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_x DATA FIRST_RESID 142 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 142 V HA 0.000 nan 4.120 nan 0.000 0.244 142 V C 0.000 176.094 176.094 0.001 0.000 1.182 142 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 143 T N 3.542 118.099 114.554 0.004 0.000 2.893 143 T HA 0.489 4.839 4.350 0.000 0.000 0.291 143 T C -0.705 174.001 174.700 0.010 0.000 1.028 143 T CA -0.527 61.579 62.100 0.010 0.000 0.995 143 T CB 2.396 71.275 68.868 0.018 0.000 1.051 143 T HN 0.684 nan 8.240 nan 0.000 0.470 144 Q N 2.389 122.199 119.800 0.018 0.000 2.421 144 Q HA 0.230 4.570 4.340 0.000 0.000 0.242 144 Q C -0.714 175.319 176.000 0.056 0.000 1.024 144 Q CA -0.684 55.132 55.803 0.021 0.000 0.891 144 Q CB 0.614 29.366 28.738 0.024 0.000 1.222 144 Q HN 0.514 nan 8.270 nan 0.000 0.483 145 D N 1.768 122.199 120.400 0.051 0.000 2.362 145 D HA 0.239 4.879 4.640 0.000 0.000 0.242 145 D C -0.111 176.262 176.300 0.123 0.000 1.132 145 D CA 0.054 54.105 54.000 0.086 0.000 0.907 145 D CB 0.802 41.648 40.800 0.078 0.000 1.195 145 D HN 0.598 nan 8.370 nan 0.000 0.429 146 C N 0.020 119.398 119.300 0.131 0.000 3.302 146 C HA 0.764 5.224 4.460 0.000 0.000 0.347 146 C C -1.201 173.732 174.990 -0.095 0.000 1.218 146 C CA -1.163 57.920 59.018 0.108 0.000 1.234 146 C CB 0.082 27.955 27.740 0.221 0.000 1.551 146 C HN 0.682 nan 8.230 nan 0.000 0.501 147 L N 1.368 122.436 121.223 -0.259 0.000 2.445 147 L HA 0.794 5.134 4.340 0.000 0.000 0.262 147 L C -0.971 175.532 176.870 -0.611 0.000 0.974 147 L CA -0.063 54.455 54.840 -0.535 0.000 0.822 147 L CB 2.010 43.858 42.059 -0.352 0.000 1.339 147 L HN 1.034 nan 8.230 nan 0.000 0.409 148 Q N 3.792 123.120 119.800 -0.787 0.000 2.372 148 Q HA 0.693 5.033 4.340 0.000 0.000 0.273 148 Q C -2.099 173.708 176.000 -0.321 0.000 1.078 148 Q CA -0.711 54.808 55.803 -0.473 0.000 0.806 148 Q CB 2.376 30.969 28.738 -0.241 0.000 1.332 148 Q HN 0.720 nan 8.270 nan 0.000 0.435 149 L N 4.444 125.502 121.223 -0.275 0.000 2.354 149 L HA 0.703 5.043 4.340 0.000 0.000 0.269 149 L C -0.420 176.503 176.870 0.089 0.000 1.005 149 L CA -1.062 53.694 54.840 -0.140 0.000 0.819 149 L CB 1.972 43.807 42.059 -0.372 0.000 1.311 149 L HN 0.668 nan 8.230 nan 0.000 0.423 150 I N -0.889 119.880 120.570 0.332 0.000 2.828 150 I HA 0.818 4.988 4.170 0.000 0.000 0.302 150 I C 0.018 176.472 176.117 0.562 0.000 1.101 150 I CA -1.019 60.567 61.300 0.476 0.000 1.031 150 I CB 2.065 40.246 38.000 0.303 0.000 1.231 150 I HN 0.623 nan 8.210 nan 0.000 0.427 151 A N 2.452 125.538 122.820 0.444 0.000 2.540 151 A HA 0.102 4.422 4.320 0.000 0.000 0.239 151 A C -0.266 177.367 177.584 0.081 0.000 1.061 151 A CA 0.281 52.381 52.037 0.105 0.000 0.758 151 A CB -0.134 18.854 19.000 -0.021 0.000 0.991 151 A HN 0.807 nan 8.150 nan 0.000 0.502 152 D N 1.692 122.092 120.400 0.001 0.000 2.485 152 D HA 0.287 4.927 4.640 0.000 0.000 0.221 152 D C 1.220 177.509 176.300 -0.018 0.000 1.112 152 D CA 0.335 54.344 54.000 0.015 0.000 0.911 152 D CB 0.301 41.112 40.800 0.018 0.000 1.019 152 D HN 0.383 nan 8.370 nan 0.000 0.516 153 S N 2.632 118.331 115.700 -0.002 0.000 2.537 153 S HA -0.121 4.349 4.470 0.000 0.000 0.240 153 S C 1.129 175.723 174.600 -0.010 0.000 0.981 153 S CA 0.407 58.601 58.200 -0.011 0.000 0.948 153 S CB -0.005 63.197 63.200 0.004 0.000 0.759 153 S HN 0.465 nan 8.310 nan 0.000 0.531 154 E N 1.062 121.259 120.200 -0.005 0.000 2.479 154 E HA 0.184 4.534 4.350 0.000 0.000 0.193 154 E C -0.111 176.482 176.600 -0.011 0.000 1.049 154 E CA 0.267 56.665 56.400 -0.004 0.000 0.870 154 E CB 0.393 30.096 29.700 0.005 0.000 0.944 154 E HN 0.446 nan 8.360 nan 0.000 0.492 155 T N 2.172 116.712 114.554 -0.023 0.000 2.907 155 T HA 0.403 4.753 4.350 0.000 0.000 0.292 155 T C -2.574 172.100 174.700 -0.043 0.000 1.043 155 T CA -1.352 60.729 62.100 -0.031 0.000 1.003 155 T CB 2.652 71.500 68.868 -0.035 0.000 1.084 155 T HN -0.063 nan 8.240 nan 0.000 0.483 156 P HA 0.272 nan 4.420 nan 0.000 0.284 156 P C -0.183 177.085 177.300 -0.053 0.000 1.258 156 P CA -0.473 62.603 63.100 -0.040 0.000 0.824 156 P CB 0.313 31.998 31.700 -0.026 0.000 1.038 157 T N -0.281 114.239 114.554 -0.056 0.000 2.946 157 T HA 0.186 4.536 4.350 0.000 0.000 0.311 157 T C 0.689 175.376 174.700 -0.021 0.000 1.063 157 T CA -0.335 61.729 62.100 -0.060 0.000 1.139 157 T CB -0.279 68.558 68.868 -0.053 0.000 0.994 157 T HN 0.211 nan 8.240 nan 0.000 0.547 158 I N 2.909 123.480 120.570 0.002 0.000 2.371 158 I HA 0.171 4.341 4.170 0.000 0.000 0.290 158 I C 0.529 176.715 176.117 0.115 0.000 1.028 158 I CA -0.662 60.660 61.300 0.037 0.000 1.345 158 I CB 0.911 38.921 38.000 0.017 0.000 1.407 158 I HN 0.532 nan 8.210 nan 0.000 0.501 159 Q N 6.868 126.717 119.800 0.081 0.000 2.307 159 Q HA 0.390 4.730 4.340 0.000 0.000 0.262 159 Q C -0.601 175.467 176.000 0.114 0.000 0.961 159 Q CA -0.383 55.487 55.803 0.110 0.000 0.882 159 Q CB 2.174 30.948 28.738 0.060 0.000 1.264 159 Q HN 0.517 nan 8.270 nan 0.000 0.446 160 K N 0.851 121.369 