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_B 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 0.001 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 143 T N 3.392 117.949 114.554 0.005 0.000 2.942 143 T HA 0.470 4.820 4.350 -0.000 0.000 0.327 143 T C -1.674 173.034 174.700 0.014 0.000 1.360 143 T CA -0.382 61.724 62.100 0.011 0.000 1.055 143 T CB 2.153 71.032 68.868 0.019 0.000 1.261 143 T HN 0.684 nan 8.240 nan 0.000 0.485 144 Q N 2.860 122.673 119.800 0.022 0.000 2.390 144 Q HA 0.311 4.651 4.340 -0.000 0.000 0.249 144 Q C -0.909 175.129 176.000 0.064 0.000 0.996 144 Q CA -0.788 55.031 55.803 0.027 0.000 0.899 144 Q CB 0.759 29.513 28.738 0.028 0.000 1.216 144 Q HN 0.520 nan 8.270 nan 0.000 0.465 145 D N 2.232 122.666 120.400 0.057 0.000 2.350 145 D HA 0.182 4.822 4.640 -0.000 0.000 0.249 145 D C -0.495 175.878 176.300 0.122 0.000 1.119 145 D CA -0.024 54.030 54.000 0.089 0.000 0.886 145 D CB 0.684 41.531 40.800 0.079 0.000 1.195 145 D HN 0.492 nan 8.370 nan 0.000 0.437 146 C N 1.581 120.964 119.300 0.137 0.000 2.888 146 C HA 0.785 5.245 4.460 -0.000 0.000 0.308 146 C C -0.441 174.458 174.990 -0.151 0.000 1.213 146 C CA -1.164 57.911 59.018 0.095 0.000 1.461 146 C CB 0.228 28.122 27.740 0.257 0.000 1.934 146 C HN 0.616 nan 8.230 nan 0.000 0.474 147 L N 1.856 122.901 121.223 -0.298 0.000 2.365 147 L HA 0.677 5.017 4.340 -0.000 0.000 0.273 147 L C -0.516 175.954 176.870 -0.667 0.000 1.000 147 L CA -0.088 54.419 54.840 -0.556 0.000 0.819 147 L CB 1.735 43.569 42.059 -0.376 0.000 1.284 147 L HN 0.958 nan 8.230 nan 0.000 0.418 148 Q N 3.864 123.140 119.800 -0.873 0.000 2.365 148 Q HA 0.650 4.990 4.340 -0.000 0.000 0.269 148 Q C -1.910 173.874 176.000 -0.361 0.000 1.061 148 Q CA -0.736 54.765 55.803 -0.504 0.000 0.816 148 Q CB 2.166 30.803 28.738 -0.168 0.000 1.325 148 Q HN 0.669 nan 8.270 nan 0.000 0.446 149 L N 4.798 125.818 121.223 -0.338 0.000 2.365 149 L HA 0.644 4.984 4.340 -0.000 0.000 0.273 149 L C -0.443 176.437 176.870 0.016 0.000 1.000 149 L CA -0.934 53.764 54.840 -0.237 0.000 0.819 149 L CB 1.712 43.428 42.059 -0.571 0.000 1.284 149 L HN 0.640 nan 8.230 nan 0.000 0.418 150 I N -0.295 120.424 120.570 0.249 0.000 2.740 150 I HA 0.861 5.031 4.170 -0.000 0.000 0.303 150 I C 0.125 176.563 176.117 0.535 0.000 1.044 150 I CA -0.900 60.654 61.300 0.425 0.000 1.064 150 I CB 1.971 40.146 38.000 0.292 0.000 1.249 150 I HN 0.584 nan 8.210 nan 0.000 0.433 151 A N 2.459 125.573 122.820 0.489 0.000 2.462 151 A HA 0.150 4.470 4.320 -0.000 0.000 0.243 151 A C -0.237 177.432 177.584 0.141 0.000 1.076 151 A CA 0.024 52.202 52.037 0.236 0.000 0.773 151 A CB 0.023 19.061 19.000 0.063 0.000 1.010 151 A HN 0.794 nan 8.150 nan 0.000 0.493 152 D N 1.807 122.245 120.400 0.063 0.000 2.365 152 D HA 0.205 4.844 4.640 -0.000 0.000 0.237 152 D C 1.424 177.729 176.300 0.008 0.000 1.190 152 D CA 0.633 54.660 54.000 0.046 0.000 0.867 152 D CB 0.770 41.592 40.800 0.037 0.000 1.050 152 D HN 0.481 nan 8.370 nan 0.000 0.491 153 S N 2.617 118.330 115.700 0.023 0.000 2.515 153 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 153 S C 1.030 175.632 174.600 0.003 0.000 0.987 153 S CA 0.533 58.738 58.200 0.009 0.000 0.936 153 S CB -0.061 63.151 63.200 0.021 0.000 0.766 153 S HN 0.534 nan 8.310 nan 0.000 0.528 154 E N 0.637 120.842 120.200 0.008 0.000 2.474 154 E HA 0.151 4.501 4.350 -0.000 0.000 0.195 154 E C -0.469 176.130 176.600 -0.002 0.000 1.039 154 E CA 0.072 56.476 56.400 0.006 0.000 0.881 154 E CB 0.581 30.289 29.700 0.013 0.000 0.970 154 E HN 0.424 nan 8.360 nan 0.000 0.486 155 T N 1.806 116.354 114.554 -0.011 0.000 2.893 155 T HA 0.348 4.698 4.350 -0.000 0.000 0.293 155 T C -2.679 172.001 174.700 -0.034 0.000 1.027 155 T CA -1.605 60.484 62.100 -0.019 0.000 0.988 155 T CB 2.081 70.938 68.868 -0.018 0.000 1.043 155 T HN -0.155 nan 8.240 nan 0.000 0.461 156 P HA 0.252 nan 4.420 nan 0.000 0.275 156 P C 0.027 177.297 177.300 -0.049 0.000 1.227 156 P CA -0.500 62.579 63.100 -0.035 0.000 0.781 156 P CB -0.001 31.686 31.700 -0.022 0.000 0.906 157 T N 0.699 115.217 114.554 -0.060 0.000 2.939 157 T HA 0.105 4.455 4.350 -0.000 0.000 0.312 157 T C 0.520 175.203 174.700 -0.028 0.000 1.064 157 T CA -0.193 61.865 62.100 -0.069 0.000 1.136 157 T CB -0.349 68.475 68.868 -0.073 0.000 1.035 157 T HN 0.161 nan 8.240 nan 0.000 0.538 158 I N 2.909 123.479 120.570 0.000 0.000 2.371 158 I HA 0.166 4.336 4.170 -0.000 0.000 0.290 158 I C 0.705 176.894 176.117 0.120 0.000 1.028 158 I CA -0.353 60.984 61.300 0.062 0.000 1.345 158 I CB 0.767 38.818 38.000 0.086 0.000 1.407 158 I HN 0.550 nan 8.210 nan 0.000 0.501 159 Q N 7.229 127.086 119.800 0.096 0.000 2.456 159 Q HA 0.318 4.658 4.340 -0.000 0.000 0.252 159 Q C -0.691 175.385 176.000 0.128 0.000 1.042 159 Q CA -0.458 55.402 55.803 0.095 0.000 0.766 159 Q CB 1.593 30.355 28.738 0.041 0.000 1.196 159 Q HN 0.501 nan 8.270 nan 0.000 0.504 160 K N 1.055 121.588 120.400 0.220 0.000 2.847 160 K HA 0.272 4.592 4.320 -0.000 0.000 0.213 160 K C 0.024 176.749 176.600 0.208 0.000 1.174 