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 1osg_1_F 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 0.000 176.092 176.094 -0.004 0.000 1.182 142 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 142 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 143 T N 0.748 115.303 114.554 0.002 0.000 2.944 143 T HA 0.601 4.951 4.350 0.000 0.000 0.284 143 T C -0.351 174.354 174.700 0.009 0.000 1.010 143 T CA -0.266 61.838 62.100 0.006 0.000 1.025 143 T CB 2.197 71.074 68.868 0.014 0.000 1.079 143 T HN 0.613 nan 8.240 nan 0.000 0.516 144 Q N 2.602 122.412 119.800 0.016 0.000 2.368 144 Q HA 0.266 4.606 4.340 0.000 0.000 0.256 144 Q C -0.989 175.051 176.000 0.066 0.000 0.980 144 Q CA -0.795 55.024 55.803 0.026 0.000 0.887 144 Q CB 0.944 29.696 28.738 0.024 0.000 1.221 144 Q HN 0.642 nan 8.270 nan 0.000 0.458 145 D N 1.915 122.357 120.400 0.070 0.000 2.382 145 D HA 0.254 4.895 4.640 0.000 0.000 0.245 145 D C -0.387 176.015 176.300 0.170 0.000 1.120 145 D CA 0.095 54.164 54.000 0.115 0.000 0.890 145 D CB 0.699 41.565 40.800 0.110 0.000 1.201 145 D HN 0.544 nan 8.370 nan 0.000 0.433 146 C N 0.723 120.144 119.300 0.203 0.000 3.312 146 C HA 0.801 5.261 4.460 0.000 0.000 0.332 146 C C -1.088 173.937 174.990 0.057 0.000 1.340 146 C CA -1.150 57.995 59.018 0.211 0.000 1.265 146 C CB 0.303 28.244 27.740 0.335 0.000 1.563 146 C HN 0.621 nan 8.230 nan 0.000 0.471 147 L N 1.316 122.439 121.223 -0.167 0.000 2.516 147 L HA 0.582 4.922 4.340 0.000 0.000 0.267 147 L C -0.796 175.689 176.870 -0.642 0.000 0.957 147 L CA 0.092 54.658 54.840 -0.456 0.000 0.860 147 L CB 1.647 43.528 42.059 -0.297 0.000 1.265 147 L HN 0.966 nan 8.230 nan 0.000 0.403 148 Q N 4.045 123.250 119.800 -0.991 0.000 2.274 148 Q HA 0.705 5.045 4.340 0.000 0.000 0.260 148 Q C -1.732 173.995 176.000 -0.454 0.000 0.974 148 Q CA -0.705 54.702 55.803 -0.661 0.000 0.876 148 Q CB 1.976 30.391 28.738 -0.539 0.000 1.297 148 Q HN 0.661 nan 8.270 nan 0.000 0.446 149 L N 4.918 125.924 121.223 -0.362 0.000 2.362 149 L HA 0.640 4.980 4.340 0.000 0.000 0.271 149 L C -0.396 176.514 176.870 0.068 0.000 1.002 149 L CA -1.004 53.715 54.840 -0.202 0.000 0.818 149 L CB 1.763 43.526 42.059 -0.494 0.000 1.298 149 L HN 0.651 nan 8.230 nan 0.000 0.420 150 I N -0.448 120.290 120.570 0.280 0.000 2.785 150 I HA 0.796 4.966 4.170 0.000 0.000 0.302 150 I C 0.130 176.550 176.117 0.504 0.000 1.069 150 I CA -0.952 60.599 61.300 0.418 0.000 1.045 150 I CB 2.024 40.184 38.000 0.265 0.000 1.236 150 I HN 0.612 nan 8.210 nan 0.000 0.429 151 A N 2.723 125.799 122.820 0.427 0.000 2.531 151 A HA 0.086 4.406 4.320 0.000 0.000 0.236 151 A C -0.204 177.430 177.584 0.084 0.000 1.062 151 A CA 0.191 52.314 52.037 0.143 0.000 0.760 151 A CB -0.034 18.971 19.000 0.009 0.000 0.995 151 A HN 0.800 nan 8.150 nan 0.000 0.501 152 D N 1.823 122.221 120.400 -0.004 0.000 2.467 152 D HA 0.235 4.875 4.640 0.000 0.000 0.220 152 D C 1.444 177.729 176.300 -0.025 0.000 1.103 152 D CA 0.488 54.493 54.000 0.009 0.000 0.886 152 D CB 0.640 41.446 40.800 0.009 0.000 1.025 152 D HN 0.470 nan 8.370 nan 0.000 0.514 153 S N 2.867 118.565 115.700 -0.004 0.000 2.419 153 S HA -0.164 4.306 4.470 0.000 0.000 0.233 153 S C 1.142 175.733 174.600 -0.015 0.000 1.016 153 S CA 0.858 59.051 58.200 -0.012 0.000 0.974 153 S CB -0.179 63.023 63.200 0.004 0.000 0.786 153 S HN 0.537 nan 8.310 nan 0.000 0.492 154 E N 1.117 121.312 120.200 -0.007 0.000 2.445 154 E HA 0.150 4.500 4.350 0.000 0.000 0.189 154 E C -0.540 176.051 176.600 -0.015 0.000 1.069 154 E CA 0.036 56.432 56.400 -0.007 0.000 0.871 154 E CB 0.341 30.042 29.700 0.002 0.000 0.991 154 E HN 0.523 nan 8.360 nan 0.000 0.481 155 T N 1.536 116.073 114.554 -0.027 0.000 2.912 155 T HA 0.335 4.685 4.350 0.000 0.000 0.299 155 T C -2.626 172.044 174.700 -0.050 0.000 1.052 155 T CA -1.626 60.453 62.100 -0.035 0.000 0.996 155 T CB 2.013 70.857 68.868 -0.040 0.000 1.070 155 T HN -0.108 nan 8.240 nan 0.000 0.465 156 P HA 0.261 nan 4.420 nan 0.000 0.276 156 P C 0.096 177.359 177.300 -0.062 0.000 1.244 156 P CA -0.436 62.635 63.100 -0.048 0.000 0.801 156 P CB 0.076 31.757 31.700 -0.031 0.000 1.006 157 T N -0.750 113.763 114.554 -0.068 0.000 2.932 157 T HA 0.304 4.654 4.350 0.000 0.000 0.312 157 T C 0.527 175.211 174.700 -0.027 0.000 1.071 157 T CA -0.400 61.656 62.100 -0.074 0.000 1.128 157 T CB -0.299 68.524 68.868 -0.075 0.000 0.984 157 T HN 0.178 nan 8.240 nan 0.000 0.549 158 I N 2.877 123.450 120.570 0.005 0.000 2.342 158 I HA 0.201 4.371 4.170 0.000 0.000 0.291 158 I C 0.528 176.725 176.117 0.134 0.000 1.010 158 I CA -0.601 60.732 61.300 0.054 0.000 1.308 158 I CB 0.987 39.017 38.000 0.050 0.000 1.400 158 I HN 0.497 nan 8.210 nan 0.000 0.488 159 Q N 6.923 126.784 119.800 0.100 0.000 2.290 159 Q HA 0.399 4.740 4.340 0.000 0.000 0.259 159 Q C -0.659 175.432 176.000 0.153 0.000 0.941 159 Q CA -0.432 55.446 55.803 0.124 0.000 0.912 159 Q CB 2.024 30.801 28.738 0.064 0.000 1.244 159 Q HN 0.493 nan 8.270 nan 0.000 0.441 160 K N 1.025 121.574 120.400 0.249 0.000 2.954 