120.400 0.198 0.000 3.309 160 K HA 0.280 4.600 4.320 0.000 0.000 0.187 160 K C -0.309 176.414 176.600 0.206 0.000 1.085 160 K CA -0.268 56.120 56.287 0.168 0.000 0.867 160 K CB 1.053 33.638 32.500 0.143 0.000 0.846 160 K HN 0.930 nan 8.250 nan 0.000 0.522 161 G N 1.005 109.884 108.800 0.131 0.000 3.106 161 G HA2 -0.285 3.675 3.960 0.000 0.000 0.352 161 G HA3 -0.285 3.675 3.960 0.000 0.000 0.352 161 G C 0.377 175.317 174.900 0.066 0.000 0.563 161 G CA 0.413 45.563 45.100 0.085 0.000 0.945 161 G HN 0.369 nan 8.290 nan 0.000 0.470 162 S N 0.208 115.883 115.700 -0.041 0.000 1.811 162 S HA -0.260 4.210 4.470 0.000 0.000 0.234 162 S C 0.794 175.196 174.600 -0.330 0.000 0.947 162 S CA 2.066 60.124 58.200 -0.236 0.000 1.485 162 S CB -1.251 61.719 63.200 -0.383 0.000 1.892 162 S HN 1.357 nan 8.310 nan 0.000 0.542 163 Y N 0.991 121.320 120.300 0.047 0.000 2.528 163 Y HA 0.643 5.193 4.550 0.000 0.000 0.335 163 Y C 0.515 176.429 175.900 0.024 0.000 1.093 163 Y CA -0.615 57.480 58.100 -0.010 0.000 1.134 163 Y CB 1.731 40.188 38.460 -0.005 0.000 1.253 163 Y HN -0.003 nan 8.280 nan 0.000 0.478 164 T N 2.902 117.490 114.554 0.056 0.000 2.879 164 T HA 0.495 4.845 4.350 0.000 0.000 0.290 164 T C -1.298 173.313 174.700 -0.148 0.000 0.993 164 T CA -0.684 61.445 62.100 0.049 0.000 0.975 164 T CB 0.265 69.139 68.868 0.010 0.000 0.981 164 T HN 0.205 nan 8.240 nan 0.000 0.439 165 F N 1.593 121.519 119.950 -0.041 0.000 2.450 165 F HA 0.566 5.093 4.527 0.000 0.000 0.332 165 F C 0.324 175.974 175.800 -0.250 0.000 1.093 165 F CA -1.160 56.772 58.000 -0.114 0.000 1.003 165 F CB 1.192 40.139 39.000 -0.087 0.000 1.151 165 F HN 0.187 nan 8.300 nan 0.000 0.474 166 V N 4.727 124.458 119.914 -0.304 0.000 2.583 166 V HA 0.244 4.364 4.120 0.000 0.000 0.287 166 V C -1.994 173.577 176.094 -0.871 0.000 1.051 166 V CA -1.613 60.276 62.300 -0.684 0.000 1.010 166 V CB 0.953 32.069 31.823 -1.178 0.000 0.988 166 V HN 0.489 nan 8.190 nan 0.000 0.478 167 P HA 0.136 nan 4.420 nan 0.000 0.279 167 P C -0.917 176.147 177.300 -0.394 0.000 1.318 167 P CA -0.346 62.530 63.100 -0.374 0.000 0.819 167 P CB 0.251 31.836 31.700 -0.192 0.000 0.927 168 W N 4.070 125.394 121.300 0.040 0.000 2.303 168 W HA 0.462 5.122 4.660 -0.000 0.000 0.334 168 W C 0.102 176.642 176.519 0.035 0.000 1.197 168 W CA -0.788 56.586 57.345 0.048 0.000 1.262 168 W CB 0.837 30.341 29.460 0.074 0.000 1.153 168 W HN 0.203 nan 8.180 nan 0.000 0.596 169 L N 3.737 125.174 121.223 0.357 0.000 2.410 169 L HA 0.470 4.810 4.340 0.000 0.000 0.270 169 L C -0.979 175.994 176.870 0.173 0.000 0.983 169 L CA -1.086 53.873 54.840 0.200 0.000 0.822 169 L CB 1.321 43.473 42.059 0.154 0.000 1.285 169 L HN 0.365 nan 8.230 nan 0.000 0.409 170 L N 3.337 124.622 121.223 0.103 0.000 2.534 170 L HA 0.189 4.529 4.340 0.000 0.000 0.271 170 L C 1.205 178.115 176.870 0.067 0.000 1.178 170 L CA 1.032 55.900 54.840 0.047 0.000 0.907 170 L CB 1.011 43.081 42.059 0.019 0.000 1.164 170 L HN 0.899 nan 8.230 nan 0.000 0.482 171 S N 5.140 120.871 115.700 0.051 0.000 2.371 171 S HA 0.204 4.674 4.470 0.000 0.000 0.221 171 S C 0.029 174.772 174.600 0.239 0.000 1.036 171 S CA 0.678 58.961 58.200 0.138 0.000 0.965 171 S CB -0.060 63.236 63.200 0.160 0.000 0.845 171 S HN 0.691 nan 8.310 nan 0.000 0.475 172 F N -0.214 119.743 119.950 0.012 0.000 2.740 172 F HA 0.587 5.114 4.527 0.000 0.000 0.312 172 F C -1.418 174.383 175.800 0.002 0.000 1.121 172 F CA -1.198 56.807 58.000 0.009 0.000 0.977 172 F CB 0.820 39.826 39.000 0.010 0.000 1.265 172 F HN -0.058 nan 8.300 nan 0.000 0.443 173 K N 3.940 124.370 120.400 0.049 0.000 2.507 173 K HA 0.588 4.908 4.320 0.000 0.000 0.252 173 K C -1.722 174.968 176.600 0.150 0.000 0.943 173 K CA -0.761 55.488 56.287 -0.063 0.000 0.808 173 K CB 1.989 34.459 32.500 -0.050 0.000 1.142 173 K HN 1.023 nan 8.250 nan 0.000 0.426 174 R N 3.049 123.650 120.500 0.168 0.000 2.534 174 R HA 0.508 4.848 4.340 0.000 0.000 0.301 174 R C -0.359 176.008 176.300 0.112 0.000 0.961 174 R CA 0.475 56.697 56.100 0.203 0.000 0.871 174 R CB 1.511 32.004 30.300 0.322 0.000 1.170 174 R HN 0.960 nan 8.270 nan 0.000 0.446 175 G N 1.432 110.281 108.800 0.082 0.000 2.615 175 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 175 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 175 G C 0.052 174.979 174.900 0.044 0.000 1.339 175 G CA 0.015 45.150 45.100 0.059 0.000 0.884 175 G HN 0.757 nan 8.290 nan 0.000 0.559 176 S N -1.628 114.096 115.700 0.041 0.000 2.666 176 S HA 0.596 5.066 4.470 0.000 0.000 0.239 176 S C 1.996 176.620 174.600 0.040 0.000 1.031 176 S CA 1.090 59.309 58.200 0.032 0.000 1.015 176 S CB 0.893 64.109 63.200 0.027 0.000 0.981 176 S HN 2.112 nan 8.310 nan 0.000 0.547 177 A N 1.491 124.351 122.820 0.067 0.000 2.016 177 A HA 0.486 4.806 4.320 0.000 0.000 0.217 177 A C 0.725 178.366 177.584 0.094 0.000 1.162 177 A CA 0.543 52.648 52.037 0.113 0.000 0.662 177 A CB -0.236 18.876 19.000 0.187 0.000 0.812 177 A HN 0.543 nan 8.150 nan 0.000 0.450 178 L N -0.883 120.367 121.223 