160 K CA -0.277 56.140 56.287 0.216 0.000 1.095 160 K CB 0.593 33.259 32.500 0.278 0.000 1.581 160 K HN 0.885 nan 8.250 nan 0.000 0.514 161 G N 2.072 110.945 108.800 0.121 0.000 2.402 161 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.241 161 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.241 161 G C 0.361 175.307 174.900 0.077 0.000 0.871 161 G CA 0.753 45.903 45.100 0.083 0.000 1.232 161 G HN 0.888 nan 8.290 nan 0.000 0.369 162 S N -0.676 115.018 115.700 -0.011 0.000 1.646 162 S HA -0.262 4.208 4.470 -0.000 0.000 0.244 162 S C 0.656 175.043 174.600 -0.354 0.000 0.878 162 S CA 1.799 59.910 58.200 -0.148 0.000 1.313 162 S CB -1.558 61.563 63.200 -0.131 0.000 1.591 162 S HN 1.979 nan 8.310 nan 0.000 0.522 163 Y N 2.096 122.347 120.300 -0.081 0.000 2.403 163 Y HA 0.742 5.292 4.550 -0.000 0.000 0.323 163 Y C 1.004 176.733 175.900 -0.286 0.000 1.226 163 Y CA 0.219 58.172 58.100 -0.246 0.000 1.235 163 Y CB 1.817 40.083 38.460 -0.323 0.000 1.248 163 Y HN 0.293 nan 8.280 nan 0.000 0.489 164 T N 2.589 116.942 114.554 -0.334 0.000 2.886 164 T HA 0.585 4.934 4.350 -0.000 0.000 0.292 164 T C -1.513 172.884 174.700 -0.505 0.000 1.012 164 T CA -0.704 61.233 62.100 -0.272 0.000 0.982 164 T CB 0.614 69.392 68.868 -0.150 0.000 1.018 164 T HN 0.239 nan 8.240 nan 0.000 0.451 165 F N 0.921 120.837 119.950 -0.057 0.000 2.563 165 F HA 0.595 5.122 4.527 -0.000 0.000 0.316 165 F C -0.111 175.525 175.800 -0.272 0.000 1.076 165 F CA -1.109 56.814 58.000 -0.129 0.000 0.921 165 F CB 1.582 40.531 39.000 -0.086 0.000 1.209 165 F HN 0.182 nan 8.300 nan 0.000 0.462 166 V N 4.380 124.104 119.914 -0.316 0.000 2.461 166 V HA 0.276 4.396 4.120 -0.000 0.000 0.275 166 V C -2.047 173.566 176.094 -0.802 0.000 1.047 166 V CA -1.800 60.072 62.300 -0.714 0.000 0.955 166 V CB 1.003 32.052 31.823 -1.290 0.000 0.988 166 V HN 0.434 nan 8.190 nan 0.000 0.471 167 P HA 0.046 nan 4.420 nan 0.000 0.269 167 P C -0.770 176.378 177.300 -0.254 0.000 1.252 167 P CA 0.006 62.941 63.100 -0.275 0.000 0.780 167 P CB 0.121 31.740 31.700 -0.136 0.000 0.829 168 W N 4.078 125.405 121.300 0.045 0.000 2.375 168 W HA 0.502 5.162 4.660 -0.000 0.000 0.336 168 W C 0.114 176.658 176.519 0.042 0.000 1.160 168 W CA -0.930 56.448 57.345 0.056 0.000 1.266 168 W CB 1.063 30.570 29.460 0.079 0.000 1.195 168 W HN 0.195 nan 8.180 nan 0.000 0.599 169 L N 3.737 125.179 121.223 0.365 0.000 2.410 169 L HA 0.485 4.825 4.340 -0.000 0.000 0.270 169 L C -1.041 175.922 176.870 0.156 0.000 0.983 169 L CA -1.023 53.938 54.840 0.202 0.000 0.822 169 L CB 1.240 43.394 42.059 0.159 0.000 1.285 169 L HN 0.374 nan 8.230 nan 0.000 0.409 170 L N 3.509 124.786 121.223 0.091 0.000 2.584 170 L HA 0.185 4.525 4.340 -0.000 0.000 0.272 170 L C 1.178 178.087 176.870 0.065 0.000 1.195 170 L CA 1.183 56.044 54.840 0.034 0.000 0.920 170 L CB 0.984 43.051 42.059 0.014 0.000 1.173 170 L HN 0.931 nan 8.230 nan 0.000 0.489 171 S N 5.056 120.789 115.700 0.055 0.000 2.356 171 S HA 0.210 4.680 4.470 -0.000 0.000 0.219 171 S C 0.196 174.940 174.600 0.239 0.000 1.036 171 S CA 0.725 59.012 58.200 0.146 0.000 0.965 171 S CB -0.063 63.249 63.200 0.187 0.000 0.864 171 S HN 0.702 nan 8.310 nan 0.000 0.471 172 F N -0.641 119.314 119.950 0.008 0.000 2.817 172 F HA 0.761 5.287 4.527 -0.000 0.000 0.317 172 F C -1.243 174.554 175.800 -0.004 0.000 1.168 172 F CA -1.187 56.817 58.000 0.006 0.000 0.911 172 F CB 1.199 40.207 39.000 0.012 0.000 1.337 172 F HN -0.013 nan 8.300 nan 0.000 0.464 173 K N 1.803 122.226 120.400 0.038 0.000 2.557 173 K HA 0.563 4.883 4.320 -0.000 0.000 0.261 173 K C -2.059 174.626 176.600 0.141 0.000 0.932 173 K CA -0.835 55.407 56.287 -0.076 0.000 0.829 173 K CB 2.654 35.117 32.500 -0.061 0.000 1.358 173 K HN 1.007 nan 8.250 nan 0.000 0.430 174 R N 2.388 122.952 120.500 0.107 0.000 2.549 174 R HA 0.398 4.738 4.340 -0.000 0.000 0.291 174 R C -0.394 175.962 176.300 0.093 0.000 1.164 174 R CA 0.511 56.705 56.100 0.156 0.000 0.973 174 R CB 1.233 31.703 30.300 0.282 0.000 1.210 174 R HN 0.961 nan 8.270 nan 0.000 0.422 175 G N 1.571 110.412 108.800 0.069 0.000 2.542 175 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.235 175 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.235 175 G C 0.334 175.258 174.900 0.041 0.000 1.286 175 G CA 0.144 45.275 45.100 0.052 0.000 0.904 175 G HN 0.799 nan 8.290 nan 0.000 0.577 176 S N -1.241 114.485 115.700 0.043 0.000 2.564 176 S HA 0.537 5.007 4.470 -0.000 0.000 0.231 176 S C 2.541 177.170 174.600 0.047 0.000 1.067 176 S CA 1.384 59.606 58.200 0.037 0.000 0.908 176 S CB 0.099 63.319 63.200 0.034 0.000 0.809 176 S HN 2.176 nan 8.310 nan 0.000 0.491 177 A N 1.803 124.670 122.820 0.079 0.000 1.908 177 A HA 0.267 4.587 4.320 -0.000 0.000 0.218 177 A C 0.908 178.551 177.584 0.098 0.000 1.181 177 A CA 0.905 53.024 52.037 0.136 0.000 0.627 177 A CB -0.595 18.546 19.000 0.235 0.000 0.818 177 A HN 0.559 nan 8.150 nan 0.000 0.445 178 L N -0.255 121.000 121.223 0.054 0.000 2.325 178 L HA 0.483 4.823 4.340 -0.000 0.000 0.281 178 L C -0.190 176.636 176.870 -0.073 0.000 1.004 178 L CA -0.393 54.425 54.840 -0.036 0.000 0.823 178 L CB 1.957 43.979 42.059 -0.061 0.000 1.236 178 L HN 0.276 nan 8.230 nan 0.000 0.415 179 E N 1.580 121.727 120.200 -0.088 0.000 2.303 179 E HA 0.401 4.751 4.350 -0.000 0.000 0.254 179 E C -1.056 175.476 176.600 -0.113 0.000 0.979 179 E CA -0.782 55.568 56.400 -0.083 0.000 0.843 179 E CB 1.893 31.561 29.700 -0.054 0.000 1.245 179 E HN 0.449 nan 8.360 nan 0.000 0.413 180 E N 1.715 121.862 120.200 -0.088 0.000 2.187 180 E HA 0.229 4.579 4.350 -0.000 0.000 0.268 180 E C -1.428 175.147 176.600 -0.043 0.000 0.896 180 E CA -0.555 55.797 56.400 -0.080 0.000 0.766 180 E CB 1.328 30.986 29.700 -0.070 0.000 1.142 180 E HN 0.192 nan 8.360 nan 0.000 0.408 181 K N 4.028 124.409 120.400 -0.032 0.000 2.565 181 K HA 0.124 4.444 4.320 -0.000 0.000 0.249 181 K C -0.967 175.630 176.600 -0.006 0.000 0.958 181 K CA -0.255 56.020 56.287 -0.019 0.000 0.806 181 K CB 1.003 33.485 32.500 -0.030 0.000 1.194 181 K HN 0.753 nan 8.250 nan 0.000 0.434 182 E N 2.344 122.545 120.200 0.001 0.000 2.360 182 E HA -0.285 4.065 4.350 -0.000 0.000 0.238 182 E C -0.556 176.055 176.600 0.018 0.000 1.186 182 E CA 0.859 57.256 56.400 -0.004 0.000 0.719 182 E CB -1.050 28.632 29.700 -0.029 0.000 1.236 182 E HN 0.858 nan 8.360 nan 0.000 0.386 183 N N -0.987 117.758 118.700 0.074 0.000 2.818 183 N HA -0.182 4.558 4.740 -0.000 0.000 0.250 183 N C -1.144 174.516 175.510 0.251 0.000 1.108 183 N CA 2.001 55.166 53.050 0.192 0.000 0.745 183 N CB -0.224 38.346 38.487 0.140 0.000 1.104 183 N HN 0.477 nan 8.380 nan 0.000 0.557 184 K N -0.361 120.111 120.400 0.120 0.000 2.409 184 K HA 0.586 4.905 4.320 -0.000 0.000 0.252 184 K C -0.210 176.379 176.600 -0.018 0.000 1.036 184 K CA -0.918 55.429 56.287 0.101 0.000 0.871 184 K CB 1.559 34.085 32.500 0.044 0.000 1.374 184 K HN -0.017 nan 8.250 nan 0.000 0.459 185 I N 2.317 122.841 120.570 -0.076 0.000 2.342 185 I HA 0.194 4.364 4.170 -0.000 0.000 0.291 185 I C -0.711 175.308 176.117 -0.163 0.000 1.010 185 I CA -0.883 60.289 61.300 -0.214 0.000 1.308 185 I CB 0.863 38.614 38.000 -0.414 0.000 1.400 185 I HN 0.277 nan 8.210 nan 0.000 0.488 186 L N 8.270 129.401 121.223 -0.152 0.000 2.307 186 L HA 0.502 4.842 4.340 -0.000 0.000 0.284 186 L C -0.589 176.190 176.870 -0.152 0.000 1.023 186 L CA -0.364 54.399 54.840 -0.128 0.000 0.810 186 L CB 1.742 43.750 42.059 -0.084 0.000 1.231 186 L HN 0.295 nan 8.230 nan 0.000 0.423 187 V N 6.225 126.039 119.914 -0.167 0.000 2.368 187 V HA 0.368 4.488 4.120 -0.000 0.000 0.266 187 V C 0.688 176.740 176.094 -0.069 0.000 1.045 187 V CA -0.548 61.643 62.300 -0.182 0.000 0.899 187 V CB 0.721 32.379 31.823 -0.275 0.000 1.006 187 V HN 0.728 nan 8.190 nan 0.000 0.470 188 K N 2.801 123.193 120.400 -0.014 0.000 2.374 188 K HA 0.347 4.667 4.320 -0.000 0.000 0.196 188 K C 0.363 176.994 176.600 0.052 0.000 1.023 188 K CA 0.156 56.452 56.287 0.014 0.000 1.103 188 K CB 0.708 33.216 32.500 0.013 0.000 0.848 188 K HN 0.707 nan 8.250 nan 0.000 0.528 189 E N -0.668 119.595 120.200 0.104 0.000 2.416 189 E HA 0.296 4.646 4.350 -0.000 0.000 0.273 189 E C -1.143 175.561 176.600 0.174 0.000 0.935 189 E CA -0.513 55.965 56.400 0.131 0.000 0.784 189 E CB 1.951 31.738 29.700 0.144 0.000 1.301 189 E HN -0.264 nan 8.360 nan 0.000 0.454 190 T N 0.780 115.414 114.554 0.133 0.000 2.744 190 T HA 0.685 5.035 4.350 -0.000 0.000 0.291 190 T C -0.259 174.531 174.700 0.151 0.000 0.957 190 T CA -0.109 62.071 62.100 0.133 0.000 1.002 190 T CB 0.963 69.872 68.868 0.069 0.000 0.919 190 T HN 0.611 nan 8.240 nan 0.000 0.468 191 G N 2.156 111.084 108.800 0.213 0.000 2.428 191 G HA2 0.432 4.391 3.960 -0.000 0.000 0.305 191 G HA3 0.432 4.391 3.960 -0.000 0.000 0.305 191 G C -2.197 172.744 174.900 0.067 0.000 1.260 191 G CA -0.755 44.406 45.100 0.100 0.000 0.853 191 G HN 0.469 nan 8.290 nan 0.000 0.480 192 Y N -0.294 119.971 120.300 -0.060 0.000 2.330 192 Y HA 0.734 5.284 4.550 -0.000 0.000 0.336 192 Y C -0.465 175.348 175.900 -0.145 0.000 1.036 192 Y CA -0.301 57.820 58.100 0.035 0.000 1.125 192 Y CB 1.604 40.079 38.460 0.025 0.000 1.194 192 Y HN 0.305 nan 8.280 nan 0.000 0.469 193 F N 3.171 123.262 119.950 0.235 0.000 2.529 193 F HA 0.314 4.841 4.527 -0.000 0.000 0.320 193 F C -0.688 175.288 175.800 0.294 0.000 1.118 193 F CA -1.284 56.844 58.000 0.214 0.000 0.915 193 F CB 1.142 40.208 39.000 0.110 0.000 1.161 193 F HN 0.298 nan 8.300 nan 0.000 0.445 194 F N 5.176 125.307 119.950 0.302 0.000 2.472 194 F HA 0.600 5.127 4.527 -0.000 0.000 0.364 194 F C -0.624 175.364 175.800 0.313 0.000 1.090 194 F CA -0.696 57.471 58.000 0.278 0.000 1.188 194 F CB 0.096 39.228 39.000 0.220 0.000 1.105 194 F HN 0.263 nan 8.300 nan 0.000 0.536 195 I N 8.048 128.475 120.570 -0.238 0.000 2.465 195 I HA 0.335 4.504 4.170 -0.000 0.000 0.291 195 I C -1.127 174.751 176.117 -0.399 0.000 1.014 195 I CA -0.916 60.262 61.300 -0.204 0.000 1.093 195 I CB 1.569 39.628 38.000 0.099 0.000 1.267 195 I HN 0.584 nan 8.210 nan 0.000 0.431 196 Y N 3.222 123.320 120.300 -0.336 0.000 2.605 