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_Z 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 31.822 31.823 -0.002 0.000 1.184 143 T N 3.574 118.132 114.554 0.006 0.000 2.893 143 T HA 0.483 4.833 4.350 0.000 0.000 0.291 143 T C -0.685 174.023 174.700 0.013 0.000 1.028 143 T CA -0.523 61.584 62.100 0.012 0.000 0.995 143 T CB 2.388 71.268 68.868 0.020 0.000 1.051 143 T HN 0.684 nan 8.240 nan 0.000 0.470 144 Q N 2.442 122.254 119.800 0.021 0.000 2.421 144 Q HA 0.224 4.564 4.340 0.000 0.000 0.242 144 Q C -0.673 175.362 176.000 0.060 0.000 1.024 144 Q CA -0.673 55.145 55.803 0.025 0.000 0.891 144 Q CB 0.601 29.356 28.738 0.028 0.000 1.222 144 Q HN 0.517 nan 8.270 nan 0.000 0.483 145 D N 1.721 122.155 120.400 0.055 0.000 2.357 145 D HA 0.244 4.884 4.640 0.000 0.000 0.242 145 D C -0.085 176.291 176.300 0.126 0.000 1.153 145 D CA 0.046 54.099 54.000 0.090 0.000 0.918 145 D CB 0.805 41.654 40.800 0.081 0.000 1.181 145 D HN 0.604 nan 8.370 nan 0.000 0.435 146 C N -0.124 119.254 119.300 0.129 0.000 3.275 146 C HA 0.764 5.225 4.460 0.000 0.000 0.345 146 C C -1.213 173.717 174.990 -0.100 0.000 1.257 146 C CA -1.166 57.914 59.018 0.105 0.000 1.203 146 C CB 0.111 27.982 27.740 0.219 0.000 1.492 146 C HN 0.689 nan 8.230 nan 0.000 0.484 147 L N 1.281 122.344 121.223 -0.267 0.000 2.445 147 L HA 0.798 5.138 4.340 0.000 0.000 0.262 147 L C -1.013 175.483 176.870 -0.623 0.000 0.974 147 L CA -0.064 54.451 54.840 -0.543 0.000 0.822 147 L CB 2.027 43.872 42.059 -0.357 0.000 1.339 147 L HN 1.042 nan 8.230 nan 0.000 0.409 148 Q N 3.695 123.017 119.800 -0.795 0.000 2.372 148 Q HA 0.703 5.043 4.340 0.000 0.000 0.273 148 Q C -2.105 173.699 176.000 -0.326 0.000 1.078 148 Q CA -0.716 54.799 55.803 -0.479 0.000 0.806 148 Q CB 2.419 31.013 28.738 -0.240 0.000 1.332 148 Q HN 0.728 nan 8.270 nan 0.000 0.435 149 L N 4.331 125.390 121.223 -0.274 0.000 2.354 149 L HA 0.704 5.044 4.340 0.000 0.000 0.264 149 L C -0.455 176.469 176.870 0.090 0.000 1.008 149 L CA -1.067 53.689 54.840 -0.141 0.000 0.819 149 L CB 2.012 43.843 42.059 -0.380 0.000 1.339 149 L HN 0.674 nan 8.230 nan 0.000 0.420 150 I N -0.907 119.863 120.570 0.332 0.000 2.828 150 I HA 0.818 4.988 4.170 0.000 0.000 0.302 150 I C 0.007 176.463 176.117 0.566 0.000 1.101 150 I CA -1.007 60.581 61.300 0.480 0.000 1.031 150 I CB 2.072 40.255 38.000 0.304 0.000 1.231 150 I HN 0.624 nan 8.210 nan 0.000 0.427 151 A N 2.497 125.586 122.820 0.449 0.000 2.540 151 A HA 0.105 4.425 4.320 0.000 0.000 0.239 151 A C -0.277 177.356 177.584 0.082 0.000 1.061 151 A CA 0.290 52.391 52.037 0.106 0.000 0.758 151 A CB -0.127 18.858 19.000 -0.025 0.000 0.991 151 A HN 0.807 nan 8.150 nan 0.000 0.502 152 D N 1.645 122.046 120.400 0.002 0.000 2.467 152 D HA 0.296 4.936 4.640 0.000 0.000 0.220 152 D C 1.211 177.500 176.300 -0.018 0.000 1.103 152 D CA 0.327 54.337 54.000 0.016 0.000 0.886 152 D CB 0.349 41.161 40.800 0.019 0.000 1.025 152 D HN 0.378 nan 8.370 nan 0.000 0.514 153 S N 2.669 118.368 115.700 -0.001 0.000 2.537 153 S HA -0.117 4.353 4.470 0.000 0.000 0.240 153 S C 1.126 175.719 174.600 -0.010 0.000 0.981 153 S