160 K HA 0.285 4.605 4.320 0.000 0.000 0.171 160 K C -0.304 176.440 176.600 0.239 0.000 1.079 160 K CA -0.355 56.065 56.287 0.222 0.000 0.908 160 K CB 1.077 33.728 32.500 0.251 0.000 1.142 160 K HN 0.917 nan 8.250 nan 0.000 0.613 161 G N 1.398 110.288 108.800 0.151 0.000 2.612 161 G HA2 -0.306 3.654 3.960 0.000 0.000 0.196 161 G HA3 -0.306 3.654 3.960 0.000 0.000 0.196 161 G C 0.417 175.403 174.900 0.143 0.000 0.125 161 G CA 0.663 45.833 45.100 0.116 0.000 1.132 161 G HN 0.581 nan 8.290 nan 0.000 0.536 162 S N 0.268 115.995 115.700 0.046 0.000 1.718 162 S HA -0.253 4.217 4.470 0.000 0.000 0.238 162 S C 0.655 175.109 174.600 -0.243 0.000 0.893 162 S CA 1.918 60.066 58.200 -0.086 0.000 1.410 162 S CB -1.211 61.942 63.200 -0.078 0.000 1.761 162 S HN 1.362 nan 8.310 nan 0.000 0.531 163 Y N 1.443 121.720 120.300 -0.038 0.000 2.446 163 Y HA 0.645 5.195 4.550 0.000 0.000 0.338 163 Y C 0.557 176.356 175.900 -0.168 0.000 1.055 163 Y CA -0.488 57.514 58.100 -0.163 0.000 1.101 163 Y CB 1.675 39.977 38.460 -0.262 0.000 1.221 163 Y HN 0.002 nan 8.280 nan 0.000 0.460 164 T N 3.896 118.368 114.554 -0.136 0.000 2.779 164 T HA 0.532 4.882 4.350 0.000 0.000 0.280 164 T C -1.092 173.418 174.700 -0.317 0.000 0.987 164 T CA -0.560 61.471 62.100 -0.115 0.000 0.966 164 T CB 0.125 68.946 68.868 -0.079 0.000 0.933 164 T HN 0.243 nan 8.240 nan 0.000 0.442 165 F N 1.509 121.439 119.950 -0.033 0.000 2.492 165 F HA 0.584 5.111 4.527 0.000 0.000 0.327 165 F C 0.190 175.853 175.800 -0.229 0.000 1.079 165 F CA -1.058 56.886 58.000 -0.095 0.000 0.967 165 F CB 1.363 40.322 39.000 -0.067 0.000 1.169 165 F HN 0.161 nan 8.300 nan 0.000 0.472 166 V N 4.339 124.107 119.914 -0.243 0.000 2.465 166 V HA 0.308 4.428 4.120 0.000 0.000 0.279 166 V C -2.094 173.482 176.094 -0.863 0.000 1.045 166 V CA -1.856 60.059 62.300 -0.642 0.000 0.938 166 V CB 1.206 32.387 31.823 -1.071 0.000 0.986 166 V HN 0.464 nan 8.190 nan 0.000 0.467 167 P HA 0.143 nan 4.420 nan 0.000 0.282 167 P C -0.976 176.058 177.300 -0.443 0.000 1.274 167 P CA -0.227 62.636 63.100 -0.395 0.000 0.770 167 P CB 0.409 31.992 31.700 -0.195 0.000 0.867 168 W N 3.499 124.820 121.300 0.036 0.000 2.415 168 W HA 0.643 5.303 4.660 0.000 0.000 0.355 168 W C 0.057 176.595 176.519 0.032 0.000 1.161 168 W CA -0.826 56.547 57.345 0.047 0.000 1.315 168 W CB 1.207 30.709 29.460 0.071 0.000 1.261 168 W HN 0.155 nan 8.180 nan 0.000 0.636 169 L N 1.922 123.358 121.223 0.356 0.000 2.409 169 L HA 0.425 4.765 4.340 0.000 0.000 0.262 169 L C -1.096 175.868 176.870 0.156 0.000 0.992 169 L CA -1.367 53.590 54.840 0.194 0.000 0.817 169 L CB 1.765 43.913 42.059 0.150 0.000 1.350 169 L HN 0.249 nan 8.230 nan 0.000 0.411 170 L N 2.318 123.595 121.223 0.090 0.000 2.433 170 L HA 0.155 4.495 4.340 0.000 0.000 0.275 170 L C 1.070 177.972 176.870 0.053 0.000 1.128 170 L CA 0.905 55.766 54.840 0.035 0.000 0.875 170 L CB 1.248 43.319 42.059 0.020 0.000 1.171 170 L HN 0.768 nan 8.230 nan 0.000 0.463 171 S N 5.427 121.141 115.700 0.025 0.000 2.336 171 S HA 0.140 4.610 4.470 0.000 0.000 0.216 171 S C 0.209 174.931 174.600 0.204 0.000 1.032 171 S CA 0.943 59.205 58.200 0.102 0.000 0.973 171 S CB -0.062 63.201 63.200 0.105 0.000 0.888 171 S HN 0.654 nan 8.310 nan 0.000 0.455 172 F N -0.595 119.364 119.950 0.016 0.000 2.725 172 F HA 0.708 5.235 4.527 0.000 0.000 0.309 172 F C -1.178 174.625 175.800 0.005 0.000 1.132 172 F CA -1.321 56.687 58.000 0.013 0.000 0.957 172 F CB 1.116 40.126 39.000 0.017 0.000 1.286 172 F HN -0.017 nan 8.300 nan 0.000 0.440 173 K N 2.088 122.596 120.400 0.179 0.000 2.316 173 K HA 0.709 5.029 4.320 0.000 0.000 0.251 173 K C -1.505 175.236 176.600 0.234 0.000 0.934 173 K CA -0.981 55.369 56.287 0.104 0.000 0.802 173 K CB 2.085 34.607 32.500 0.036 0.000 1.171 173 K HN 0.949 nan 8.250 nan 0.000 0.426 174 R N 2.635 123.256 120.500 0.202 0.000 2.539 174 R HA 0.337 4.677 4.340 0.000 0.000 0.295 174 R C -0.704 175.667 176.300 0.118 0.000 1.138 174 R CA 0.343 56.551 56.100 0.181 0.000 0.936 174 R CB 1.287 31.735 30.300 0.247 0.000 1.182 174 R HN 0.989 nan 8.270 nan 0.000 0.459 175 G N 1.342 110.191 108.800 0.083 0.000 2.632 175 G HA2 -0.320 3.640 3.960 0.000 0.000 0.224 175 G HA3 -0.320 3.640 3.960 0.000 0.000 0.224 175 G C 0.333 175.268 174.900 0.059 0.000 1.341 175 G CA 0.037 45.176 45.100 0.065 0.000 0.880 175 G HN 0.638 nan 8.290 nan 0.000 0.566 176 S N -1.186 114.548 115.700 0.056 0.000 2.497 176 S HA 0.494 4.964 4.470 0.000 0.000 0.218 176 S C 2.355 176.989 174.600 0.057 0.000 1.023 176 S CA 1.223 59.451 58.200 0.047 0.000 0.913 176 S CB 0.462 63.686 63.200 0.039 0.000 0.800 176 S HN 2.078 nan 8.310 nan 0.000 0.505 177 A N 1.089 123.962 122.820 0.089 0.000 2.168 177 A HA 0.462 4.782 4.320 0.000 0.000 0.215 177 A C 0.661 178.321 177.584 0.126 0.000 1.152 177 A CA 0.494 52.615 52.037 0.139 0.000 0.716 177 A CB -0.364 18.764 19.000 0.213 0.000 0.794 177 A HN 0.530 nan 8.150 nan 0.000 0.465 178 L N -1.245 120.018 121.223 0.067 0.000 2.409 178 L HA 0.576 4.916 4.340 0.000 0.000 0.262 178 