196 Y HA 0.985 5.534 4.550 -0.000 0.000 0.343 196 Y C -0.323 175.539 175.900 -0.064 0.000 1.036 196 Y CA -1.501 56.398 58.100 -0.335 0.000 1.065 196 Y CB 2.031 40.365 38.460 -0.209 0.000 1.288 196 Y HN 0.600 nan 8.280 nan 0.000 0.481 197 G N 1.369 110.115 108.800 -0.090 0.000 2.717 197 G HA2 0.446 4.405 3.960 -0.000 0.000 0.300 197 G HA3 0.446 4.405 3.960 -0.000 0.000 0.300 197 G C -2.594 172.134 174.900 -0.286 0.000 1.424 197 G CA -0.887 44.158 45.100 -0.091 0.000 1.033 197 G HN 0.861 nan 8.290 nan 0.000 0.577 198 Q N 0.890 120.359 119.800 -0.552 0.000 2.359 198 Q HA 0.759 5.099 4.340 -0.000 0.000 0.274 198 Q C -1.460 174.250 176.000 -0.483 0.000 1.074 198 Q CA -0.761 54.761 55.803 -0.467 0.000 0.810 198 Q CB 3.001 31.377 28.738 -0.603 0.000 1.342 198 Q HN 0.539 nan 8.270 nan 0.000 0.427 199 V N 2.717 122.411 119.914 -0.366 0.000 2.962 199 V HA 0.518 4.637 4.120 -0.000 0.000 0.313 199 V C -1.265 174.559 176.094 -0.450 0.000 1.099 199 V CA -0.989 61.016 62.300 -0.492 0.000 0.971 199 V CB 1.849 33.196 31.823 -0.795 0.000 1.028 199 V HN 0.739 nan 8.190 nan 0.000 0.430 200 L N 3.532 124.498 121.223 -0.428 0.000 2.294 200 L HA 0.600 4.940 4.340 -0.000 0.000 0.283 200 L C -1.167 175.477 176.870 -0.377 0.000 1.015 200 L CA -0.305 54.380 54.840 -0.260 0.000 0.831 200 L CB 0.540 42.544 42.059 -0.092 0.000 1.217 200 L HN 0.558 nan 8.230 nan 0.000 0.420 201 Y N 2.654 122.951 120.300 -0.006 0.000 2.336 201 Y HA 0.399 4.949 4.550 -0.000 0.000 0.335 201 Y C 1.354 177.246 175.900 -0.014 0.000 1.046 201 Y CA -0.111 57.977 58.100 -0.020 0.000 1.198 201 Y CB 1.237 39.683 38.460 -0.025 0.000 1.182 201 Y HN 0.681 nan 8.280 nan 0.000 0.502 202 T N -1.895 112.714 114.554 0.093 0.000 3.293 202 T HA 0.192 4.542 4.350 -0.000 0.000 0.276 202 T C -0.554 174.180 174.700 0.056 0.000 1.003 202 T CA -0.632 61.504 62.100 0.059 0.000 0.916 202 T CB -0.406 68.475 68.868 0.023 0.000 1.134 202 T HN 0.452 nan 8.240 nan 0.000 0.530 203 D N 0.699 121.148 120.400 0.081 0.000 2.181 203 D HA 0.383 5.023 4.640 -0.000 0.000 0.248 203 D C 0.971 177.281 176.300 0.017 0.000 1.020 203 D CA -0.739 53.286 54.000 0.042 0.000 0.891 203 D CB 1.724 42.549 40.800 0.042 0.000 1.187 203 D HN -0.040 nan 8.370 nan 0.000 0.443 204 K N 0.353 120.758 120.400 0.009 0.000 2.296 204 K HA 0.051 4.371 4.320 -0.000 0.000 0.200 204 K C 0.172 176.775 176.600 0.006 0.000 1.048 204 K CA 0.384 56.677 56.287 0.010 0.000 0.966 204 K CB 0.128 32.637 32.500 0.014 0.000 0.754 204 K HN 0.480 nan 8.250 nan 0.000 0.466 205 T N 1.387 115.932 114.554 -0.016 0.000 2.946 205 T HA -0.125 4.225 4.350 -0.000 0.000 0.312 205 T C 0.953 175.612 174.700 -0.069 0.000 1.066 205 T CA 0.306 62.391 62.100 -0.024 0.000 1.138 205 T CB 0.268 69.082 68.868 -0.089 0.000 1.014 205 T HN 0.321 nan 8.240 nan 0.000 0.544 206 Y N 1.465 121.735 120.300 -0.049 0.000 2.298 206 Y HA 0.194 4.744 4.550 -0.000 0.000 0.287 206 Y C 0.656 176.520 175.900 -0.061 0.000 1.164 206 Y CA 0.426 58.499 58.100 -0.046 0.000 1.229 206 Y CB -0.119 38.316 38.460 -0.041 0.000 0.977 206 Y HN 0.648 nan 8.280 nan 0.000 0.538 207 A N 1.228 123.481 122.820 -0.945 0.000 2.488 207 A HA 0.711 5.031 4.320 -0.000 0.000 0.298 207 A C -1.003 176.220 177.584 -0.602 0.000 1.044 207 A CA -0.920 50.655 52.037 -0.770 0.000 0.693 207 A CB 1.190 19.587 19.000 -1.005 0.000 1.272 207 A HN 0.169 nan 8.150 nan 0.000 0.402 208 M N 1.127 120.416 119.600 -0.517 0.000 2.572 208 M HA 0.812 5.292 4.480 -0.000 0.000 0.299 208 M C 0.211 176.022 176.300 -0.814 0.000 1.205 208 M CA -0.282 54.613 55.300 -0.674 0.000 0.876 208 M CB 1.807 33.924 32.600 -0.805 0.000 1.728 208 M HN 1.410 nan 8.290 nan 0.000 0.458 209 G N 0.887 109.233 108.800 -0.757 0.000 2.441 209 G HA2 0.615 4.575 3.960 -0.000 0.000 0.294 209 G HA3 0.615 4.575 3.960 -0.000 0.000 0.294 209 G C -1.877 173.026 174.900 0.004 0.000 1.393 209 G CA -0.653 44.217 45.100 -0.382 0.000 0.796 209 G HN 1.009 nan 8.290 nan 0.000 0.494 210 H N -1.645 117.429 119.070 0.006 0.000 2.990 210 H HA 0.745 5.301 4.556 -0.000 0.000 0.343 210 H C -1.632 173.702 175.328 0.010 0.000 1.270 210 H CA -0.990 55.075 56.048 0.029 0.000 1.118 210 H CB 1.479 31.285 29.762 0.073 0.000 1.861 210 H HN 0.554 nan 8.280 nan 0.000 0.544 211 L N 1.573 122.860 121.223 0.106 0.000 2.346 211 L HA 0.500 4.840 4.340 -0.000 0.000 0.274 211 L C -0.101 176.813 176.870 0.073 0.000 1.007 211 L CA -0.984 53.881 54.840 0.042 0.000 0.818 211 L CB 2.318 44.401 42.059 0.040 0.000 1.284 211 L HN 0.443 nan 8.230 nan 0.000 0.424 212 I N 2.688 123.296 120.570 0.064 0.000 2.306 212 I HA 0.256 4.426 4.170 -0.000 0.000 0.288 212 I C -0.276 175.833 176.117 -0.015 0.000 1.036 212 I CA -0.203 61.133 61.300 0.060 0.000 1.221 212 I CB 1.093 39.228 38.000 0.225 0.000 1.385 212 I HN 0.620 nan 8.210 nan 0.000 0.472 213 Q N 6.218 126.012 119.800 -0.010 0.000 2.266 213 Q HA 0.524 4.864 4.340 -0.000 0.000 0.261 213 Q C -0.447 175.531 176.000 -0.037 0.000 0.985 213 Q CA -0.893 54.885 55.803 -0.042 0.000 0.873 213 Q CB 2.973 31.694 28.738 -0.029 0.000 1.306 213 Q HN 0.490 