0.045 0.000 2.354 178 L HA 0.626 4.966 4.340 0.000 0.000 0.269 178 L C -0.464 176.366 176.870 -0.068 0.000 1.005 178 L CA -0.528 54.288 54.840 -0.040 0.000 0.819 178 L CB 2.151 44.170 42.059 -0.066 0.000 1.311 178 L HN 0.200 nan 8.230 nan 0.000 0.423 179 E N 0.625 120.767 120.200 -0.097 0.000 2.408 179 E HA 0.274 4.624 4.350 0.000 0.000 0.275 179 E C -1.606 174.933 176.600 -0.101 0.000 0.935 179 E CA -0.770 55.581 56.400 -0.083 0.000 0.775 179 E CB 2.952 32.619 29.700 -0.055 0.000 1.277 179 E HN 0.459 nan 8.360 nan 0.000 0.455 180 E N 2.251 122.405 120.200 -0.078 0.000 2.197 180 E HA 0.239 4.589 4.350 0.000 0.000 0.281 180 E C -1.270 175.310 176.600 -0.033 0.000 0.995 180 E CA -0.333 56.030 56.400 -0.063 0.000 0.808 180 E CB 1.185 30.860 29.700 -0.041 0.000 1.093 180 E HN 0.286 nan 8.360 nan 0.000 0.394 181 K N 4.341 124.728 120.400 -0.022 0.000 2.637 181 K HA 0.100 4.420 4.320 0.000 0.000 0.248 181 K C -1.072 175.529 176.600 0.002 0.000 0.971 181 K CA -0.270 56.008 56.287 -0.014 0.000 0.858 181 K CB 0.745 33.228 32.500 -0.029 0.000 1.170 181 K HN 0.662 nan 8.250 nan 0.000 0.443 182 E N 3.225 123.429 120.200 0.007 0.000 2.228 182 E HA -0.350 4.000 4.350 0.000 0.000 0.213 182 E C -0.463 176.157 176.600 0.034 0.000 1.282 182 E CA 0.716 57.119 56.400 0.006 0.000 0.707 182 E CB -1.105 28.584 29.700 -0.019 0.000 1.150 182 E HN 0.900 nan 8.360 nan 0.000 0.362 183 N N -0.648 118.104 118.700 0.088 0.000 2.741 183 N HA -0.208 4.532 4.740 0.000 0.000 0.251 183 N C -0.729 174.944 175.510 0.270 0.000 1.112 183 N CA 1.783 54.954 53.050 0.202 0.000 0.750 183 N CB -0.172 38.403 38.487 0.147 0.000 1.119 183 N HN 0.355 nan 8.380 nan 0.000 0.561 184 K N 0.066 120.552 120.400 0.143 0.000 2.480 184 K HA 0.565 4.885 4.320 0.000 0.000 0.258 184 K C -0.271 176.335 176.600 0.009 0.000 0.990 184 K CA -0.684 55.677 56.287 0.123 0.000 0.857 184 K CB 1.697 34.238 32.500 0.068 0.000 1.384 184 K HN -0.005 nan 8.250 nan 0.000 0.446 185 I N 2.643 123.181 120.570 -0.053 0.000 2.315 185 I HA 0.178 4.348 4.170 0.000 0.000 0.291 185 I C -0.751 175.267 176.117 -0.164 0.000 1.006 185 I CA -0.828 60.356 61.300 -0.193 0.000 1.265 185 I CB 0.919 38.682 38.000 -0.395 0.000 1.387 185 I HN 0.254 nan 8.210 nan 0.000 0.475 186 L N 8.568 129.702 121.223 -0.149 0.000 2.282 186 L HA 0.459 4.799 4.340 0.000 0.000 0.288 186 L C -0.402 176.370 176.870 -0.163 0.000 1.033 186 L CA -0.276 54.483 54.840 -0.134 0.000 0.807 186 L CB 1.536 43.541 42.059 -0.091 0.000 1.209 186 L HN 0.263 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 0.334 4.454 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 -0.397 61.782 62.300 -0.202 0.000 0.997 187 V CB 0.999 32.652 31.823 -0.283 0.000 0.987 187 V HN 0.772 nan 8.190 nan 0.000 0.477 188 K N 2.819 123.198 120.400 -0.035 0.000 2.402 188 K HA 0.376 4.697 4.320 0.000 0.000 0.204 188 K C -0.008 176.609 176.600 0.029 0.000 1.056 188 K CA 0.097 56.380 56.287 -0.008 0.000 1.069 188 K CB 1.181 33.680 32.500 -0.002 0.000 0.888 188 K HN 0.700 nan 8.250 nan 0.000 0.546 189 E N 0.913 121.160 120.200 0.079 0.000 2.287 189 E HA 0.173 4.523 4.350 0.000 0.000 0.274 189 E C -1.237 175.455 176.600 0.154 0.000 0.896 189 E CA -0.241 56.218 56.400 0.098 0.000 0.788 189 E CB 1.882 31.644 29.700 0.102 0.000 1.244 189 E HN -0.142 nan 8.360 nan 0.000 0.408 190 T N 1.551 116.154 114.554 0.083 0.000 2.946 190 T HA 0.454 4.804 4.350 0.000 0.000 0.311 190 T C 0.343 175.090 174.700 0.079 0.000 1.063 190 T CA 0.522 62.669 62.100 0.078 0.000 1.139 190 T CB 0.793 69.671 68.868 0.016 0.000 0.994 190 T HN 0.718 nan 8.240 nan 0.000 0.547 191 G N 1.134 109.989 108.800 0.091 0.000 2.317 191 G HA2 0.369 4.329 3.960 0.000 0.000 0.293 191 G HA3 0.369 4.329 3.960 0.000 0.000 0.293 191 G C -2.243 172.579 174.900 -0.130 0.000 1.287 191 G CA -0.993 44.050 45.100 -0.095 0.000 0.850 191 G HN 0.487 nan 8.290 nan 0.000 0.515 192 Y N -0.143 120.105 120.300 -0.087 0.000 2.326 192 Y HA 0.733 5.283 4.550 -0.000 0.000 0.337 192 Y C -0.108 175.713 175.900 -0.131 0.000 1.023 192 Y CA -0.249 57.869 58.100 0.029 0.000 1.143 192 Y CB 1.312 39.786 38.460 0.023 0.000 1.183 192 Y HN 0.372 nan 8.280 nan 0.000 0.485 193 F N 2.780 122.878 119.950 0.247 0.000 2.579 193 F HA 0.427 4.954 4.527 -0.000 0.000 0.324 193 F C -0.855 175.114 175.800 0.282 0.000 1.058 193 F CA -1.511 56.616 58.000 0.212 0.000 0.944 193 F CB 1.319 40.386 39.000 0.111 0.000 1.245 193 F HN 0.257 nan 8.300 nan 0.000 0.477 194 F N 4.030 124.172 119.950 0.320 0.000 2.361 194 F HA 0.669 5.196 4.527 -0.000 0.000 0.364 194 F C -0.895 175.068 175.800 0.272 0.000 1.117 194 F CA -1.023 57.124 58.000 0.245 0.000 1.071 194 F CB 0.198 39.307 39.000 0.181 0.000 1.188 194 F HN 0.238 nan 8.300 nan 0.000 0.464 195 I N 7.541 127.943 120.570 -0.281 0.000 2.460 195 I HA 0.386 4.556 4.170 0.000 0.000 0.298 195 I C -1.102 174.719 176.117 -0.493 0.000 0.989 195 I CA -1.070 60.068 61.300 -0.271 0.000 1.173 195 I CB 1.465 39.460 38.000 -0.008 0.000 1.338 195 I HN 0.602 nan 8.210 nan 0.000 0.456 