L C -0.550 176.295 176.870 -0.041 0.000 0.992 178 L CA -0.600 54.230 54.840 -0.017 0.000 0.817 178 L CB 2.290 44.330 42.059 -0.031 0.000 1.350 178 L HN 0.165 nan 8.230 nan 0.000 0.411 179 E N 0.561 120.714 120.200 -0.078 0.000 2.449 179 E HA 0.356 4.706 4.350 0.000 0.000 0.278 179 E C -1.603 174.944 176.600 -0.088 0.000 0.992 179 E CA -0.855 55.506 56.400 -0.066 0.000 0.807 179 E CB 3.103 32.776 29.700 -0.045 0.000 1.350 179 E HN 0.402 nan 8.360 nan 0.000 0.462 180 E N 1.792 121.954 120.200 -0.063 0.000 2.179 180 E HA 0.284 4.634 4.350 0.000 0.000 0.275 180 E C -1.261 175.323 176.600 -0.027 0.000 0.945 180 E CA -0.355 56.014 56.400 -0.052 0.000 0.792 180 E CB 1.408 31.086 29.700 -0.036 0.000 1.125 180 E HN 0.272 nan 8.360 nan 0.000 0.397 181 K N 3.906 124.295 120.400 -0.018 0.000 2.670 181 K HA 0.061 4.381 4.320 0.000 0.000 0.274 181 K C -1.033 175.564 176.600 -0.005 0.000 1.068 181 K CA -0.080 56.198 56.287 -0.015 0.000 0.967 181 K CB 0.618 33.100 32.500 -0.030 0.000 1.297 181 K HN 0.711 nan 8.250 nan 0.000 0.477 182 E N 2.341 122.542 120.200 0.001 0.000 2.476 182 E HA -0.276 4.074 4.350 0.000 0.000 0.251 182 E C -0.606 176.005 176.600 0.017 0.000 1.130 182 E CA 0.944 57.340 56.400 -0.007 0.000 0.736 182 E CB -0.960 28.718 29.700 -0.036 0.000 1.298 182 E HN 0.885 nan 8.360 nan 0.000 0.400 183 N N -1.055 117.695 118.700 0.084 0.000 2.882 183 N HA -0.162 4.578 4.740 0.000 0.000 0.249 183 N C -1.283 174.385 175.510 0.264 0.000 1.079 183 N CA 1.922 55.105 53.050 0.222 0.000 0.800 183 N CB -0.230 38.359 38.487 0.170 0.000 1.124 183 N HN 0.410 nan 8.380 nan 0.000 0.557 184 K N -0.186 120.286 120.400 0.120 0.000 2.443 184 K HA 0.585 4.905 4.320 0.000 0.000 0.251 184 K C -0.329 176.271 176.600 -0.001 0.000 0.972 184 K CA -0.842 55.501 56.287 0.093 0.000 0.833 184 K CB 1.766 34.285 32.500 0.032 0.000 1.317 184 K HN 0.000 nan 8.250 nan 0.000 0.441 185 I N 2.502 123.046 120.570 -0.044 0.000 2.352 185 I HA 0.113 4.283 4.170 0.000 0.000 0.290 185 I C -0.646 175.384 176.117 -0.145 0.000 1.036 185 I CA -0.778 60.419 61.300 -0.171 0.000 1.336 185 I CB 0.642 38.436 38.000 -0.344 0.000 1.407 185 I HN 0.247 nan 8.210 nan 0.000 0.497 186 L N 8.872 130.014 121.223 -0.134 0.000 2.264 186 L HA 0.385 4.725 4.340 0.000 0.000 0.289 186 L C -0.288 176.495 176.870 -0.146 0.000 1.044 186 L CA -0.271 54.497 54.840 -0.119 0.000 0.807 186 L CB 1.342 43.353 42.059 -0.080 0.000 1.192 186 L HN 0.276 nan 8.230 nan 0.000 0.425 187 V N 6.965 126.776 119.914 -0.172 0.000 2.455 187 V HA 0.251 4.371 4.120 0.000 0.000 0.273 187 V C 1.048 177.093 176.094 -0.082 0.000 1.045 187 V CA -0.348 61.843 62.300 -0.182 0.000 0.976 187 V CB 0.551 32.230 31.823 -0.240 0.000 0.993 187 V HN 0.758 nan 8.190 nan 0.000 0.475 188 K N 2.738 123.122 120.400 -0.027 0.000 2.348 188 K HA 0.268 4.588 4.320 0.000 0.000 0.194 188 K C 0.370 176.994 176.600 0.039 0.000 1.052 188 K CA 0.386 56.675 56.287 0.003 0.000 1.004 188 K CB 0.750 33.257 32.500 0.011 0.000 0.873 188 K HN 0.684 nan 8.250 nan 0.000 0.523 189 E N 0.683 120.940 120.200 0.095 0.000 2.234 189 E HA 0.215 4.565 4.350 0.000 0.000 0.266 189 E C -1.136 175.578 176.600 0.191 0.000 0.877 189 E CA -0.315 56.160 56.400 0.125 0.000 0.758 189 E CB 1.990 31.768 29.700 0.131 0.000 1.170 189 E HN -0.175 nan 8.360 nan 0.000 0.415 190 T N 1.540 116.171 114.554 0.130 0.000 2.930 190 T HA 0.510 4.860 4.350 0.000 0.000 0.306 190 T C 0.214 175.011 174.700 0.162 0.000 1.045 190 T CA 0.296 62.479 62.100 0.138 0.000 1.134 190 T CB 0.814 69.726 68.868 0.074 0.000 0.961 190 T HN 0.694 nan 8.240 nan 0.000 0.545 191 G N 1.192 110.105 108.800 0.188 0.000 2.325 191 G HA2 0.412 4.372 3.960 0.000 0.000 0.295 191 G HA3 0.412 4.372 3.960 0.000 0.000 0.295 191 G C -2.222 172.696 174.900 0.031 0.000 1.274 191 G CA -0.892 44.255 45.100 0.078 0.000 0.857 191 G HN 0.496 nan 8.290 nan 0.000 0.499 192 Y N -0.702 119.557 120.300 -0.069 0.000 2.361 192 Y HA 0.775 5.325 4.550 -0.000 0.000 0.332 192 Y C -0.302 175.507 175.900 -0.152 0.000 1.101 192 Y CA -0.239 57.878 58.100 0.029 0.000 1.137 192 Y CB 1.808 40.283 38.460 0.025 0.000 1.207 192 Y HN 0.368 nan 8.280 nan 0.000 0.463 193 F N 2.469 122.563 119.950 0.239 0.000 2.561 193 F HA 0.286 4.813 4.527 0.000 0.000 0.313 193 F C -0.957 175.003 175.800 0.268 0.000 1.126 193 F CA -1.124 56.999 58.000 0.206 0.000 0.918 193 F CB 1.258 40.323 39.000 0.108 0.000 1.199 193 F HN 0.284 nan 8.300 nan 0.000 0.444 194 F N 5.368 125.497 119.950 0.297 0.000 2.438 194 F HA 0.614 5.141 4.527 0.000 0.000 0.360 194 F C -0.684 175.298 175.800 0.304 0.000 1.118 194 F CA -0.676 57.472 58.000 0.247 0.000 1.164 194 F CB 0.026 39.131 39.000 0.176 0.000 1.131 194 F HN 0.251 nan 8.300 nan 0.000 0.527 195 I N 7.796 128.213 120.570 -0.256 0.000 2.493 195 I HA 0.379 4.549 4.170 0.000 0.000 0.298 195 I C -0.953 174.908 176.117 -0.427 0.000 0.998 195 I CA -0.768 60.403 61.300 -0.214 0.000 1.137 195 I CB 1.464 39.490 38.000 0.044 0.000 1.310 195 I HN 0.585 nan 8.210 nan 0.000 0.445 196 Y N 2.880 122.944 120.300 -0.392 