nan 8.270 nan 0.000 0.447 214 R N 1.893 122.347 120.500 -0.076 0.000 2.387 214 R HA 0.290 4.630 4.340 -0.000 0.000 0.314 214 R C -1.160 175.095 176.300 -0.074 0.000 0.958 214 R CA -0.661 55.390 56.100 -0.080 0.000 0.846 214 R CB 0.950 31.184 30.300 -0.110 0.000 1.147 214 R HN 0.404 nan 8.270 nan 0.000 0.447 215 K N 4.442 124.802 120.400 -0.067 0.000 2.300 215 K HA 0.198 4.518 4.320 -0.000 0.000 0.264 215 K C -0.732 175.830 176.600 -0.064 0.000 1.083 215 K CA -0.398 55.852 56.287 -0.063 0.000 0.958 215 K CB 0.711 33.177 32.500 -0.057 0.000 1.318 215 K HN 0.386 nan 8.250 nan 0.000 0.448 216 K N 2.964 123.323 120.400 -0.069 0.000 2.448 216 K HA -0.027 4.293 4.320 -0.000 0.000 0.278 216 K C 0.737 177.310 176.600 -0.046 0.000 1.009 216 K CA -0.114 56.131 56.287 -0.070 0.000 0.995 216 K CB 1.447 33.886 32.500 -0.101 0.000 0.917 216 K HN 0.403 nan 8.250 nan 0.000 0.481 217 V N 3.100 123.003 119.914 -0.018 0.000 2.488 217 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 217 V C 0.340 176.473 176.094 0.065 0.000 1.046 217 V CA 1.487 63.795 62.300 0.014 0.000 1.053 217 V CB -0.280 31.554 31.823 0.019 0.000 0.679 217 V HN 0.817 nan 8.190 nan 0.000 0.458 218 H N -0.673 118.394 119.070 -0.005 0.000 2.587 218 H HA 0.625 5.180 4.556 -0.000 0.000 0.325 218 H C -1.052 174.293 175.328 0.028 0.000 1.012 218 H CA -0.582 55.473 56.048 0.013 0.000 1.213 218 H CB 1.193 30.968 29.762 0.023 0.000 1.431 218 H HN 0.000 nan 8.280 nan 0.000 0.492 219 V N 5.974 125.757 119.914 -0.218 0.000 2.547 219 V HA 0.211 4.331 4.120 -0.000 0.000 0.299 219 V C -0.627 175.422 176.094 -0.075 0.000 1.040 219 V CA -0.847 61.316 62.300 -0.228 0.000 0.913 219 V CB 1.192 32.956 31.823 -0.099 0.000 0.992 219 V HN 0.814 nan 8.190 nan 0.000 0.449 220 F N 5.124 124.973 119.950 -0.168 0.000 2.334 220 F HA 0.604 5.130 4.527 -0.000 0.000 0.365 220 F C 1.006 176.796 175.800 -0.017 0.000 1.124 220 F CA 0.700 58.689 58.000 -0.019 0.000 1.166 220 F CB 0.094 39.103 39.000 0.016 0.000 1.355 220 F HN 0.817 nan 8.300 nan 0.000 0.532 221 G N 5.095 113.662 108.800 -0.389 0.000 2.651 221 G HA2 -0.487 3.473 3.960 -0.000 0.000 0.315 221 G HA3 -0.487 3.473 3.960 -0.000 0.000 0.315 221 G C 0.972 175.802 174.900 -0.116 0.000 1.258 221 G CA 0.788 45.701 45.100 -0.311 0.000 1.002 221 G HN 0.553 nan 8.290 nan 0.000 0.551 222 D N 1.106 121.466 120.400 -0.067 0.000 2.239 222 D HA -0.007 4.633 4.640 -0.000 0.000 0.202 222 D C 1.402 177.704 176.300 0.003 0.000 0.993 222 D CA 1.438 55.428 54.000 -0.016 0.000 0.874 222 D CB -0.263 40.544 40.800 0.012 0.000 0.922 222 D HN 0.521 nan 8.370 nan 0.000 0.464 223 E N -0.180 120.039 120.200 0.033 0.000 2.696 223 E HA -0.078 4.272 4.350 -0.000 0.000 0.270 223 E C -0.001 176.591 176.600 -0.013 0.000 0.958 223 E CA 0.157 56.573 56.400 0.026 0.000 0.964 223 E CB 0.335 30.065 29.700 0.050 0.000 0.948 223 E HN 0.188 nan 8.360 nan 0.000 0.472 224 L N 3.071 124.282 121.223 -0.020 0.000 2.461 224 L HA -0.023 4.317 4.340 -0.000 0.000 0.272 224 L C 1.246 178.087 176.870 -0.048 0.000 1.197 224 L CA 0.279 55.100 54.840 -0.032 0.000 0.836 224 L CB 0.777 42.817 42.059 -0.031 0.000 1.105 224 L HN 0.698 nan 8.230 nan 0.000 0.477 225 S N 2.436 118.107 115.700 -0.048 0.000 2.412 225 S HA 0.050 4.520 4.470 -0.000 0.000 0.223 225 S C 0.221 174.784 174.600 -0.060 0.000 1.048 225 S CA -0.057 58.109 58.200 -0.057 0.000 0.954 225 S CB 0.049 63.219 63.200 -0.049 0.000 0.840 225 S HN 0.404 nan 8.310 nan 0.000 0.503 226 L N 4.115 125.305 121.223 -0.055 0.000 2.262 226 L HA 0.535 4.875 4.340 -0.000 0.000 0.288 226 L C -0.892 175.942 176.870 -0.059 0.000 1.035 226 L CA -0.666 54.139 54.840 -0.060 0.000 0.820 226 L CB 1.047 43.069 42.059 -0.062 0.000 1.204 226 L HN 0.175 nan 8.230 nan 0.000 0.424 227 V N 1.212 121.083 119.914 -0.070 0.000 2.555 227 V HA 0.591 4.711 4.120 -0.000 0.000 0.302 227 V C 0.276 176.315 176.094 -0.092 0.000 1.038 227 V CA -0.587 61.667 62.300 -0.076 0.000 0.887 227 V CB 1.344 33.115 31.823 -0.086 0.000 0.991 227 V HN 0.667 nan 8.190 nan 0.000 0.434 228 T N 5.342 119.845 114.554 -0.086 0.000 2.727 228 T HA 0.419 4.769 4.350 -0.000 0.000 0.295 228 T C 1.226 175.816 174.700 -0.183 0.000 0.915 228 T CA -0.039 62.001 62.100 -0.101 0.000 1.066 228 T CB 0.620 69.454 68.868 -0.055 0.000 0.891 228 T HN 0.603 nan 8.240 nan 0.000 0.516 229 L N 2.713 123.750 121.223 -0.310 0.000 2.023 229 L HA 0.193 4.533 4.340 -0.000 0.000 0.205 229 L C -0.058 176.291 176.870 -0.868 0.000 1.073 229 L CA 1.178 55.613 54.840 -0.675 0.000 0.745 229 L CB -0.026 41.461 42.059 -0.952 0.000 0.900 229 L HN 0.494 nan 8.230 nan 0.000 0.435 230 F N -1.460 118.480 119.950 -0.016 0.000 2.588 230 F HA 0.607 5.134 4.527 -0.000 0.000 0.310 230 F C -0.045 175.712 175.800 -0.072 0.000 1.082 230 F CA -0.997 56.982 58.000 -0.036 0.000 0.929 230 F CB 1.493 40.468 39.000 -0.041 0.000 1.254 230 F HN -0.234 nan 8.300 nan 0.000 0.455 231 R N 0.969 121.530 120.500 0.101 0.000 2.686 231 R HA 0.809 5.149 4.340 -0.000 0.000 0.283 231 R C -1.886 174.356 176.300 -0.096 0.000 0.978 231 R CA -0.344 55.734 56.100 -0.038 0.000 0.897 231 R CB 1.980 32.263 30.300 -0.028 0.000 1.192 231 R HN 0.916 nan 8.270 nan 0.000 0.457 232 c N 4.273 122.731 118.600 -0.237 0.000 2.529 232 c HA 0.806 5.376 4.570 -0.000 0.000 0.329 232 c C -0.763 173.212 174.090 -0.192 0.000 1.194 232 c CA -0.501 55.678 56.329 -0.250 0.000 1.779 232 c CB 0.915 43.107 42.510 -0.529 0.000 2.322 232 c HN 0.858 nan 8.230 nan 0.000 0.500 233 I N 3.024 123.518 120.570 -0.128 0.000 2.785 233 I HA 0.335 4.505 4.170 -0.000 0.000 0.293 233 I C -1.770 174.281 176.117 -0.110 0.000 1.446 233 I CA -0.145 61.064 61.300 -0.152 0.000 1.028 233 I CB 1.861 39.779 38.000 -0.138 0.000 1.349 233 I HN 0.531 nan 8.210 nan 0.000 0.438 234 Q N 4.506 124.210 119.800 -0.161 0.000 2.289 234 Q HA 0.424 4.763 4.340 -0.000 0.000 0.270 234 Q C -1.337 174.581 176.000 -0.138 0.000 1.038 234 Q CA -0.771 54.971 55.803 -0.102 0.000 0.812 234 Q CB 2.416 31.124 28.738 -0.050 0.000 1.300 234 Q HN 0.613 nan 8.270 nan 0.000 0.427 235 N N 1.790 120.446 118.700 -0.073 0.000 2.482 235 N HA 0.362 5.102 4.740 -0.000 0.000 0.260 235 N C -0.278 175.208 175.510 -0.040 0.000 1.236 235 N CA 0.202 53.219 53.050 -0.055 0.000 0.938 235 N CB 0.614 39.105 38.487 0.008 0.000 1.128 235 N HN 0.281 nan 8.380 nan 0.000 0.448 236 M N 1.554 121.134 119.600 -0.033 0.000 2.464 236 M HA 0.469 4.949 4.480 -0.000 0.000 0.308 236 M C -2.478 173.832 176.300 0.016 0.000 1.127 236 M CA -2.135 53.158 55.300 -0.010 0.000 0.913 236 M CB 1.226 33.808 32.600 -0.030 0.000 1.689 236 M HN 0.388 nan 8.290 nan 0.000 0.445 237 P HA 0.341 nan 4.420 nan 0.000 0.279 237 P C -0.009 177.305 177.300 0.024 0.000 1.252 237 P CA -0.219 62.895 63.100 0.024 0.000 0.811 237 P CB 1.431 33.144 31.700 0.022 0.000 1.035 238 E N -0.602 119.612 120.200 0.023 0.000 2.274 238 E HA -0.050 4.300 4.350 -0.000 0.000 0.194 238 E C 0.479 177.090 176.600 0.018 0.000 0.996 238 E CA 0.760 57.173 56.400 0.021 0.000 0.840 238 E CB 0.135 29.846 29.700 0.019 0.000 0.772 238 E HN 0.568 nan 8.360 nan 0.000 0.491 239 T N -1.996 112.569 114.554 0.017 0.000 2.797 239 T HA 0.316 4.666 4.350 -0.000 0.000 0.279 239 T C 0.220 174.930 174.700 0.018 0.000 0.991 239 T CA -0.683 61.426 62.100 0.016 0.000 0.979 239 T CB 0.925 69.801 68.868 0.014 0.000 0.943 239 T HN 0.151 nan 8.240 nan 0.000 0.444 240 L N 2.950 124.183 121.223 0.017 0.000 3.795 240 L HA -0.081 4.259 4.340 -0.000 0.000 0.489 240 L C -1.905 174.979 176.870 0.024 0.000 1.259 240 L CA -0.473 54.378 54.840 0.019 0.000 0.765 240 L CB -1.174 40.896 42.059 0.018 0.000 1.519 240 L HN 0.670 nan 8.230 nan 0.000 0.842 241 P HA 0.093 nan 4.420 nan 0.000 0.267 241 P C -0.426 176.901 177.300 0.044 0.000 1.209 241 P CA 0.318 63.439 63.100 0.035 0.000 0.763 241 P CB 0.704 32.425 31.700 0.035 0.000 0.816 242 N N 3.288 122.018 118.700 0.051 0.000 2.701 242 N HA 0.178 4.918 4.740 -0.000 0.000 0.258 242 N C -1.237 174.316 175.510 0.072 0.000 1.262 242 N CA -0.315 52.770 53.050 0.057 0.000 0.780 242 N CB 0.880 39.392 38.487 0.043 0.000 1.380 242 N HN 0.334 nan 8.380 nan 0.000 0.548 243 N N 0.848 119.613 118.700 0.108 0.000 2.352 243 N HA 0.248 4.988 4.740 -0.000 0.000 0.291 243 N C -0.637 174.985 175.510 0.186 0.000 1.040 243 N CA -0.319 52.809 53.050 0.129 0.000 0.864 243 N CB 2.072 40.631 38.487 0.120 0.000 1.440 243 N HN 0.374 nan 8.380 nan 0.000 0.483 244 S N 0.329 116.117 115.700 0.147 0.000 2.508 244 S HA 0.498 4.968 4.470 -0.000 0.000 0.284 244 S C -0.022 174.704 174.600 0.210 0.000 1.192 244 S CA -0.658 57.632 58.200 0.150 0.000 1.070 244 S CB 1.102 64.369 63.200 0.112 0.000 1.004 244 S HN 0.542 nan 8.310 nan 0.000 0.493 245 c N 4.581 123.353 118.600 0.285 0.000 2.408 245 c HA 0.723 5.293 4.570 -0.000 0.000 0.321 245 c C -1.004 173.278 174.090 0.321 0.000 1.245 245 c CA -0.665 55.839 56.329 0.292 0.000 1.523 245 c CB -0.023 42.677 42.510 0.316 0.000 2.178 245 c HN 0.975 nan 8.230 nan 0.000 0.488 246 Y N 3.843 124.224 120.300 0.135 0.000 2.429 246 Y HA 0.701 5.251 4.550 -0.000 0.000 0.342 246 Y C -0.108 175.845 175.900 0.089 0.000 1.004 246 Y CA 0.031 58.203 58.100 0.120 0.000 1.075 246 Y CB 1.678 40.208 38.460 0.116 0.000 1.214 246 Y HN 0.689 nan 8.280 nan 0.000 0.455 247 S N 3.356 118.791 115.700 -0.442 0.000 2.535 247 S HA 0.889 5.359 4.470 -0.000 0.000 0.272 247 S C -1.614 172.658 174.600 -0.548 0.000 1.149 247 S CA -0.027 57.989 58.200 -0.308 0.000 0.888 247 S CB 1.013 64.117 63.200 -0.160 0.000 1.110 247 S HN 1.147 nan 8.310 nan 0.000 0.463 248 A N 1.949 124.490 122.820 -0.466 0.000 2.567 248 A HA 1.066 5.386 4.320 -0.000 0.000 0.289 248 A C -0.048 177.008 177.584 -0.879 0.000 1.177 248 A CA -0.228 51.421 52.037 -0.646 0.000 0.694 248 A CB 1.145 19.915 19.000 -0.384 0.000 1.292 248 A HN 1.801 nan 8.150 nan 0.000 0.425 249 G N -1.139 107.166 108.800 -0.825 0.000 2.328 249 G HA2 0.514 4.474 3.960 -0.000 0.000 0.295 249 G HA3 0.514 4.474 3.960 -0.000 0.000 0.295 249 G C -1.499 173.529 174.900 0.213 0.000 1.413 249 G CA -0.574 44.286 45.100 -0.400 0.000 0.817 249 G HN 0.799 nan 8.290 nan 0.000 