.914 0.338 0.000 3.497 276 V HA 0.192 4.312 4.120 -0.000 0.000 0.272 276 V C -0.262 175.913 176.094 0.136 0.000 1.474 276 V CA 0.747 63.204 62.300 0.261 0.000 1.025 276 V CB 0.962 32.862 31.823 0.128 0.000 0.820 276 V HN 0.127 nan 8.190 nan 0.000 0.437 277 T N 2.967 117.636 114.554 0.191 0.000 2.963 277 T HA 0.602 4.952 4.350 -0.000 0.000 0.328 277 T C -0.962 173.941 174.700 0.339 0.000 1.048 277 T CA -0.186 61.943 62.100 0.048 0.000 1.033 277 T CB 0.455 69.313 68.868 -0.016 0.000 1.010 277 T HN 0.327 nan 8.240 nan 0.000 0.469 278 F N 1.056 121.171 119.950 0.276 0.000 2.664 278 F HA 0.938 5.464 4.527 -0.000 0.000 0.317 278 F C -1.701 174.094 175.800 -0.008 0.000 1.108 278 F CA -2.013 56.116 58.000 0.215 0.000 0.957 278 F CB 1.397 40.513 39.000 0.193 0.000 1.365 278 F HN 0.320 nan 8.300 nan 0.000 0.475 279 F N 0.617 120.350 119.950 -0.361 0.000 2.605 279 F HA 0.809 5.336 4.527 -0.000 0.000 0.320 279 F C -0.766 174.613 175.800 -0.701 0.000 1.159 279 F CA -1.081 56.499 58.000 -0.701 0.000 0.999 279 F CB 1.774 40.015 39.000 -1.265 0.000 1.258 279 F HN 0.996 nan 8.300 nan 0.000 0.464 280 G N 2.417 110.489 108.800 -1.214 0.000 2.660 280 G HA2 0.846 4.806 3.960 -0.000 0.000 0.290 280 G HA3 0.846 4.806 3.960 -0.000 0.000 0.290 280 G C -2.383 171.820 174.900 -1.163 0.000 1.432 280 G CA -0.375 43.980 45.100 -1.241 0.000 0.807 280 G HN 1.173 nan 8.290 nan 0.000 0.485 281 A N -0.551 121.948 122.820 -0.535 0.000 2.475 281 A HA 0.830 5.150 4.320 -0.000 0.000 0.301 281 A C -1.715 175.973 177.584 0.173 0.000 1.059 281 A CA -0.609 51.337 52.037 -0.152 0.000 0.710 281 A CB 2.084 20.944 19.000 -0.233 0.000 1.288 281 A HN 1.775 nan 8.150 nan 0.000 0.408 282 L N 0.935 122.388 121.223 0.384 0.000 2.385 282 L HA 0.653 4.993 4.340 -0.000 0.000 0.273 282 L C -0.316 176.735 176.870 0.301 0.000 0.990 282 L CA -0.367 54.690 54.840 0.361 0.000 0.821 282 L CB 1.781 44.089 42.059 0.415 0.000 1.279 282 L HN 0.697 nan 8.230 nan 0.000 0.412 283 K N 5.207 125.662 120.400 0.093 0.000 2.276 283 K HA 0.499 4.819 4.320 -0.000 0.000 0.285 283 K C -0.978 175.510 176.600 -0.188 0.000 1.062 283 K CA -0.480 55.592 56.287 -0.358 0.000 0.918 283 K CB 0.559 32.756 32.500 -0.504 0.000 1.055 283 K HN 0.751 nan 8.250 nan 0.000 0.477 284 L N 5.113 126.233 121.223 -0.172 0.000 2.436 284 L HA 0.207 4.547 4.340 -0.000 0.000 0.265 284 L C 0.645 177.474 176.870 -0.069 0.000 1.168 284 L CA -0.616 54.191 54.840 -0.054 0.000 0.815 284 L CB 0.413 42.484 42.059 0.020 0.000 1.109 284 L HN 0.594 nan 8.230 nan 0.000 0.462 285 L N 0.000 121.201 121.223 -0.037 0.000 2.949 285 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 285 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 285 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502