0.000 2.655 196 Y HA 0.970 5.520 4.550 -0.000 0.000 0.336 196 Y C -0.482 175.386 175.900 -0.054 0.000 1.154 196 Y CA -1.747 56.145 58.100 -0.347 0.000 1.055 196 Y CB 1.636 39.955 38.460 -0.235 0.000 1.295 196 Y HN 0.666 nan 8.280 nan 0.000 0.465 197 G N 0.946 109.712 108.800 -0.056 0.000 2.658 197 G HA2 0.453 4.413 3.960 0.000 0.000 0.301 197 G HA3 0.453 4.413 3.960 0.000 0.000 0.301 197 G C -2.621 172.186 174.900 -0.155 0.000 1.481 197 G CA -0.905 44.178 45.100 -0.029 0.000 0.931 197 G HN 0.910 nan 8.290 nan 0.000 0.573 198 Q N 0.240 119.779 119.800 -0.434 0.000 2.451 198 Q HA 0.828 5.168 4.340 0.000 0.000 0.281 198 Q C -1.654 174.049 176.000 -0.496 0.000 1.099 198 Q CA -0.859 54.712 55.803 -0.387 0.000 0.806 198 Q CB 3.003 31.471 28.738 -0.450 0.000 1.419 198 Q HN 0.668 nan 8.270 nan 0.000 0.427 199 V N 2.408 122.079 119.914 -0.405 0.000 2.932 199 V HA 0.398 4.518 4.120 0.000 0.000 0.307 199 V C -1.465 174.373 176.094 -0.426 0.000 1.147 199 V CA -0.890 61.106 62.300 -0.507 0.000 0.951 199 V CB 1.842 33.166 31.823 -0.833 0.000 1.031 199 V HN 0.774 nan 8.190 nan 0.000 0.426 200 L N 4.424 125.414 121.223 -0.389 0.000 2.272 200 L HA 0.639 4.979 4.340 0.000 0.000 0.289 200 L C -1.209 175.444 176.870 -0.362 0.000 1.032 200 L CA -0.048 54.656 54.840 -0.227 0.000 0.810 200 L CB 0.642 42.650 42.059 -0.085 0.000 1.205 200 L HN 0.562 nan 8.230 nan 0.000 0.422 201 Y N 2.450 122.740 120.300 -0.018 0.000 2.330 201 Y HA 0.458 5.008 4.550 0.000 0.000 0.336 201 Y C 1.091 176.980 175.900 -0.018 0.000 1.036 201 Y CA -0.267 57.817 58.100 -0.027 0.000 1.125 201 Y CB 1.700 40.143 38.460 -0.028 0.000 1.194 201 Y HN 0.669 nan 8.280 nan 0.000 0.469 202 T N -1.915 112.696 114.554 0.095 0.000 3.355 202 T HA 0.170 4.520 4.350 0.000 0.000 0.276 202 T C -0.603 174.129 174.700 0.054 0.000 1.003 202 T CA -0.570 61.563 62.100 0.056 0.000 0.943 202 T CB -0.207 68.672 68.868 0.017 0.000 1.158 202 T HN 0.463 nan 8.240 nan 0.000 0.513 203 D N 1.109 121.557 120.400 0.080 0.000 2.192 203 D HA 0.322 4.962 4.640 0.000 0.000 0.246 203 D C 0.568 176.884 176.300 0.027 0.000 1.042 203 D CA -0.568 53.462 54.000 0.049 0.000 0.847 203 D CB 1.873 42.708 40.800 0.058 0.000 1.186 203 D HN 0.073 nan 8.370 nan 0.000 0.461 204 K N 0.943 121.355 120.400 0.021 0.000 2.525 204 K HA 0.056 4.376 4.320 0.000 0.000 0.192 204 K C 0.431 177.047 176.600 0.026 0.000 1.029 204 K CA 0.226 56.527 56.287 0.022 0.000 1.029 204 K CB 0.199 32.712 32.500 0.023 0.000 0.814 204 K HN 0.362 nan 8.250 nan 0.000 0.503 205 T N 1.356 115.917 114.554 0.012 0.000 2.940 205 T HA -0.067 4.283 4.350 0.000 0.000 0.309 205 T C 1.079 175.772 174.700 -0.011 0.000 1.056 205 T CA -0.007 62.106 62.100 0.022 0.000 1.137 205 T CB 0.336 69.186 68.868 -0.030 0.000 0.976 205 T HN 0.305 nan 8.240 nan 0.000 0.547 206 Y N 1.713 121.989 120.300 -0.041 0.000 2.256 206 Y HA 0.216 4.766 4.550 0.000 0.000 0.288 206 Y C 0.640 176.507 175.900 -0.054 0.000 1.155 206 Y CA 0.422 58.498 58.100 -0.040 0.000 1.203 206 Y CB -0.273 38.165 38.460 -0.036 0.000 0.980 206 Y HN 0.619 nan 8.280 nan 0.000 0.530 207 A N 1.034 123.211 122.820 -1.073 0.000 2.486 207 A HA 0.760 5.080 4.320 0.000 0.000 0.300 207 A C -0.891 176.339 177.584 -0.589 0.000 1.048 207 A CA -0.955 50.617 52.037 -0.775 0.000 0.696 207 A CB 1.387 19.846 19.000 -0.901 0.000 1.278 207 A HN 0.177 nan 8.150 nan 0.000 0.405 208 M N 0.498 119.797 119.600 -0.501 0.000 2.631 208 M HA 0.849 5.329 4.480 0.000 0.000 0.288 208 M C 0.137 175.992 176.300 -0.743 0.000 1.260 208 M CA -0.295 54.626 55.300 -0.631 0.000 0.842 208 M CB 1.778 33.892 32.600 -0.811 0.000 1.743 208 M HN 1.649 nan 8.290 nan 0.000 0.461 209 G N 0.376 108.698 108.800 -0.796 0.000 2.325 209 G HA2 0.499 4.460 3.960 0.000 0.000 0.297 209 G HA3 0.499 4.460 3.960 0.000 0.000 0.297 209 G C -2.074 172.834 174.900 0.014 0.000 1.448 209 G CA -0.873 44.002 45.100 -0.375 0.000 0.838 209 G HN 1.081 nan 8.290 nan 0.000 0.579 210 H N -1.946 117.136 119.070 0.019 0.000 2.834 210 H HA 0.832 5.388 4.556 0.000 0.000 0.369 210 H C -0.807 174.521 175.328 -0.001 0.000 1.174 210 H CA -1.324 54.746 56.048 0.037 0.000 1.165 210 H CB 2.027 31.836 29.762 0.078 0.000 1.820 210 H HN 0.486 nan 8.280 nan 0.000 0.558 211 L N 2.096 123.329 121.223 0.016 0.000 2.333 211 L HA 0.429 4.769 4.340 0.000 0.000 0.280 211 L C -0.514 176.353 176.870 -0.005 0.000 1.004 211 L CA -0.809 54.012 54.840 -0.030 0.000 0.820 211 L CB 1.777 43.842 42.059 0.010 0.000 1.247 211 L HN 0.516 nan 8.230 nan 0.000 0.416 212 I N 3.286 123.859 120.570 0.006 0.000 2.371 212 I HA 0.260 4.430 4.170 0.000 0.000 0.290 212 I C -0.042 176.074 176.117 -0.002 0.000 1.028 212 I CA -0.072 61.254 61.300 0.043 0.000 1.345 212 I CB 1.057 39.183 38.000 0.211 0.000 1.407 212 I HN 0.696 nan 8.210 nan 0.000 0.501 213 Q N 5.915 125.714 119.800 -0.003 0.000 2.458 213 Q HA 0.570 4.910 4.340 0.000 0.000 0.282 213 Q C -0.767 175.219 176.000 -0.024 0.000 1.106 213 Q CA -1.064 54.719 55.803 -0.032 0.000 0.814 213 Q CB 3.190 31.911 28.738 -0.028 0.000 1.425 213 