0.546 250 I N 0.473 121.298 120.570 0.424 0.000 2.566 250 I HA 0.679 4.849 4.170 -0.000 0.000 0.303 250 I C 0.526 176.919 176.117 0.461 0.000 0.983 250 I CA -0.703 60.873 61.300 0.460 0.000 1.235 250 I CB 1.894 40.127 38.000 0.388 0.000 1.386 250 I HN 0.835 nan 8.210 nan 0.000 0.494 251 A N 4.886 127.935 122.820 0.381 0.000 2.488 251 A HA 0.427 4.747 4.320 -0.000 0.000 0.295 251 A C -0.883 176.793 177.584 0.153 0.000 1.045 251 A CA -0.810 51.360 52.037 0.221 0.000 0.703 251 A CB 1.231 20.309 19.000 0.129 0.000 1.271 251 A HN 0.629 nan 8.150 nan 0.000 0.400 252 K N 2.479 122.868 120.400 -0.018 0.000 2.315 252 K HA 0.391 4.711 4.320 -0.000 0.000 0.291 252 K C -0.945 175.613 176.600 -0.071 0.000 1.074 252 K CA 0.310 56.473 56.287 -0.206 0.000 0.936 252 K CB 0.068 32.393 32.500 -0.291 0.000 1.049 252 K HN 0.596 nan 8.250 nan 0.000 0.471 253 L N 2.530 123.764 121.223 0.018 0.000 2.342 253 L HA 0.427 4.767 4.340 -0.000 0.000 0.271 253 L C 0.121 177.000 176.870 0.014 0.000 1.008 253 L CA -0.932 53.891 54.840 -0.028 0.000 0.818 253 L CB 1.784 43.739 42.059 -0.173 0.000 1.296 253 L HN 0.455 nan 8.230 nan 0.000 0.427 254 E N 0.864 121.058 120.200 -0.011 0.000 2.222 254 E HA 0.179 4.529 4.350 -0.000 0.000 0.272 254 E C -0.786 175.818 176.600 0.005 0.000 0.982 254 E CA -0.737 55.676 56.400 0.021 0.000 0.842 254 E CB 1.836 31.565 29.700 0.048 0.000 1.144 254 E HN 0.504 nan 8.360 nan 0.000 0.397 255 E N 1.194 121.410 120.200 0.026 0.000 2.417 255 E HA 0.066 4.416 4.350 -0.000 0.000 0.261 255 E C 0.437 177.036 176.600 -0.002 0.000 1.000 255 E CA 0.808 57.216 56.400 0.013 0.000 0.919 255 E CB 0.245 29.963 29.700 0.029 0.000 0.955 255 E HN 0.729 nan 8.360 nan 0.000 0.455 256 G N 4.160 112.946 108.800 -0.023 0.000 2.307 256 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.210 256 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.210 256 G C -0.065 174.810 174.900 -0.042 0.000 1.005 256 G CA -0.025 45.060 45.100 -0.024 0.000 0.634 256 G HN 0.653 nan 8.290 nan 0.000 0.496 257 D N 1.612 121.977 120.400 -0.059 0.000 2.406 257 D HA 0.465 5.104 4.640 -0.000 0.000 0.234 257 D C 0.658 176.896 176.300 -0.103 0.000 1.196 257 D CA 0.760 54.709 54.000 -0.084 0.000 0.881 257 D CB 0.531 41.261 40.800 -0.118 0.000 1.205 257 D HN 0.573 nan 8.370 nan 0.000 0.453 258 E N 0.002 120.146 120.200 -0.093 0.000 2.312 258 E HA 0.580 4.930 4.350 -0.000 0.000 0.267 258 E C -0.750 175.807 176.600 -0.071 0.000 0.894 258 E CA -0.755 55.594 56.400 -0.086 0.000 0.773 258 E CB 1.860 31.525 29.700 -0.059 0.000 1.241 258 E HN 0.202 nan 8.360 nan 0.000 0.432 259 L N 2.249 123.445 121.223 -0.044 0.000 2.362 259 L HA 0.465 4.804 4.340 -0.000 0.000 0.271 259 L C -0.659 176.332 176.870 0.203 0.000 1.002 259 L CA -0.665 54.208 54.840 0.056 0.000 0.818 259 L CB 1.755 43.837 42.059 0.039 0.000 1.298 259 L HN 0.516 nan 8.230 nan 0.000 0.420 260 Q N 2.906 122.825 119.800 0.198 0.000 2.379 260 Q HA 0.654 4.994 4.340 -0.000 0.000 0.278 260 Q C -1.715 174.259 176.000 -0.044 0.000 1.068 260 Q CA -0.919 54.983 55.803 0.165 0.000 0.816 260 Q CB 3.131 31.941 28.738 0.120 0.000 1.387 260 Q HN 0.584 nan 8.270 nan 0.000 0.413 261 L N 1.556 122.674 121.223 -0.174 0.000 2.307 261 L HA 0.883 5.223 4.340 -0.000 0.000 0.284 261 L C -1.394 175.527 176.870 0.085 0.000 1.023 261 L CA -0.446 54.266 54.840 -0.213 0.000 0.810 261 L CB 1.531 43.288 42.059 -0.503 0.000 1.231 261 L HN 0.908 nan 8.230 nan 0.000 0.423 262 A N 6.338 129.183 122.820 0.040 0.000 2.375 262 A HA 0.647 4.967 4.320 -0.000 0.000 0.295 262 A C -1.005 176.568 177.584 -0.020 0.000 1.066 262 A CA -0.450 51.529 52.037 -0.096 0.000 0.722 262 A CB 0.934 19.920 19.000 -0.023 0.000 1.206 262 A HN 0.675 nan 8.150 nan 0.000 0.435 263 I N 3.997 124.493 120.570 -0.124 0.000 2.304 263 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 263 I C -2.100 173.949 176.117 -0.113 0.000 1.018 263 I CA -2.007 59.279 61.300 -0.023 0.000 1.260 263 I CB 2.105 40.106 38.000 0.002 0.000 1.390 263 I HN 0.361 nan 8.210 nan 0.000 0.475 264 P HA 0.338 nan 4.420 nan 0.000 0.238 264 P C -0.847 176.208 177.300 -0.409 0.000 1.794 264 P CA -0.402 62.395 63.100 -0.505 0.000 1.088 264 P CB 0.068 31.568 31.700 -0.333 0.000 1.923 265 R N 1.057 121.346 120.500 -0.352 0.000 2.560 265 R HA 0.164 4.504 4.340 -0.000 0.000 0.267 265 R C -0.554 175.636 176.300 -0.183 0.000 1.150 265 R CA -0.421 55.541 56.100 -0.231 0.000 0.997 265 R CB 1.466 31.669 30.300 -0.161 0.000 1.250 265 R HN 0.210 nan 8.270 nan 0.000 0.433 266 E N 3.001 123.113 120.200 -0.147 0.000 2.351 266 E HA -0.069 4.281 4.350 -0.000 0.000 0.266 266 E C -0.428 176.132 176.600 -0.066 0.000 1.031 266 E CA 0.084 56.428 56.400 -0.092 0.000 0.911 266 E CB 0.398 30.058 29.700 -0.066 0.000 0.986 266 E HN 0.699 nan 8.360 nan 0.000 0.446 267 N N 1.338 120.007 118.700 -0.052 0.000 2.708 267 N HA -0.216 4.524 4.740 -0.000 0.000 0.255 267 N C -0.835 174.653 175.510 -0.037 0.000 1.046 267 N CA 0.003 53.031 53.050 -0.037 0.000 0.715 267 N CB -0.467 38.005 38.487 -0.025 0.000 0.895 267 N HN 0.649 