196 Y N 2.648 122.709 120.300 -0.398 0.000 2.544 196 Y HA 0.911 5.460 4.550 -0.000 0.000 0.342 196 Y C -0.553 175.266 175.900 -0.135 0.000 1.062 196 Y CA -1.187 56.668 58.100 -0.408 0.000 1.023 196 Y CB 1.800 40.067 38.460 -0.322 0.000 1.308 196 Y HN 0.628 nan 8.280 nan 0.000 0.457 197 G N 1.830 110.503 108.800 -0.212 0.000 2.766 197 G HA2 0.490 4.450 3.960 0.000 0.000 0.297 197 G HA3 0.490 4.450 3.960 0.000 0.000 0.297 197 G C -2.573 172.122 174.900 -0.342 0.000 1.431 197 G CA -0.953 44.035 45.100 -0.187 0.000 1.042 197 G HN 0.892 nan 8.290 nan 0.000 0.542 198 Q N 0.775 120.241 119.800 -0.557 0.000 2.359 198 Q HA 0.739 5.079 4.340 0.000 0.000 0.274 198 Q C -1.766 173.942 176.000 -0.488 0.000 1.074 198 Q CA -0.728 54.797 55.803 -0.465 0.000 0.810 198 Q CB 2.926 31.345 28.738 -0.531 0.000 1.342 198 Q HN 0.481 nan 8.270 nan 0.000 0.427 199 V N 3.332 123.065 119.914 -0.302 0.000 2.789 199 V HA 0.452 4.572 4.120 0.000 0.000 0.311 199 V C -1.224 174.661 176.094 -0.349 0.000 1.073 199 V CA -0.911 61.146 62.300 -0.405 0.000 0.921 199 V CB 1.878 33.321 31.823 -0.633 0.000 1.009 199 V HN 0.774 nan 8.190 nan 0.000 0.426 200 L N 4.854 125.863 121.223 -0.357 0.000 2.262 200 L HA 0.578 4.918 4.340 0.000 0.000 0.288 200 L C -1.094 175.583 176.870 -0.321 0.000 1.035 200 L CA -0.068 54.651 54.840 -0.203 0.000 0.820 200 L CB 0.371 42.385 42.059 -0.076 0.000 1.204 200 L HN 0.540 nan 8.230 nan 0.000 0.424 201 Y N 2.535 122.840 120.300 0.009 0.000 2.313 201 Y HA 0.427 4.978 4.550 0.000 0.000 0.332 201 Y C 1.359 177.258 175.900 -0.001 0.000 1.071 201 Y CA -0.013 58.086 58.100 -0.002 0.000 1.169 201 Y CB 1.507 39.964 38.460 -0.005 0.000 1.192 201 Y HN 0.673 nan 8.280 nan 0.000 0.487 202 T N -2.363 112.263 114.554 0.120 0.000 3.288 202 T HA 0.124 4.474 4.350 0.000 0.000 0.293 202 T C -0.360 174.383 174.700 0.072 0.000 1.008 202 T CA -0.548 61.596 62.100 0.073 0.000 0.929 202 T CB -0.149 68.738 68.868 0.033 0.000 1.152 202 T HN 0.516 nan 8.240 nan 0.000 0.517 203 D N 1.268 121.731 120.400 0.105 0.000 2.255 203 D HA 0.307 4.947 4.640 0.000 0.000 0.249 203 D C 0.732 177.060 176.300 0.046 0.000 1.078 203 D CA -0.376 53.667 54.000 0.072 0.000 0.896 203 D CB 1.996 42.849 40.800 0.088 0.000 1.194 203 D HN 0.030 nan 8.370 nan 0.000 0.429 204 K N 0.672 121.093 120.400 0.036 0.000 2.366 204 K HA 0.043 4.363 4.320 0.000 0.000 0.198 204 K C 0.341 176.964 176.600 0.038 0.000 1.044 204 K CA 0.249 56.556 56.287 0.033 0.000 0.973 204 K CB -0.044 32.475 32.500 0.031 0.000 0.767 204 K HN 0.353 nan 8.250 nan 0.000 0.475 205 T N 1.053 115.628 114.554 0.034 0.000 2.934 205 T HA -0.133 4.217 4.350 0.000 0.000 0.321 205 T C 0.922 175.654 174.700 0.052 0.000 1.080 205 T CA 0.624 62.760 62.100 0.060 0.000 1.132 205 T CB 0.153 69.033 68.868 0.020 0.000 1.039 205 T HN 0.403 nan 8.240 nan 0.000 0.543 206 Y N 1.374 121.651 120.300 -0.037 0.000 2.298 206 Y HA 0.173 4.723 4.550 0.000 0.000 0.287 206 Y C 0.636 176.503 175.900 -0.055 0.000 1.164 206 Y CA 0.509 58.586 58.100 -0.039 0.000 1.229 206 Y CB 0.076 38.515 38.460 -0.034 0.000 0.977 206 Y HN 0.608 nan 8.280 nan 0.000 0.538 207 A N 1.411 123.696 122.820 -0.891 0.000 2.465 207 A HA 0.646 4.966 4.320 0.000 0.000 0.292 207 A C -0.940 176.311 177.584 -0.556 0.000 1.041 207 A CA -0.922 50.636 52.037 -0.798 0.000 0.718 207 A CB 1.053 19.363 19.000 -1.150 0.000 1.266 207 A HN 0.198 nan 8.150 nan 0.000 0.403 208 M N 0.942 120.243 119.600 -0.498 0.000 2.777 208 M HA 0.896 5.377 4.480 0.000 0.000 0.307 208 M C 0.499 176.321 176.300 -0.797 0.000 1.228 208 M CA -0.077 54.823 55.300 -0.666 0.000 0.871 208 M CB 1.680 33.773 32.600 -0.846 0.000 1.721 208 M HN 1.633 nan 8.290 nan 0.000 0.487 209 G N 0.163 108.388 108.800 -0.959 0.000 2.337 209 G HA2 0.447 4.407 3.960 0.000 0.000 0.298 209 G HA3 0.447 4.407 3.960 0.000 0.000 0.298 209 G C -2.001 172.845 174.900 -0.091 0.000 1.335 209 G CA -0.788 44.001 45.100 -0.518 0.000 0.875 209 G HN 1.092 nan 8.290 nan 0.000 0.579 210 H N -2.103 116.973 119.070 0.008 0.000 2.960 210 H HA 0.838 5.394 4.556 0.000 0.000 0.338 210 H C -0.947 174.362 175.328 -0.032 0.000 1.261 210 H CA -1.302 54.751 56.048 0.009 0.000 1.136 210 H CB 1.567 31.353 29.762 0.040 0.000 1.875 210 H HN 0.558 nan 8.280 nan 0.000 0.550 211 L N 1.421 122.680 121.223 0.060 0.000 2.362 211 L HA 0.479 4.819 4.340 0.000 0.000 0.275 211 L C -0.749 176.126 176.870 0.008 0.000 0.998 211 L CA -0.848 53.995 54.840 0.005 0.000 0.820 211 L CB 2.095 44.139 42.059 -0.025 0.000 1.270 211 L HN 0.525 nan 8.230 nan 0.000 0.415 212 I N 3.217 123.817 120.570 0.050 0.000 2.306 212 I HA 0.260 4.430 4.170 0.000 0.000 0.288 212 I C -0.154 175.974 176.117 0.019 0.000 1.036 212 I CA -0.145 61.187 61.300 0.054 0.000 1.221 212 I CB 1.006 39.147 38.000 0.235 0.000 1.385 212 I HN 0.651 nan 8.210 nan 0.000 0.472 213 Q N 5.881 125.676 119.800 -0.009 0.000 2.248 213 Q HA 0.598 4.938 4.340 0.000 0.000 0.263 213 Q C -0.442 175.550 176.000 -0.013 0.000 1.007 213 Q CA -0.981 54.803 55.803 -0.032 0.000 0.877 213 