Q HN 0.479 nan 8.270 nan 0.000 0.437 214 R N 1.381 121.851 120.500 -0.050 0.000 2.435 214 R HA 0.276 4.616 4.340 0.000 0.000 0.308 214 R C -1.184 175.085 176.300 -0.052 0.000 0.975 214 R CA -0.427 55.641 56.100 -0.054 0.000 0.867 214 R CB 1.018 31.274 30.300 -0.072 0.000 1.171 214 R HN 0.422 nan 8.270 nan 0.000 0.470 215 K N 3.852 124.221 120.400 -0.052 0.000 2.316 215 K HA 0.127 4.447 4.320 0.000 0.000 0.289 215 K C -0.644 175.917 176.600 -0.064 0.000 1.070 215 K CA -0.068 56.185 56.287 -0.055 0.000 0.928 215 K CB 0.703 33.168 32.500 -0.058 0.000 1.039 215 K HN 0.377 nan 8.250 nan 0.000 0.480 216 K N 2.518 122.886 120.400 -0.054 0.000 2.205 216 K HA 0.055 4.375 4.320 0.000 0.000 0.279 216 K C 0.752 177.306 176.600 -0.075 0.000 1.027 216 K CA -0.428 55.827 56.287 -0.055 0.000 0.932 216 K CB 1.717 34.208 32.500 -0.015 0.000 1.032 216 K HN 0.283 nan 8.250 nan 0.000 0.466 217 V N 3.404 123.236 119.914 -0.137 0.000 2.871 217 V HA -0.092 4.028 4.120 0.000 0.000 0.256 217 V C -0.133 175.902 176.094 -0.099 0.000 1.082 217 V CA 1.246 63.436 62.300 -0.184 0.000 1.105 217 V CB -0.373 31.258 31.823 -0.319 0.000 0.713 217 V HN 0.660 nan 8.190 nan 0.000 0.473 218 H N -1.062 117.961 119.070 -0.078 0.000 2.609 218 H HA 0.605 5.161 4.556 0.000 0.000 0.344 218 H C -0.626 174.587 175.328 -0.191 0.000 1.040 218 H CA -0.600 55.344 56.048 -0.172 0.000 1.216 218 H CB 1.902 31.593 29.762 -0.119 0.000 1.529 218 H HN 0.207 nan 8.280 nan 0.000 0.519 219 V N 0.414 120.202 119.914 -0.209 0.000 3.019 219 V HA 0.703 4.823 4.120 0.000 0.000 0.317 219 V C -0.974 174.849 176.094 -0.450 0.000 1.094 219 V CA -0.893 61.311 62.300 -0.159 0.000 1.000 219 V CB 1.917 33.698 31.823 -0.071 0.000 1.060 219 V HN 0.516 nan 8.190 nan 0.000 0.443 220 F N 0.605 120.561 119.950 0.010 0.000 2.581 220 F HA 0.790 5.317 4.527 0.000 0.000 0.311 220 F C 0.980 176.779 175.800 -0.002 0.000 1.113 220 F CA 0.431 58.430 58.000 -0.001 0.000 0.935 220 F CB 1.944 40.943 39.000 -0.002 0.000 1.232 220 F HN 1.204 nan 8.300 nan 0.000 0.445 221 G N 2.564 111.468 108.800 0.173 0.000 2.634 221 G HA2 -0.377 3.583 3.960 0.000 0.000 0.309 221 G HA3 -0.377 3.583 3.960 0.000 0.000 0.309 221 G C 0.525 175.464 174.900 0.066 0.000 1.265 221 G CA 0.763 45.923 45.100 0.100 0.000 0.998 221 G HN 0.930 nan 8.290 nan 0.000 0.551 222 D N 1.639 122.071 120.400 0.054 0.000 2.319 222 D HA 0.164 4.804 4.640 0.000 0.000 0.230 222 D C 0.729 177.051 176.300 0.037 0.000 1.094 222 D CA 0.600 54.621 54.000 0.036 0.000 0.856 222 D CB -0.363 40.453 40.800 0.026 0.000 0.915 222 D HN 0.730 nan 8.370 nan 0.000 0.517 223 E N 0.307 120.541 120.200 0.056 0.000 2.437 223 E HA 0.107 4.457 4.350 0.000 0.000 0.263 223 E C 0.110 176.727 176.600 0.029 0.000 1.030 223 E CA -0.035 56.397 56.400 0.053 0.000 0.934 223 E CB 0.942 30.698 29.700 0.093 0.000 0.943 223 E HN 0.284 nan 8.360 nan 0.000 0.444 224 L N 2.005 123.238 121.223 0.018 0.000 2.371 224 L HA 0.034 4.374 4.340 0.000 0.000 0.272 224 L C 1.452 178.323 176.870 0.001 0.000 1.124 224 L CA -0.178 54.665 54.840 0.005 0.000 0.816 224 L CB 1.087 43.145 42.059 -0.001 0.000 1.129 224 L HN 0.623 nan 8.230 nan 0.000 0.448 225 S N 1.736 117.430 115.700 -0.010 0.000 2.461 225 S HA 0.042 4.512 4.470 0.000 0.000 0.228 225 S C 0.283 174.867 174.600 -0.027 0.000 1.005 225 S CA 0.100 58.289 58.200 -0.018 0.000 0.942 225 S CB -0.061 63.122 63.200 -0.028 0.000 0.776 225 S HN 0.354 nan 8.310 nan 0.000 0.514 226 L N 2.809 124.015 121.223 -0.028 0.000 2.296 226 L HA 0.557 4.897 4.340 0.000 0.000 0.286 226 L C -1.110 175.739 176.870 -0.036 0.000 1.023 226 L CA -0.667 54.151 54.840 -0.037 0.000 0.812 226 L CB 1.728 43.761 42.059 -0.044 0.000 1.223 226 L HN 0.085 nan 8.230 nan 0.000 0.421 227 V N 1.909 121.794 119.914 -0.049 0.000 2.444 227 V HA 0.422 4.542 4.120 0.000 0.000 0.294 227 V C 0.167 176.208 176.094 -0.089 0.000 1.022 227 V CA -0.727 61.535 62.300 -0.063 0.000 0.850 227 V CB 1.351 33.132 31.823 -0.071 0.000 0.992 227 V HN 0.721 nan 8.190 nan 0.000 0.426 228 T N 6.165 120.666 114.554 -0.088 0.000 2.848 228 T HA 0.294 4.644 4.350 0.000 0.000 0.283 228 T C 1.396 175.966 174.700 -0.217 0.000 0.919 228 T CA 0.052 62.084 62.100 -0.113 0.000 1.071 228 T CB 0.170 68.996 68.868 -0.070 0.000 0.912 228 T HN 0.503 nan 8.240 nan 0.000 0.570 229 L N 2.334 123.348 121.223 -0.347 0.000 2.027 229 L HA 0.106 4.446 4.340 0.000 0.000 0.206 229 L C -0.004 176.187 176.870 -1.132 0.000 1.074 229 L CA 1.350 55.709 54.840 -0.802 0.000 0.745 229 L CB -0.058 41.419 42.059 -0.970 0.000 0.898 229 L HN 0.505 nan 8.230 nan 0.000 0.433 230 F N -1.654 118.269 119.950 -0.045 0.000 2.591 230 F HA 0.570 5.097 4.527 -0.000 0.000 0.309 230 F C -0.088 175.641 175.800 -0.118 0.000 1.098 230 F CA -0.951 57.006 58.000 -0.072 0.000 0.937 230 F CB 1.479 40.429 39.000 -0.084 0.000 1.250 230 F HN -0.230 nan 8.300 nan 0.000 0.447 231 R N 1.366 121.884 120.500 0.030 0.000 2.604 231 R HA 0.819 5.159 4.340 0.000 0.000 0.281 231 R C -2.142 174.086 176.300 -0.119 0.000 1.020 231 R CA -0.335 55.714 