nan 8.380 nan 0.000 0.545 268 A N 1.529 124.323 122.820 -0.043 0.000 2.477 268 A HA 0.162 4.482 4.320 -0.000 0.000 0.246 268 A C 0.361 177.941 177.584 -0.006 0.000 1.078 268 A CA 0.266 52.292 52.037 -0.017 0.000 0.770 268 A CB 0.461 19.460 19.000 -0.002 0.000 1.011 268 A HN 0.447 nan 8.150 nan 0.000 0.494 269 Q N 1.764 121.576 119.800 0.020 0.000 2.390 269 Q HA 0.507 4.847 4.340 -0.000 0.000 0.249 269 Q C -0.293 175.716 176.000 0.016 0.000 0.996 269 Q CA 0.135 55.944 55.803 0.010 0.000 0.899 269 Q CB 0.831 29.576 28.738 0.012 0.000 1.216 269 Q HN 0.743 nan 8.270 nan 0.000 0.465 270 I N -2.166 118.376 120.570 -0.047 0.000 3.174 270 I HA 0.651 4.820 4.170 -0.000 0.000 0.313 270 I C -0.444 175.609 176.117 -0.107 0.000 1.155 270 I CA -1.116 60.109 61.300 -0.124 0.000 0.977 270 I CB 2.342 40.203 38.000 -0.232 0.000 1.248 270 I HN 0.201 nan 8.210 nan 0.000 0.453 271 S N 2.027 117.653 115.700 -0.122 0.000 2.480 271 S HA 0.554 5.024 4.470 -0.000 0.000 0.286 271 S C 0.199 174.751 174.600 -0.081 0.000 1.180 271 S CA -0.735 57.421 58.200 -0.073 0.000 1.075 271 S CB 0.769 63.945 63.200 -0.041 0.000 0.996 271 S HN 0.645 nan 8.310 nan 0.000 0.487 272 L N 3.186 124.377 121.223 -0.053 0.000 2.741 272 L HA 0.309 4.648 4.340 -0.000 0.000 0.237 272 L C -0.239 176.638 176.870 0.011 0.000 1.178 272 L CA -0.210 54.601 54.840 -0.049 0.000 0.973 272 L CB -0.067 41.956 42.059 -0.060 0.000 1.255 272 L HN 0.529 nan 8.230 nan 0.000 0.498 273 D N 0.443 120.862 120.400 0.031 0.000 2.350 273 D HA 0.100 4.740 4.640 -0.000 0.000 0.249 273 D C 1.249 177.624 176.300 0.126 0.000 1.119 273 D CA 0.173 54.214 54.000 0.068 0.000 0.886 273 D CB 2.008 42.844 40.800 0.059 0.000 1.195 273 D HN 0.106 nan 8.370 nan 0.000 0.437 274 G N 1.365 110.250 108.800 0.142 0.000 2.509 274 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 274 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 274 G C 0.788 175.826 174.900 0.230 0.000 1.124 274 G CA 0.231 45.452 45.100 0.202 0.000 0.776 274 G HN 0.504 nan 8.290 nan 0.000 0.547 275 D N -0.451 120.058 120.400 0.182 0.000 2.328 275 D HA 0.123 4.763 4.640 -0.000 0.000 0.221 275 D C 1.318 177.790 176.300 0.287 0.000 1.072 275 D CA -0.096 54.008 54.000 0.174 0.000 0.850 275 D CB 0.598 41.458 40.800 0.100 0.000 0.922 275 D HN 0.188 nan 8.370 nan 0.000 0.516 276 V N -0.960 119.156 119.914 0.336 0.000 3.294 276 V HA 0.142 4.262 4.120 -0.000 0.000 0.255 276 V C -0.193 176.005 176.094 0.174 0.000 1.528 276 V CA 0.633 63.086 62.300 0.256 0.000 1.086 276 V CB 1.238 33.136 31.823 0.126 0.000 0.906 276 V HN 0.139 nan 8.190 nan 0.000 0.433 277 T N 2.814 117.500 114.554 0.219 0.000 2.906 277 T HA 0.672 5.021 4.350 -0.000 0.000 0.302 277 T C -1.094 173.844 174.700 0.396 0.000 1.002 277 T CA -0.197 61.961 62.100 0.096 0.000 0.988 277 T CB 0.961 69.827 68.868 -0.003 0.000 0.972 277 T HN 0.305 nan 8.240 nan 0.000 0.447 278 F N 1.473 121.628 119.950 0.343 0.000 2.741 278 F HA 0.898 5.425 4.527 -0.000 0.000 0.313 278 F C -2.362 173.529 175.800 0.151 0.000 1.153 278 F CA -1.909 56.265 58.000 0.291 0.000 0.931 278 F CB 1.341 40.492 39.000 0.252 0.000 1.335 278 F HN 0.405 nan 8.300 nan 0.000 0.460 279 F N 0.950 120.821 119.950 -0.131 0.000 2.670 279 F HA 0.765 5.292 4.527 -0.000 0.000 0.332 279 F C -0.842 174.584 175.800 -0.623 0.000 1.179 279 F CA -0.800 56.888 58.000 -0.519 0.000 1.076 279 F CB 1.637 40.016 39.000 -1.034 0.000 1.322 279 F HN 1.078 nan 8.300 nan 0.000 0.515 280 G N 2.378 110.457 108.800 -1.201 0.000 2.684 280 G HA2 0.949 4.909 3.960 -0.000 0.000 0.290 280 G HA3 0.949 4.909 3.960 -0.000 0.000 0.290 280 G C -2.270 171.932 174.900 -1.164 0.000 1.425 280 G CA -0.367 43.926 45.100 -1.345 0.000 0.822 280 G HN 1.336 nan 8.290 nan 0.000 0.482 281 A N -0.863 121.606 122.820 -0.586 0.000 2.612 281 A HA 0.872 5.192 4.320 -0.000 0.000 0.293 281 A C -2.055 175.616 177.584 0.144 0.000 1.075 281 A CA -0.567 51.370 52.037 -0.166 0.000 0.680 281 A CB 2.081 20.956 19.000 -0.208 0.000 1.279 281 A HN 2.136 nan 8.150 nan 0.000 0.411 282 L N 0.181 121.623 121.223 0.364 0.000 2.526 282 L HA 0.612 4.952 4.340 -0.000 0.000 0.263 282 L C -0.963 176.031 176.870 0.206 0.000 0.943 282 L CA -0.267 54.770 54.840 0.329 0.000 0.859 282 L CB 1.907 44.218 42.059 0.421 0.000 1.313 282 L HN 0.708 nan 8.230 nan 0.000 0.406 283 K N 5.105 125.493 120.400 -0.019 0.000 2.234 283 K HA 0.557 4.877 4.320 -0.000 0.000 0.277 283 K C -0.884 175.593 176.600 -0.204 0.000 1.038 283 K CA -0.637 55.387 56.287 -0.439 0.000 0.888 283 K CB 0.690 32.889 32.500 -0.502 0.000 1.091 283 K HN 0.772 nan 8.250 nan 0.000 0.467 284 L N 5.198 126.308 121.223 -0.187 0.000 2.439 284 L HA 0.206 4.546 4.340 -0.000 0.000 0.269 284 L C 0.552 177.368 176.870 -0.091 0.000 1.179 284 L CA -0.520 54.269 54.840 -0.084 0.000 0.828 284 L CB 0.216 42.252 42.059 -0.039 0.000 1.106 284 L HN 0.488 nan 8.230 nan 0.000 0.467 285 L N 0.000 121.185 121.223 -0.063 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 -0.049 0.000 0.813 285 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502