Q CB 2.789 31.497 28.738 -0.050 0.000 1.315 213 Q HN 0.475 nan 8.270 nan 0.000 0.454 214 R N 1.124 121.598 120.500 -0.043 0.000 2.480 214 R HA 0.311 4.651 4.340 0.000 0.000 0.306 214 R C -1.180 175.093 176.300 -0.045 0.000 0.958 214 R CA -0.559 55.513 56.100 -0.047 0.000 0.861 214 R CB 0.918 31.178 30.300 -0.066 0.000 1.171 214 R HN 0.485 nan 8.270 nan 0.000 0.445 215 K N 4.427 124.800 120.400 -0.046 0.000 2.300 215 K HA 0.197 4.517 4.320 0.000 0.000 0.264 215 K C -0.611 175.955 176.600 -0.057 0.000 1.083 215 K CA -0.470 55.790 56.287 -0.045 0.000 0.958 215 K CB 1.377 33.852 32.500 -0.042 0.000 1.318 215 K HN 0.388 nan 8.250 nan 0.000 0.448 216 K N 1.170 121.541 120.400 -0.048 0.000 2.489 216 K HA -0.057 4.263 4.320 0.000 0.000 0.278 216 K C 1.029 177.591 176.600 -0.063 0.000 1.000 216 K CA -0.187 56.071 56.287 -0.050 0.000 1.012 216 K CB 1.010 33.503 32.500 -0.011 0.000 0.903 216 K HN 0.248 nan 8.250 nan 0.000 0.485 217 V N 3.699 123.547 119.914 -0.110 0.000 2.878 217 V HA -0.060 4.060 4.120 0.000 0.000 0.250 217 V C 0.074 176.157 176.094 -0.018 0.000 1.075 217 V CA 0.935 63.165 62.300 -0.116 0.000 1.096 217 V CB -0.194 31.496 31.823 -0.222 0.000 0.724 217 V HN 0.653 nan 8.190 nan 0.000 0.467 218 H N -0.505 118.510 119.070 -0.093 0.000 2.504 218 H HA 0.624 5.180 4.556 0.000 0.000 0.322 218 H C -1.004 174.190 175.328 -0.224 0.000 1.055 218 H CA -0.772 55.167 56.048 -0.182 0.000 1.231 218 H CB 1.707 31.423 29.762 -0.077 0.000 1.417 218 H HN 0.168 nan 8.280 nan 0.000 0.472 219 V N 4.911 124.649 119.914 -0.294 0.000 2.638 219 V HA 0.306 4.426 4.120 0.000 0.000 0.306 219 V C -0.839 174.954 176.094 -0.500 0.000 1.052 219 V CA -0.819 61.337 62.300 -0.240 0.000 0.885 219 V CB 1.426 33.181 31.823 -0.115 0.000 0.999 219 V HN 0.548 nan 8.190 nan 0.000 0.424 220 F N 1.924 121.880 119.950 0.010 0.000 2.508 220 F HA 0.779 5.306 4.527 0.000 0.000 0.325 220 F C 1.186 176.986 175.800 -0.000 0.000 1.090 220 F CA 0.416 58.415 58.000 -0.002 0.000 0.945 220 F CB 1.829 40.826 39.000 -0.005 0.000 1.156 220 F HN 0.841 nan 8.300 nan 0.000 0.463 221 G N 2.331 111.232 108.800 0.167 0.000 2.661 221 G HA2 -0.394 3.566 3.960 0.000 0.000 0.327 221 G HA3 -0.394 3.566 3.960 0.000 0.000 0.327 221 G C 0.546 175.485 174.900 0.064 0.000 1.320 221 G CA 0.787 45.946 45.100 0.098 0.000 0.997 221 G HN 0.895 nan 8.290 nan 0.000 0.543 222 D N 1.599 122.033 120.400 0.057 0.000 2.352 222 D HA 0.161 4.801 4.640 0.000 0.000 0.236 222 D C 0.713 177.040 176.300 0.043 0.000 1.148 222 D CA 0.478 54.502 54.000 0.040 0.000 0.844 222 D CB -0.305 40.513 40.800 0.031 0.000 0.933 222 D HN 0.671 nan 8.370 nan 0.000 0.507 223 E N 0.170 120.408 120.200 0.063 0.000 2.418 223 E HA 0.188 4.538 4.350 0.000 0.000 0.261 223 E C -0.091 176.530 176.600 0.036 0.000 1.070 223 E CA -0.243 56.195 56.400 0.063 0.000 0.931 223 E CB 1.098 30.861 29.700 0.104 0.000 0.954 223 E HN 0.266 nan 8.360 nan 0.000 0.439 224 L N 1.959 123.199 121.223 0.029 0.000 2.289 224 L HA 0.069 4.409 4.340 0.000 0.000 0.285 224 L C 1.447 178.322 176.870 0.009 0.000 1.049 224 L CA -0.184 54.665 54.840 0.015 0.000 0.804 224 L CB 1.425 43.491 42.059 0.012 0.000 1.195 224 L HN 0.613 nan 8.230 nan 0.000 0.428 225 S N 2.679 118.378 115.700 -0.001 0.000 2.453 225 S HA -0.007 4.463 4.470 0.000 0.000 0.231 225 S C 0.295 174.886 174.600 -0.016 0.000 1.005 225 S CA 0.142 58.336 58.200 -0.011 0.000 0.949 225 S CB -0.055 63.133 63.200 -0.019 0.000 0.774 225 S HN 0.394 nan 8.310 nan 0.000 0.510 226 L N 2.200 123.414 121.223 -0.015 0.000 2.298 226 L HA 0.632 4.972 4.340 0.000 0.000 0.284 226 L C -1.155 175.700 176.870 -0.026 0.000 1.013 226 L CA -0.563 54.263 54.840 -0.024 0.000 0.824 226 L CB 1.806 43.850 42.059 -0.025 0.000 1.221 226 L HN 0.015 nan 8.230 nan 0.000 0.418 227 V N 3.411 123.302 119.914 -0.039 0.000 2.555 227 V HA 0.480 4.600 4.120 0.000 0.000 0.302 227 V C -0.004 176.044 176.094 -0.077 0.000 1.038 227 V CA -0.606 61.663 62.300 -0.052 0.000 0.887 227 V CB 2.085 33.875 31.823 -0.055 0.000 0.991 227 V HN 0.762 nan 8.190 nan 0.000 0.434 228 T N 6.247 120.751 114.554 -0.083 0.000 2.727 228 T HA 0.384 4.734 4.350 0.000 0.000 0.298 228 T C 1.202 175.783 174.700 -0.197 0.000 0.942 228 T CA -0.177 61.861 62.100 -0.104 0.000 0.997 228 T CB 0.727 69.555 68.868 -0.066 0.000 0.917 228 T HN 0.419 nan 8.240 nan 0.000 0.487 229 L N 2.349 123.385 121.223 -0.312 0.000 2.049 229 L HA 0.258 4.598 4.340 0.000 0.000 0.203 229 L C -0.113 176.137 176.870 -1.034 0.000 1.074 229 L CA 1.157 55.549 54.840 -0.747 0.000 0.749 229 L CB 0.022 41.529 42.059 -0.920 0.000 0.907 229 L HN 0.530 nan 8.230 nan 0.000 0.439 230 F N -1.037 118.905 119.950 -0.013 0.000 2.601 230 F HA 0.506 5.033 4.527 0.000 0.000 0.309 230 F C -0.247 175.519 175.800 -0.057 0.000 1.089 230 F CA -1.027 56.957 58.000 -0.026 0.000 0.940 230 F CB 1.476 40.460 39.000 -0.028 0.000 1.273 230 F HN -0.145 nan 8.300 nan 0.000 0.450 231 R N 0.890 121.448 120.500 0.097 0.000 2.574 231 R HA 0.803 5.143 4.340 0.000 0.000 0.288 231 R C -2.003 174.228 176.300 -0.115 0.000 1.004 231 R CA -0.517 55.555 56.100 -0.047 0.000 0.895 231 R CB 1.411 31.677 30.300 -0.056 0.000 1.191 231 R HN 0.803 nan 8.270 nan 0.000 0.444 232 c N 4.693 123.104 118.600 -0.315 0.000 2.358 232 c HA 0.790 5.360 4.570 0.000 0.000 0.342 232 c C -0.103 173.809 174.090 -0.296 0.000 1.234 232 c CA -0.508 55.632 56.329 -0.315 0.000 1.969 232 c CB 0.353 42.551 42.510 -0.520 0.000 2.346 232 c HN 0.908 nan 8.230 nan 0.000 0.525 233 I N 5.022 125.478 120.570 -0.189 0.000 2.680 233 I HA 0.406 4.576 4.170 0.000 0.000 0.291 233 I C -1.749 174.267 176.117 -0.168 0.000 1.244 233 I CA -0.144 61.028 61.300 -0.213 0.000 1.042 233 I CB 1.764 39.651 38.000 -0.189 0.000 1.277 233 I HN 0.576 nan 8.210 nan 0.000 0.423 234 Q N 5.583 125.250 119.800 -0.221 0.000 2.347 234 Q HA 0.440 4.780 4.340 0.000 0.000 0.271 234 Q C -1.280 174.605 176.000 -0.192 0.000 1.064 234 Q CA -0.866 54.845 55.803 -0.155 0.000 0.800 234 Q CB 2.656 31.341 28.738 -0.089 0.000 1.304 234 Q HN 0.609 nan 8.270 nan 0.000 0.438 235 N N 2.263 120.885 118.700 -0.130 0.000 2.520 235 N HA 0.288 5.028 4.740 0.000 0.000 0.273 235 N C -0.327 175.135 175.510 -0.079 0.000 1.155 235 N CA 0.201 53.178 53.050 -0.122 0.000 0.967 235 N CB 0.709 39.164 38.487 -0.053 0.000 1.092 235 N HN 0.392 nan 8.380 nan 0.000 0.457 236 M N 2.379 121.934 119.600 -0.075 0.000 2.578 236 M HA 0.506 4.986 4.480 0.000 0.000 0.321 236 M C -1.973 174.331 176.300 0.007 0.000 1.182 236 M CA -1.995 53.288 55.300 -0.028 0.000 0.965 236 M CB 1.064 33.644 32.600 -0.034 0.000 1.694 236 M HN 0.301 nan 8.290 nan 0.000 0.461 237 P HA 0.370 nan 4.420 nan 0.000 0.297 237 P C -0.420 176.897 177.300 0.028 0.000 1.307 237 P CA -0.241 62.873 63.100 0.024 0.000 0.773 237 P CB 1.328 33.042 31.700 0.022 0.000 1.265 238 E N -1.222 118.994 120.200 0.026 0.000 2.472 238 E HA 0.076 4.426 4.350 0.000 0.000 0.196 238 E C -0.168 176.445 176.600 0.022 0.000 1.033 238 E CA 0.421 56.836 56.400 0.026 0.000 0.886 238 E CB 0.247 29.960 29.700 0.023 0.000 0.944 238 E HN 0.514 nan 8.360 nan 0.000 0.492 239 T N -1.100 113.467 114.554 0.021 0.000 2.881 239 T HA 0.458 4.808 4.350 0.000 0.000 0.291 239 T C 0.060 174.772 174.700 0.021 0.000 0.990 239 T CA -0.828 61.284 62.100 0.019 0.000 0.976 239 T CB 1.154 70.032 68.868 0.016 0.000 0.970 239 T HN 0.100 nan 8.240 nan 0.000 0.438 240 L N 0.603 121.839 121.223 0.022 0.000 3.550 240 L HA -0.095 4.245 4.340 0.000 0.000 0.523 240 L C -2.439 174.448 176.870 0.029 0.000 1.312 240 L CA -0.598 54.256 54.840 0.023 0.000 0.864 240 L CB -1.506 40.566 42.059 0.021 0.000 1.592 240 L HN 0.517 nan 8.230 nan 0.000 0.859 241 P HA 0.232 nan 4.420 nan 0.000 0.271 241 P C -0.432 176.899 177.300 0.050 0.000 1.226 241 P CA 0.155 63.281 63.100 0.042 0.000 0.765 241 P CB 0.589 32.317 31.700 0.046 0.000 0.835 242 N N 2.198 120.931 118.700 0.055 0.000 2.751 242 N HA 0.208 4.948 4.740 0.000 0.000 0.234 242 N C -1.356 174.198 175.510 0.072 0.000 1.403 242 N CA -0.466 52.620 53.050 0.060 0.000 0.747 242 N CB 0.239 38.753 38.487 0.045 0.000 1.326 242 N HN 0.194 nan 8.380 nan 0.000 0.532 243 N N 0.495 119.259 118.700 0.107 0.000 2.354 243 N HA 0.369 5.109 4.740 0.000 0.000 0.287 243 N C -0.661 174.955 175.510 0.178 0.000 1.016 243 N CA -0.364 52.759 53.050 0.121 0.000 0.871 243 N CB 1.730 40.279 38.487 0.104 0.000 1.299 243 N HN 0.416 nan 8.380 nan 0.000 0.482 244 S N 0.283 116.068 115.700 0.143 0.000 2.672 244 S HA 0.592 5.062 4.470 0.000 0.000 0.276 244 S C -0.200 174.525 174.600 0.209 0.000 1.207 244 S CA -0.568 57.721 58.200 0.149 0.000 1.002 244 S CB 1.454 64.721 63.200 0.112 0.000 0.998 244 S HN 0.551 nan 8.310 nan 0.000 0.542 245 c N 2.361 121.115 118.600 0.255 0.000 2.505 245 c HA 0.657 5.227 4.570 0.000 0.000 0.342 245 c C -1.438 172.851 174.090 0.330 0.000 1.121 245 c CA -0.575 55.931 56.329 0.294 0.000 1.306 245 c CB -0.118 42.625 42.510 0.388 0.000 1.897 245 c HN 0.907 nan 8.230 nan 0.000 0.446 246 Y N 3.702 124.081 120.300 0.132 0.000 2.429 246 Y HA 0.772 5.322 4.550 -0.000 0.000 0.342 246 Y C -0.157 175.801 175.900 0.098 0.000 1.004 246 Y CA -0.079 58.093 58.100 0.121 0.000 1.075 246 Y CB 1.753 40.281 38.460 0.114 0.000 1.214 246 Y HN 0.619 nan 8.280 nan 0.000 0.455 247 S N 3.524 119.064 115.700 -0.267 0.000 2.535 247 S HA 0.904 5.374 4.470 0.000 0.000 0.272 247 S C -1.827 172.477 174.600 -0.494 0.000 1.149 247 S CA 0.020 58.115 58.200 -0.175 0.000 0.888 247 S CB 0.806 63.965 63.200 -0.067 0.000 1.110 247 S HN 1.279 nan 8.310 nan 0.000 0.463 248 A N 2.158 124.718 122.820 -0.433 0.000 2.604 248 A HA 0.986 5.306 4.320 0.000 0.000 0.295 248 A C -0.131 176.935 177.584 -0.863 0.000 1.067 248 A CA -0.126 51.488 52.037 -0.705 0.000 0.683 248 A CB 1.163 19.884 19.000 -0.465 0.000 1.281 248 A HN 1.595 nan 8.150 nan 0.000 0.407 249 G N -0.468 107.567 108.800 -1.274 0.000 2.606 249 G HA2 0.588 4.548 3.960 0.000 0.000 0.300 249 G HA3 0.588 4.548 3.960 0.000 0.000 0.300 249 G C -1.541 173.323 174.900 -0.060 0.000 1.360 249 G CA -0.579 