56.100 -0.086 0.000 0.899 231 R CB 1.922 32.185 30.300 -0.062 0.000 1.205 231 R HN 0.916 nan 8.270 nan 0.000 0.450 232 c N 5.467 123.930 118.600 -0.229 0.000 2.507 232 c HA 0.752 5.322 4.570 0.000 0.000 0.319 232 c C -0.853 173.141 174.090 -0.160 0.000 1.208 232 c CA -0.487 55.715 56.329 -0.211 0.000 1.619 232 c CB 0.668 42.923 42.510 -0.425 0.000 2.230 232 c HN 0.805 nan 8.230 nan 0.000 0.492 233 I N 4.717 125.221 120.570 -0.110 0.000 2.656 233 I HA 0.407 4.577 4.170 0.000 0.000 0.292 233 I C -1.137 174.912 176.117 -0.113 0.000 1.144 233 I CA -0.445 60.768 61.300 -0.145 0.000 1.038 233 I CB 1.916 39.837 38.000 -0.132 0.000 1.244 233 I HN 0.423 nan 8.210 nan 0.000 0.420 234 Q N 3.833 123.530 119.800 -0.172 0.000 2.323 234 Q HA 0.453 4.793 4.340 0.000 0.000 0.271 234 Q C -1.156 174.746 176.000 -0.163 0.000 1.048 234 Q CA -0.757 54.977 55.803 -0.116 0.000 0.792 234 Q CB 2.695 31.392 28.738 -0.068 0.000 1.280 234 Q HN 0.592 nan 8.270 nan 0.000 0.441 235 N N 1.765 120.404 118.700 -0.101 0.000 2.508 235 N HA 0.329 5.069 4.740 0.000 0.000 0.264 235 N C -0.237 175.238 175.510 -0.059 0.000 1.216 235 N CA 0.148 53.145 53.050 -0.089 0.000 0.943 235 N CB 0.628 39.102 38.487 -0.022 0.000 1.113 235 N HN 0.276 nan 8.380 nan 0.000 0.447 236 M N 1.423 120.993 119.600 -0.050 0.000 2.602 236 M HA 0.509 4.989 4.480 0.000 0.000 0.312 236 M C -2.418 173.890 176.300 0.013 0.000 1.181 236 M CA -2.152 53.139 55.300 -0.014 0.000 0.910 236 M CB 0.953 33.540 32.600 -0.022 0.000 1.723 236 M HN 0.342 nan 8.290 nan 0.000 0.459 237 P HA 0.406 nan 4.420 nan 0.000 0.280 237 P C 0.017 177.333 177.300 0.025 0.000 1.272 237 P CA -0.364 62.751 63.100 0.024 0.000 0.819 237 P CB 1.173 32.887 31.700 0.022 0.000 1.122 238 E N -1.032 119.182 120.200 0.025 0.000 2.274 238 E HA -0.040 4.310 4.350 0.000 0.000 0.194 238 E C 0.400 177.012 176.600 0.019 0.000 0.996 238 E CA 0.866 57.279 56.400 0.023 0.000 0.840 238 E CB 0.052 29.764 29.700 0.020 0.000 0.772 238 E HN 0.570 nan 8.360 nan 0.000 0.491 239 T N -2.081 112.484 114.554 0.018 0.000 2.807 239 T HA 0.380 4.731 4.350 0.000 0.000 0.279 239 T C 0.181 174.892 174.700 0.019 0.000 0.993 239 T CA -0.758 61.352 62.100 0.017 0.000 0.970 239 T CB 0.855 69.731 68.868 0.014 0.000 0.950 239 T HN 0.139 nan 8.240 nan 0.000 0.441 240 L N 1.831 123.065 121.223 0.018 0.000 3.713 240 L HA -0.084 4.256 4.340 0.000 0.000 0.499 240 L C -1.986 174.900 176.870 0.025 0.000 1.281 240 L CA -0.602 54.251 54.840 0.020 0.000 0.796 240 L CB -1.705 40.365 42.059 0.019 0.000 1.535 240 L HN 0.617 nan 8.230 nan 0.000 0.851 241 P HA 0.066 nan 4.420 nan 0.000 0.262 241 P C -0.308 177.018 177.300 0.044 0.000 1.182 241 P CA 0.531 63.654 63.100 0.037 0.000 0.761 241 P CB 0.458 32.181 31.700 0.040 0.000 0.795 242 N N 1.898 120.630 118.700 0.052 0.000 3.304 242 N HA 0.122 4.862 4.740 0.000 0.000 0.187 242 N C -1.384 174.167 175.510 0.068 0.000 1.482 242 N CA -0.419 52.664 53.050 0.055 0.000 0.785 242 N CB 0.223 38.734 38.487 0.040 0.000 1.619 242 N HN 0.257 nan 8.380 nan 0.000 0.624 243 N N 1.037 119.797 118.700 0.100 0.000 2.399 243 N HA 0.280 5.020 4.740 0.000 0.000 0.280 243 N C -0.737 174.876 175.510 0.172 0.000 1.008 243 N CA -0.382 52.739 53.050 0.117 0.000 0.894 243 N CB 1.804 40.354 38.487 0.106 0.000 1.273 243 N HN 0.399 nan 8.380 nan 0.000 0.486 244 S N 0.490 116.275 115.700 0.141 0.000 2.562 244 S HA 0.435 4.905 4.470 0.000 0.000 0.275 244 S C 0.075 174.804 174.600 0.214 0.000 1.281 244 S CA -0.609 57.683 58.200 0.154 0.000 1.045 244 S CB 1.089 64.357 63.200 0.114 0.000 0.962 244 S HN 0.565 nan 8.310 nan 0.000 0.503 245 c N 4.246 123.021 118.600 0.291 0.000 2.408 245 c HA 0.731 5.301 4.570 0.000 0.000 0.321 245 c C -1.093 173.220 174.090 0.371 0.000 1.245 245 c CA -0.647 55.872 56.329 0.317 0.000 1.523 245 c CB 0.079 42.797 42.510 0.347 0.000 2.178 245 c HN 0.961 nan 8.230 nan 0.000 0.488 246 Y N 3.743 124.146 120.300 0.172 0.000 2.468 246 Y HA 0.732 5.282 4.550 0.000 0.000 0.342 246 Y C -0.121 175.844 175.900 0.109 0.000 1.021 246 Y CA 0.053 58.242 58.100 0.148 0.000 1.079 246 Y CB 1.756 40.290 38.460 0.123 0.000 1.226 246 Y HN 0.728 nan 8.280 nan 0.000 0.460 247 S N 3.323 118.676 115.700 -0.579 0.000 2.542 247 S HA 0.884 5.354 4.470 0.000 0.000 0.276 247 S C -1.909 172.280 174.600 -0.686 0.000 1.148 247 S CA 0.067 58.003 58.200 -0.440 0.000 0.886 247 S CB 0.823 63.897 63.200 -0.211 0.000 1.109 247 S HN 1.361 nan 8.310 nan 0.000 0.458 248 A N 1.966 124.444 122.820 -0.570 0.000 2.604 248 A HA 0.984 5.304 4.320 0.000 0.000 0.295 248 A C -0.098 176.954 177.584 -0.886 0.000 1.067 248 A CA -0.122 51.468 52.037 -0.746 0.000 0.683 248 A CB 0.995 19.686 19.000 -0.516 0.000 1.281 248 A HN 1.740 nan 8.150 nan 0.000 0.407 249 G N -0.544 107.466 108.800 -1.318 0.000 2.619 249 G HA2 0.595 4.555 3.960 0.000 0.000 0.305 249 G HA3 0.595 4.555 3.960 0.000 0.000 0.305 249 G C -1.472 173.386 174.900 -0.071 0.000 1.330 249 G CA -0.583 44.136 45.100 -0.635 0.000 0.789 249 G HN 0.783 nan 8.290 nan 0.000 0.487 250 I N 0.546 121.304 