CA 0.396 58.589 58.200 -0.011 0.000 0.948 153 S CB 0.002 63.205 63.200 0.004 0.000 0.759 153 S HN 0.466 nan 8.310 nan 0.000 0.531 154 E N 1.100 121.297 120.200 -0.005 0.000 2.479 154 E HA 0.187 4.537 4.350 0.000 0.000 0.193 154 E C -0.131 176.462 176.600 -0.011 0.000 1.049 154 E CA 0.263 56.661 56.400 -0.004 0.000 0.870 154 E CB 0.378 30.082 29.700 0.005 0.000 0.944 154 E HN 0.443 nan 8.360 nan 0.000 0.492 155 T N 2.119 116.659 114.554 -0.023 0.000 2.907 155 T HA 0.399 4.749 4.350 0.000 0.000 0.292 155 T C -2.591 172.082 174.700 -0.044 0.000 1.043 155 T CA -1.342 60.740 62.100 -0.031 0.000 1.003 155 T CB 2.689 71.536 68.868 -0.035 0.000 1.084 155 T HN -0.065 nan 8.240 nan 0.000 0.483 156 P HA 0.271 nan 4.420 nan 0.000 0.281 156 P C -0.175 177.093 177.300 -0.053 0.000 1.249 156 P CA -0.467 62.608 63.100 -0.041 0.000 0.810 156 P CB 0.319 32.003 31.700 -0.026 0.000 1.008 157 T N -0.197 114.323 114.554 -0.057 0.000 2.946 157 T HA 0.184 4.534 4.350 0.000 0.000 0.311 157 T C 0.702 175.389 174.700 -0.022 0.000 1.063 157 T CA -0.341 61.722 62.100 -0.061 0.000 1.139 157 T CB -0.272 68.564 68.868 -0.053 0.000 0.994 157 T HN 0.212 nan 8.240 nan 0.000 0.547 158 I N 2.897 123.467 120.570 -0.000 0.000 2.371 158 I HA 0.167 4.337 4.170 0.000 0.000 0.290 158 I C 0.550 176.733 176.117 0.111 0.000 1.028 158 I CA -0.647 60.673 61.300 0.034 0.000 1.345 158 I CB 0.879 38.887 38.000 0.014 0.000 1.407 158 I HN 0.531 nan 8.210 nan 0.000 0.501 159 Q N 6.869 126.716 119.800 0.078 0.000 2.307 159 Q HA 0.390 4.730 4.340 0.000 0.000 0.262 159 Q C -0.595 175.472 176.000 0.113 0.000 0.961 159 Q CA -0.386 55.482 55.803 0.109 0.000 0.882 159 Q CB 2.185 30.959 28.738 0.060 0.000 1.264 159 Q HN 0.518 nan 8.270 nan 0.000 0.446 160 K N 0.852 121.370 120.400 0.197 0.000 3.309 160 K HA 0.279 4.599 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 -0.263 56.125 56.287 0.169 0.000 0.867 160 K CB 1.053 33.640 32.500 0.146 0.000 0.846 160 K HN 0.932 nan 8.250 nan 0.000 0.522 161 G N 0.998 109.877 108.800 0.132 0.000 3.106 161 G HA2 -0.286 3.674 3.960 0.000 0.000 0.352 161 G HA3 -0.286 3.674 3.960 0.000 0.000 0.352 161 G C 0.381 175.322 174.900 0.069 0.000 0.563 161 G CA 0.391 45.543 45.100 0.086 0.000 0.945 161 G HN 0.365 nan 8.290 nan 0.000 0.470 162 S N 0.233 115.910 115.700 -0.038 0.000 1.811 162 S HA -0.264 4.206 4.470 0.000 0.000 0.234 162 S C 0.804 175.209 174.600 -0.325 0.000 0.947 162 S CA 2.098 60.160 58.200 -0.229 0.000 1.485 162 S CB -1.251 61.723 63.200 -0.376 0.000 1.892 162 S HN 1.363 nan 8.310 nan 0.000 0.542 163 Y N 1.037 121.365 120.300 0.046 0.000 2.528 163 Y HA 0.637 5.187 4.550 0.000 0.000 0.335 163 Y C 0.519 176.435 175.900 0.027 0.000 1.093 163 Y CA -0.607 57.488 58.100 -0.009 0.000 1.134 163 Y CB 1.718 40.174 38.460 -0.007 0.000 1.253 163 Y HN -0.003 nan 8.280 nan 0.000 0.478 164 T N 3.017 117.610 114.554 0.065 0.000 2.841 164 T HA 0.501 4.851 4.350 0.000 0.000 0.285 164 T C -1.273 173.345 174.700 -0.136 0.000 0.991 164 T CA -0.680 61.454 62.100 0.056 0.000 0.966 164 T CB 0.275 69.152 68.868 0.014 0.000 0.962 164 T HN 0.206 nan 8.240 nan 0.000 