44.122 45.100 -0.665 0.000 0.783 249 G HN 0.783 nan 8.290 nan 0.000 0.484 250 I N 0.582 121.364 120.570 0.354 0.000 2.460 250 I HA 0.689 4.859 4.170 0.000 0.000 0.298 250 I C 0.359 176.756 176.117 0.468 0.000 0.989 250 I CA -0.708 60.845 61.300 0.421 0.000 1.173 250 I CB 1.916 40.123 38.000 0.345 0.000 1.338 250 I HN 0.753 nan 8.210 nan 0.000 0.456 251 A N 4.558 127.636 122.820 0.430 0.000 2.572 251 A HA 0.682 5.002 4.320 0.000 0.000 0.295 251 A C -1.216 176.576 177.584 0.347 0.000 1.072 251 A CA -0.757 51.476 52.037 0.328 0.000 0.691 251 A CB 1.829 20.954 19.000 0.209 0.000 1.291 251 A HN 0.595 nan 8.150 nan 0.000 0.404 252 K N 1.387 121.926 120.400 0.232 0.000 2.248 252 K HA 0.676 4.996 4.320 0.000 0.000 0.281 252 K C -1.407 175.212 176.600 0.033 0.000 1.054 252 K CA 0.071 56.385 56.287 0.044 0.000 0.903 252 K CB 0.185 32.634 32.500 -0.084 0.000 1.077 252 K HN 0.555 nan 8.250 nan 0.000 0.474 253 L N 2.928 124.194 121.223 0.072 0.000 2.346 253 L HA 0.504 4.844 4.340 0.000 0.000 0.274 253 L C -0.279 176.582 176.870 -0.014 0.000 1.007 253 L CA -1.183 53.645 54.840 -0.020 0.000 0.818 253 L CB 1.984 43.915 42.059 -0.213 0.000 1.284 253 L HN 0.654 nan 8.230 nan 0.000 0.424 254 E N 1.297 121.453 120.200 -0.073 0.000 2.214 254 E HA 0.131 4.481 4.350 0.000 0.000 0.274 254 E C -0.622 175.907 176.600 -0.118 0.000 0.977 254 E CA -0.558 55.791 56.400 -0.085 0.000 0.827 254 E CB 1.376 30.999 29.700 -0.129 0.000 1.130 254 E HN 0.445 nan 8.360 nan 0.000 0.394 255 E N 2.240 122.388 120.200 -0.087 0.000 2.498 255 E HA 0.091 4.441 4.350 0.000 0.000 0.252 255 E C 0.239 176.755 176.600 -0.141 0.000 1.025 255 E CA 1.111 57.462 56.400 -0.082 0.000 0.938 255 E CB -0.310 29.366 29.700 -0.039 0.000 0.947 255 E HN 0.782 nan 8.360 nan 0.000 0.478 256 G N 4.277 112.998 108.800 -0.131 0.000 2.284 256 G HA2 -0.181 3.779 3.960 0.000 0.000 0.201 256 G HA3 -0.181 3.779 3.960 0.000 0.000 0.201 256 G C -0.122 174.693 174.900 -0.142 0.000 0.998 256 G CA -0.092 44.926 45.100 -0.136 0.000 0.651 256 G HN 0.607 nan 8.290 nan 0.000 0.489 257 D N 1.375 121.680 120.400 -0.159 0.000 2.357 257 D HA 0.521 5.161 4.640 0.000 0.000 0.242 257 D C 0.489 176.707 176.300 -0.136 0.000 1.153 257 D CA 0.467 54.381 54.000 -0.144 0.000 0.918 257 D CB 0.798 41.508 40.800 -0.152 0.000 1.181 257 D HN 0.540 nan 8.370 nan 0.000 0.435 258 E N 0.190 120.326 120.200 -0.106 0.000 2.266 258 E HA 0.473 4.823 4.350 0.000 0.000 0.268 258 E C -0.666 175.897 176.600 -0.061 0.000 0.879 258 E CA -0.686 55.661 56.400 -0.088 0.000 0.762 258 E CB 2.077 31.744 29.700 -0.056 0.000 1.199 258 E HN 0.180 nan 8.360 nan 0.000 0.422 259 L N 2.772 123.967 121.223 -0.047 0.000 2.317 259 L HA 0.437 4.777 4.340 0.000 0.000 0.281 259 L C -0.307 176.683 176.870 0.199 0.000 1.024 259 L CA -0.634 54.236 54.840 0.050 0.000 0.810 259 L CB 1.381 43.438 42.059 -0.004 0.000 1.240 259 L HN 0.555 nan 8.230 nan 0.000 0.427 260 Q N 3.196 123.119 119.800 0.206 0.000 2.379 260 Q HA 0.643 4.983 4.340 0.000 0.000 0.278 260 Q C -1.568 174.389 176.000 -0.071 0.000 1.068 260 Q CA -0.883 55.029 55.803 0.183 0.000 0.816 260 Q CB 3.021 31.875 28.738 0.192 0.000 1.387 260 Q HN 0.601 nan 8.270 nan 0.000 0.413 261 L N 1.879 122.936 121.223 -0.277 0.000 2.298 261 L HA 0.875 5.215 4.340 0.000 0.000 0.284 261 L C -1.381 175.335 176.870 -0.256 0.000 1.013 261 L CA -0.523 54.052 54.840 -0.440 0.000 0.824 261 L CB 1.258 42.804 42.059 -0.856 0.000 1.221 261 L HN 0.921 nan 8.230 nan 0.000 0.418 262 A N 6.346 128.977 122.820 -0.315 0.000 2.355 262 A HA 0.698 5.018 4.320 0.000 0.000 0.317 262 A C -0.766 176.661 177.584 -0.261 0.000 1.094 262 A CA -0.572 51.102 52.037 -0.604 0.000 0.764 262 A CB 1.047 19.572 19.000 -0.790 0.000 1.230 262 A HN 0.713 nan 8.150 nan 0.000 0.448 263 I N 4.147 124.572 120.570 -0.242 0.000 2.306 263 I HA 0.271 4.441 4.170 0.000 0.000 0.288 263 I C -1.898 174.253 176.117 0.057 0.000 1.036 263 I CA -1.934 59.367 61.300 0.000 0.000 1.221 263 I CB 1.850 39.880 38.000 0.049 0.000 1.385 263 I HN 0.441 nan 8.210 nan 0.000 0.472 264 P HA 0.127 nan 4.420 nan 0.000 0.231 264 P C -0.610 176.611 177.300 -0.133 0.000 1.756 264 P CA 0.103 63.184 63.100 -0.030 0.000 0.990 264 P CB -0.085 31.623 31.700 0.015 0.000 1.973 265 R N 0.770 121.213 120.500 -0.094 0.000 2.561 265 R HA 0.286 4.626 4.340 0.000 0.000 0.266 265 R C -0.426 175.847 176.300 -0.044 0.000 1.091 265 R CA -0.754 55.303 56.100 -0.071 0.000 0.927 265 R CB 1.784 32.062 30.300 -0.037 0.000 1.240 265 R HN 0.240 nan 8.270 nan 0.000 0.449 266 E N 2.137 122.312 120.200 -0.042 0.000 2.344 266 E HA 0.003 4.353 4.350 0.000 0.000 0.270 266 E C -0.042 176.560 176.600 0.004 0.000 1.021 266 E CA -0.076 56.315 56.400 -0.014 0.000 0.887 266 E CB 0.443 30.132 29.700 -0.018 0.000 0.997 266 E HN 0.391 nan 8.360 nan 0.000 0.429 267 N N 1.554 120.264 118.700 0.016 0.000 2.688 267 N HA -0.218 4.522 4.740 0.000 0.000 0.258 267 N C -1.156 174.364 175.510 0.016 0.000 1.016 267 N CA 0.544 53.603 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 