120.570 0.313 0.000 2.498 250 I HA 0.697 4.867 4.170 0.000 0.000 0.301 250 I C 0.406 176.798 176.117 0.459 0.000 0.984 250 I CA -0.586 60.959 61.300 0.410 0.000 1.204 250 I CB 1.955 40.179 38.000 0.375 0.000 1.362 250 I HN 0.771 nan 8.210 nan 0.000 0.471 251 A N 4.589 127.646 122.820 0.395 0.000 2.604 251 A HA 0.539 4.859 4.320 0.000 0.000 0.295 251 A C -1.172 176.493 177.584 0.135 0.000 1.067 251 A CA -0.783 51.403 52.037 0.248 0.000 0.683 251 A CB 1.564 20.663 19.000 0.165 0.000 1.281 251 A HN 0.663 nan 8.150 nan 0.000 0.407 252 K N 1.616 121.956 120.400 -0.100 0.000 2.258 252 K HA 0.670 4.991 4.320 0.000 0.000 0.284 252 K C -1.228 175.311 176.600 -0.102 0.000 1.051 252 K CA -0.124 55.969 56.287 -0.323 0.000 0.923 252 K CB 0.276 32.387 32.500 -0.649 0.000 1.046 252 K HN 0.589 nan 8.250 nan 0.000 0.474 253 L N 2.899 124.120 121.223 -0.003 0.000 2.354 253 L HA 0.483 4.823 4.340 0.000 0.000 0.269 253 L C -0.425 176.445 176.870 -0.000 0.000 1.005 253 L CA -1.146 53.675 54.840 -0.032 0.000 0.819 253 L CB 2.098 44.074 42.059 -0.138 0.000 1.311 253 L HN 0.652 nan 8.230 nan 0.000 0.423 254 E N 0.622 120.800 120.200 -0.038 0.000 2.222 254 E HA 0.175 4.525 4.350 0.000 0.000 0.272 254 E C -0.742 175.828 176.600 -0.050 0.000 0.982 254 E CA -0.643 55.743 56.400 -0.024 0.000 0.842 254 E CB 1.557 31.238 29.700 -0.031 0.000 1.144 254 E HN 0.495 nan 8.360 nan 0.000 0.397 255 E N 1.342 121.527 120.200 -0.026 0.000 2.585 255 E HA 0.050 4.400 4.350 0.000 0.000 0.252 255 E C 0.453 176.994 176.600 -0.098 0.000 0.981 255 E CA 1.064 57.441 56.400 -0.038 0.000 0.943 255 E CB -0.162 29.533 29.700 -0.008 0.000 0.923 255 E HN 0.684 nan 8.360 nan 0.000 0.486 256 G N 3.868 112.606 108.800 -0.103 0.000 2.218 256 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 256 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 256 G C -0.213 174.605 174.900 -0.137 0.000 0.994 256 G CA -0.022 45.002 45.100 -0.128 0.000 0.637 256 G HN 0.649 nan 8.290 nan 0.000 0.505 257 D N 1.324 121.640 120.400 -0.139 0.000 2.368 257 D HA 0.534 5.174 4.640 0.000 0.000 0.240 257 D C 0.613 176.837 176.300 -0.127 0.000 1.169 257 D CA 0.496 54.417 54.000 -0.132 0.000 0.906 257 D CB 0.746 41.465 40.800 -0.135 0.000 1.187 257 D HN 0.535 nan 8.370 nan 0.000 0.435 258 E N 0.096 120.233 120.200 -0.105 0.000 2.256 258 E HA 0.534 4.884 4.350 0.000 0.000 0.267 258 E C -0.718 175.844 176.600 -0.064 0.000 0.892 258 E CA -0.750 55.597 56.400 -0.088 0.000 0.775 258 E CB 1.940 31.600 29.700 -0.067 0.000 1.207 258 E HN 0.192 nan 8.360 nan 0.000 0.420 259 L N 2.654 123.856 121.223 -0.034 0.000 2.322 259 L HA 0.421 4.762 4.340 0.000 0.000 0.281 259 L C -0.376 176.604 176.870 0.184 0.000 1.014 259 L CA -0.608 54.271 54.840 0.065 0.000 0.815 259 L CB 1.439 43.537 42.059 0.064 0.000 1.247 259 L HN 0.537 nan 8.230 nan 0.000 0.421 260 Q N 3.153 123.037 119.800 0.140 0.000 2.451 260 Q HA 0.744 5.084 4.340 0.000 0.000 0.281 260 Q C -1.459 174.458 176.000 -0.138 0.000 1.099 260 Q CA -0.964 54.890 55.803 0.085 0.000 0.806 260 Q CB 3.103 31.916 28.738 0.125 0.000 1.419 260 Q HN 0.577 nan 8.270 nan 0.000 0.427 261 L N 1.314 122.387 121.223 -0.251 0.000 2.343 261 L HA 0.878 5.218 4.340 0.000 0.000 0.278 261 L C -1.565 175.280 176.870 -0.041 0.000 0.996 261 L CA -0.521 54.139 54.840 -0.300 0.000 0.831 261 L CB 1.511 43.193 42.059 -0.627 0.000 1.232 261 L HN 0.911 nan 8.230 nan 0.000 0.413 262 A N 6.060 128.835 122.820 -0.075 0.000 2.355 262 A HA 0.740 5.061 4.320 0.000 0.000 0.317 262 A C -0.966 176.565 177.584 -0.088 0.000 1.094 262 A CA -0.537 51.328 52.037 -0.287 0.000 0.764 262 A CB 1.181 20.001 19.000 -0.300 0.000 1.230 262 A HN 0.690 nan 8.150 nan 0.000 0.448 263 I N 3.613 124.087 120.570 -0.159 0.000 2.330 263 I HA 0.323 4.493 4.170 0.000 0.000 0.289 263 I C -1.926 174.127 176.117 -0.107 0.000 1.001 263 I CA -2.000 59.280 61.300 -0.034 0.000 1.193 263 I CB 2.350 40.352 38.000 0.002 0.000 1.345 263 I HN 0.407 nan 8.210 nan 0.000 0.461 264 P HA 0.248 nan 4.420 nan 0.000 0.226 264 P C -0.551 176.527 177.300 -0.370 0.000 1.758 264 P CA -0.216 62.568 63.100 -0.526 0.000 0.896 264 P CB -0.083 31.365 31.700 -0.420 0.000 1.784 265 R N 0.006 120.359 120.500 -0.245 0.000 2.686 265 R HA 0.372 4.712 4.340 0.000 0.000 0.283 265 R C -0.155 176.074 176.300 -0.118 0.000 0.978 265 R CA -0.648 55.355 56.100 -0.162 0.000 0.897 265 R CB 1.593 31.831 30.300 -0.102 0.000 1.192 265 R HN 0.036 nan 8.270 nan 0.000 0.457 266 E N 1.985 122.133 120.200 -0.087 0.000 2.354 266 E HA 0.092 4.442 4.350 0.000 0.000 0.269 266 E C -0.387 176.196 176.600 -0.029 0.000 1.036 266 E CA -0.162 56.211 56.400 -0.045 0.000 0.876 266 E CB 0.429 30.110 29.700 -0.031 0.000 1.009 266 E HN 0.420 nan 8.360 nan 0.000 0.416 267 N N 0.884 119.574 118.700 -0.016 0.000 2.686 267 N HA -0.233 4.507 4.740 0.000 0.000 0.261 267 N C -0.927 174.574 175.510 -0.015 0.000 1.001 267 N CA 0.705 53.747 53.050 -0.013 0.000 0.764 267 N CB -0.946 37.535 38.487 -0.008 0.000 0.898 267 N HN 0.503 nan 8.380 nan 0.000 0.544 268 A N 0.770 123.578 122.820 -0.019 0.000 2.445 268 A HA 0.196 4.516 4.320 0.000 0.000 0.242 268 A C 0.713 178.293 177.584 -0.006 0.000 1.075 268 A CA 0.096 52.133 52.037 0.000 0.000 0.777 268 A CB 0.500 19.511 19.000 0.019 0.000 1.013 268 A HN 0.216 nan 8.150 nan 0.000 0.493 269 Q N 1.143 120.952 119.800 0.016 0.000 2.398 269 Q HA 0.542 4.882 4.340 0.000 0.000 0.251 269 Q C -0.501 175.494 176.000 -0.008 0.000 0.999 269 Q CA 0.099 55.902 55.803 -0.000 0.000 0.874 269 Q CB 0.805 29.549 28.738 0.011 0.000 1.215 269 Q HN 0.704 nan 8.270 nan 0.000 0.470 270 I N -2.112 118.412 120.570 -0.077 0.000 3.074 270 I HA 0.674 4.844 4.170 0.000 0.000 0.310 270 I C -0.203 175.830 176.117 -0.139 0.000 1.153 270 I CA -1.125 60.072 61.300 -0.170 0.000 0.993 270 I CB 2.228 40.047 38.000 -0.302 0.000 1.237 270 I HN 0.215 nan 8.210 nan 0.000 0.443 271 S N 2.296 117.907 115.700 -0.149 0.000 2.562 271 S HA 0.561 5.031 4.470 0.000 0.000 0.275 271 S C 0.089 174.627 174.600 -0.103 0.000 1.281 271 S CA -0.651 57.494 58.200 -0.092 0.000 1.045 271 S CB 0.701 63.867 63.200 -0.056 0.000 0.962 271 S HN 0.661 nan 8.310 nan 0.000 0.503 272 L N 3.141 124.322 121.223 -0.071 0.000 3.062 272 L HA 0.365 4.705 4.340 0.000 0.000 0.255 272 L C -0.529 176.335 176.870 -0.010 0.000 1.274 272 L CA -0.294 54.505 54.840 -0.068 0.000 1.047 272 L CB 0.065 42.074 42.059 -0.083 0.000 1.402 272 L HN 0.535 nan 8.230 nan 0.000 0.550 273 D N 0.389 120.798 120.400 0.015 0.000 2.277 273 D HA 0.156 4.796 4.640 0.000 0.000 0.249 273 D C 1.269 177.632 176.300 0.106 0.000 1.134 273 D CA -0.013 54.018 54.000 0.052 0.000 0.863 273 D CB 2.223 43.051 40.800 0.047 0.000 1.143 273 D HN 0.143 nan 8.370 nan 0.000 0.458 274 G N 1.933 110.808 108.800 0.126 0.000 2.501 274 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 274 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 274 G C 0.900 175.935 174.900 0.226 0.000 1.114 274 G CA 0.446 45.660 45.100 0.190 0.000 0.757 274 G HN 0.518 nan 8.290 nan 0.000 0.559 275 D N -0.540 119.964 120.400 0.173 0.000 2.340 275 D HA 0.080 4.720 4.640 0.000 0.000 0.220 275 D C 1.463 177.943 176.300 0.300 0.000 1.039 275 D CA 0.084 54.182 54.000 0.164 0.000 0.866 275 D CB 0.469 41.324 40.800 0.092 0.000 0.913 275 D HN 0.220 nan 8.370 nan 0.000 0.523 276 V N -0.884 119.244 119.914 0.357 0.000 3.221 276 V HA 0.118 4.238 4.120 0.000 0.000 0.254 276 V C -0.213 175.984 176.094 0.173 0.000 1.586 276 V CA 0.622 63.087 62.300 0.275 0.000 1.074 276 V CB 1.142 33.044 31.823 0.132 0.000 0.912 276 V HN 0.125 nan 8.190 nan 0.000 0.426 277 T N 3.039 117.715 114.554 0.204 0.000 2.991 277 T HA 0.618 4.968 4.350 0.000 0.000 0.347 277 T C -0.923 173.993 174.700 0.360 0.000 1.122 277 T CA -0.172 61.973 62.100 0.075 0.000 1.062 277 T CB 0.396 69.248 68.868 -0.025 0.000 1.043 277 T HN 0.318 nan 8.240 nan 0.000 0.491 278 F N 0.952 121.081 119.950 0.298 0.000 2.664 278 F HA 0.936 5.463 4.527 0.000 0.000 0.317 278 F C -1.685 174.191 175.800 0.126 0.000 1.108 278 F CA -2.118 56.044 58.000 0.271 0.000 0.957 278 F CB 1.535 40.668 39.000 0.221 0.000 1.365 278 F HN 0.332 nan 8.300 nan 0.000 0.475 279 F N 0.832 120.660 119.950 -0.204 0.000 2.749 279 F HA 0.723 5.250 4.527 0.000 0.000 0.339 279 F C -0.946 174.419 175.800 -0.726 0.000 1.211 279 F CA -0.804 56.834 58.000 -0.604 0.000 1.099 279 F CB 1.400 39.812 39.000 -0.981 0.000 1.359 279 F HN 1.014 nan 8.300 nan 0.000 0.549 280 G N 2.630 110.569 108.800 -1.436 0.000 2.708 280 G HA2 0.912 4.872 3.960 0.000 0.000 0.289 280 G HA3 0.912 4.872 3.960 0.000 0.000 0.289 280 G C -2.229 171.995 174.900 -1.126 0.000 1.416 280 G CA -0.526 43.748 45.100 -1.377 0.000 0.829 280 G HN 1.278 nan 8.290 nan 0.000 0.480 281 A N -0.428 122.109 122.820 -0.472 0.000 2.455 281 A HA 0.760 5.080 4.320 0.000 0.000 0.300 281 A C -1.484 176.242 177.584 0.237 0.000 1.040 281 A CA -0.550 51.446 52.037 -0.068 0.000 0.697 281 A CB 1.859 20.745 19.000 -0.190 0.000 1.265 281 A HN 1.967 nan 8.150 nan 0.000 0.407 282 L N 0.865 122.350 121.223 0.437 0.000 2.385 282 L HA 0.726 5.066 4.340 0.000 0.000 0.273 282 L C -0.451 176.598 176.870 0.298 0.000 0.990 282 L CA -0.397 54.678 54.840 0.391 0.000 0.821 282 L CB 1.745 44.053 42.059 0.415 0.000 1.279 282 L HN 0.646 nan 8.230 nan 0.000 0.412 283 K N 4.740 125.190 120.400 0.083 0.000 2.258 283 K HA 0.514 4.834 4.320 0.000 0.000 0.284 283 K C -0.993 175.502 176.600 -0.175 0.000 1.051 283 K CA -0.495 55.568 56.287 -0.373 0.000 0.923 283 K CB 0.616 32.836 32.500 -0.467 0.000 1.046 283 K HN 0.798 nan 8.250 nan 0.000 0.474 284 L N 5.701 126.817 121.223 -0.179 0.000 2.371 284 L HA 0.257 4.597 4.340 0.000 0.000 0.272 284 L C 0.514 177.331 176.870 -0.088 0.000 1.124 284 L CA -0.745 54.051 54.840 -0.075 0.000 0.816 284 L CB 0.575 42.623 42.059 -0.018 0.000 1.129 284 L HN 0.564 nan 8.230 nan 0.000 0.448 285 L N 0.000 121.187 121.223 -0.061 0.000 2.949 285 L HA 0.000 4.340 4.340 0.000 0.000 0.249 285 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 285 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502