1.366 124.198 122.820 0.022 0.000 2.498 268 A HA 0.137 4.457 4.320 0.000 0.000 0.239 268 A C 0.674 178.277 177.584 0.031 0.000 1.068 268 A CA 0.225 52.287 52.037 0.042 0.000 0.766 268 A CB 0.394 19.436 19.000 0.071 0.000 1.003 268 A HN 0.341 nan 8.150 nan 0.000 0.497 269 Q N 1.647 121.478 119.800 0.053 0.000 2.503 269 Q HA 0.414 4.754 4.340 0.000 0.000 0.227 269 Q C -0.191 175.824 176.000 0.024 0.000 1.109 269 Q CA 0.182 56.004 55.803 0.032 0.000 0.922 269 Q CB 0.375 29.136 28.738 0.038 0.000 1.249 269 Q HN 0.721 nan 8.270 nan 0.000 0.530 270 I N -2.386 118.158 120.570 -0.044 0.000 3.170 270 I HA 0.686 4.856 4.170 0.000 0.000 0.312 270 I C -0.081 175.971 176.117 -0.109 0.000 1.085 270 I CA -1.144 60.078 61.300 -0.130 0.000 0.999 270 I CB 2.123 39.969 38.000 -0.256 0.000 1.233 270 I HN 0.113 nan 8.210 nan 0.000 0.467 271 S N 1.454 117.077 115.700 -0.129 0.000 2.541 271 S HA 0.568 5.038 4.470 0.000 0.000 0.283 271 S C 0.030 174.577 174.600 -0.088 0.000 1.196 271 S CA -0.781 57.373 58.200 -0.078 0.000 1.062 271 S CB 0.861 64.031 63.200 -0.049 0.000 1.009 271 S HN 0.622 nan 8.310 nan 0.000 0.502 272 L N 3.256 124.444 121.223 -0.058 0.000 2.928 272 L HA 0.359 4.699 4.340 0.000 0.000 0.246 272 L C -0.356 176.516 176.870 0.004 0.000 1.239 272 L CA -0.263 54.545 54.840 -0.054 0.000 1.035 272 L CB 0.026 42.042 42.059 -0.071 0.000 1.360 272 L HN 0.523 nan 8.230 nan 0.000 0.529 273 D N 0.721 121.138 120.400 0.028 0.000 2.308 273 D HA 0.112 4.752 4.640 0.000 0.000 0.251 273 D C 1.240 177.614 176.300 0.123 0.000 1.127 273 D CA 0.101 54.140 54.000 0.064 0.000 0.876 273 D CB 2.289 43.124 40.800 0.059 0.000 1.176 273 D HN 0.173 nan 8.370 nan 0.000 0.446 274 G N 1.758 110.643 108.800 0.141 0.000 2.586 274 G HA2 -0.211 3.749 3.960 0.000 0.000 0.215 274 G HA3 -0.211 3.749 3.960 0.000 0.000 0.215 274 G C 0.825 175.876 174.900 0.252 0.000 1.128 274 G CA 0.288 45.514 45.100 0.210 0.000 0.774 274 G HN 0.497 nan 8.290 nan 0.000 0.543 275 D N -0.805 119.720 120.400 0.207 0.000 2.369 275 D HA 0.091 4.731 4.640 0.000 0.000 0.211 275 D C 1.450 177.951 176.300 0.334 0.000 1.077 275 D CA -0.081 54.042 54.000 0.206 0.000 0.842 275 D CB 0.392 41.263 40.800 0.117 0.000 0.947 275 D HN 0.167 nan 8.370 nan 0.000 0.509 276 V N -0.587 119.528 119.914 0.335 0.000 3.480 276 V HA 0.185 4.305 4.120 0.000 0.000 0.263 276 V C -0.237 175.936 176.094 0.132 0.000 1.442 276 V CA 0.752 63.205 62.300 0.255 0.000 1.053 276 V CB 0.979 32.877 31.823 0.125 0.000 0.846 276 V HN 0.123 nan 8.190 nan 0.000 0.440 277 T N 2.974 117.638 114.554 0.184 0.000 2.963 277 T HA 0.603 4.953 4.350 0.000 0.000 0.328 277 T C -0.964 173.932 174.700 0.327 0.000 1.048 277 T CA -0.184 61.943 62.100 0.044 0.000 1.033 277 T CB 0.451 69.307 68.868 -0.020 0.000 1.010 277 T HN 0.321 nan 8.240 nan 0.000 0.469 278 F N 1.075 121.188 119.950 0.271 0.000 2.664 278 F HA 0.934 5.461 4.527 0.000 0.000 0.317 278 F C -1.707 174.087 175.800 -0.009 0.000 1.108 278 F CA -2.021 56.105 58.000 0.211 0.000 0.957 278 F CB 1.402 40.517 39.000 0.191 0.000 1.365 278 F HN 0.323 nan 8.300 nan 0.000 0.475 279 F N 0.665 120.392 119.950 -0.372 0.000 2.605 279 F HA 0.817 5.344 4.527 0.000 0.000 0.320 279 F C -0.753 174.619 175.800 -0.714 0.000 1.159 279 F CA -1.074 56.501 58.000 -0.708 0.000 0.999 279 F CB 1.787 40.029 39.000 -1.263 0.000 1.258 279 F HN 0.996 nan 8.300 nan 0.000 0.464 280 G N 2.432 110.480 108.800 -1.253 0.000 2.660 280 G HA2 0.841 4.801 3.960 0.000 0.000 0.290 280 G HA3 0.841 4.801 3.960 0.000 0.000 0.290 280 G C -2.385 171.812 174.900 -1.172 0.000 1.432 280 G CA -0.378 43.971 45.100 -1.251 0.000 0.807 280 G HN 1.167 nan 8.290 nan 0.000 0.485 281 A N -0.558 121.944 122.820 -0.530 0.000 2.475 281 A HA 0.828 5.148 4.320 0.000 0.000 0.301 281 A C -1.714 175.976 177.584 0.176 0.000 1.059 281 A CA -0.609 51.340 52.037 -0.147 0.000 0.710 281 A CB 2.081 20.939 19.000 -0.237 0.000 1.288 281 A HN 1.759 nan 8.150 nan 0.000 0.408 282 L N 0.967 122.419 121.223 0.383 0.000 2.385 282 L HA 0.644 4.984 4.340 0.000 0.000 0.273 282 L C -0.297 176.756 176.870 0.305 0.000 0.990 282 L CA -0.361 54.694 54.840 0.359 0.000 0.821 282 L CB 1.756 44.059 42.059 0.406 0.000 1.279 282 L HN 0.698 nan 8.230 nan 0.000 0.412 283 K N 5.233 125.696 120.400 0.106 0.000 2.276 283 K HA 0.495 4.815 4.320 0.000 0.000 0.285 283 K C -0.985 175.510 176.600 -0.176 0.000 1.062 283 K CA -0.482 55.604 56.287 -0.335 0.000 0.918 283 K CB 0.560 32.774 32.500 -0.477 0.000 1.055 283 K HN 0.746 nan 8.250 nan 0.000 0.477 284 L N 5.164 126.288 121.223 -0.166 0.000 2.436 284 L HA 0.215 4.555 4.340 0.000 0.000 0.265 284 L C 0.631 177.459 176.870 -0.070 0.000 1.168 284 L CA -0.638 54.169 54.840 -0.055 0.000 0.815 284 L CB 0.437 42.504 42.059 0.013 0.000 1.109 284 L HN 0.593 nan 8.230 nan 0.000 0.462 285 L N 0.000 121.200 121.223 -0.039 0.000 2.949 285 L HA 0.000 4.340 4.340 0.000 0.000 0.249 285 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 285 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502