0.438 165 F N 1.548 121.471 119.950 -0.044 0.000 2.450 165 F HA 0.578 5.105 4.527 0.000 0.000 0.332 165 F C 0.306 175.954 175.800 -0.254 0.000 1.093 165 F CA -1.160 56.770 58.000 -0.116 0.000 1.003 165 F CB 1.209 40.156 39.000 -0.088 0.000 1.151 165 F HN 0.188 nan 8.300 nan 0.000 0.474 166 V N 4.521 124.250 119.914 -0.308 0.000 2.583 166 V HA 0.260 4.380 4.120 0.000 0.000 0.287 166 V C -2.016 173.553 176.094 -0.874 0.000 1.051 166 V CA -1.631 60.253 62.300 -0.694 0.000 1.010 166 V CB 1.032 32.129 31.823 -1.209 0.000 0.988 166 V HN 0.489 nan 8.190 nan 0.000 0.478 167 P HA 0.142 nan 4.420 nan 0.000 0.284 167 P C -0.904 176.167 177.300 -0.383 0.000 1.343 167 P CA -0.363 62.513 63.100 -0.372 0.000 0.826 167 P CB 0.224 31.809 31.700 -0.192 0.000 0.956 168 W N 4.046 125.370 121.300 0.040 0.000 2.237 168 W HA 0.447 5.107 4.660 0.000 0.000 0.335 168 W C 0.142 176.682 176.519 0.035 0.000 1.230 168 W CA -0.762 56.612 57.345 0.049 0.000 1.253 168 W CB 0.768 30.273 29.460 0.074 0.000 1.129 168 W HN 0.205 nan 8.180 nan 0.000 0.590 169 L N 3.739 125.179 121.223 0.362 0.000 2.410 169 L HA 0.461 4.801 4.340 0.000 0.000 0.270 169 L C -0.980 175.994 176.870 0.173 0.000 0.983 169 L CA -1.076 53.885 54.840 0.202 0.000 0.822 169 L CB 1.326 43.478 42.059 0.155 0.000 1.285 169 L HN 0.362 nan 8.230 nan 0.000 0.409 170 L N 3.380 124.665 121.223 0.103 0.000 2.534 170 L HA 0.188 4.528 4.340 0.000 0.000 0.271 170 L C 1.208 178.118 176.870 0.068 0.000 1.178 170 L CA 1.010 55.879 54.840 0.047 0.000 0.907 170 L CB 0.982 43.052 42.059 0.019 0.000 1.164 170 L HN 0.898 nan 8.230 nan 0.000 0.482 171 S N 5.151 120.883 115.700 0.054 0.000 2.356 171 S HA 0.189 4.659 4.470 0.000 0.000 0.219 171 S C 0.054 174.797 174.600 0.238 0.000 1.036 171 S CA 0.747 59.032 58.200 0.141 0.000 0.965 171 S CB -0.055 63.244 63.200 0.166 0.000 0.864 171 S HN 0.686 nan 8.310 nan 0.000 0.471 172 F N -0.235 119.722 119.950 0.011 0.000 2.725 172 F HA 0.603 5.130 4.527 0.000 0.000 0.311 172 F C -1.393 174.407 175.800 -0.000 0.000 1.121 172 F CA -1.201 56.804 58.000 0.008 0.000 0.978 172 F CB 0.897 39.903 39.000 0.010 0.000 1.274 172 F HN -0.063 nan 8.300 nan 0.000 0.440 173 K N 3.865 124.285 120.400 0.032 0.000 2.507 173 K HA 0.576 4.896 4.320 0.000 0.000 0.252 173 K C -1.716 174.971 176.600 0.145 0.000 0.943 173 K CA -0.756 55.488 56.287 -0.072 0.000 0.808 173 K CB 1.948 34.416 32.500 -0.054 0.000 1.142 173 K HN 1.019 nan 8.250 nan 0.000 0.426 174 R N 3.068 123.666 120.500 0.164 0.000 2.534 174 R HA 0.514 4.854 4.340 0.000 0.000 0.301 174 R C -0.351 176.016 176.300 0.111 0.000 0.961 174 R CA 0.478 56.700 56.100 0.203 0.000 0.871 174 R CB 1.508 32.002 30.300 0.324 0.000 1.170 174 R HN 0.954 nan 8.270 nan 0.000 0.446 175 G N 1.422 110.272 108.800 0.082 0.000 2.660 175 G HA2 -0.295 3.665 3.960 0.000 0.000 0.215 175 G HA3 -0.295 3.665 3.960 0.000 0.000 0.215 175 G C 0.050 174.976 174.900 0.044 0.000 1.345 175 G CA 0.013 45.149 45.100 0.059 0.000 0.877 175 G HN 0.765 nan 8.290 nan 0.000 0.549 176 S N -1.693 114.031 115.700 0.041 0.000 2.733 176 S HA 0.597 5.067 4.470 0.000 0.000 0.247 176 S C 1.981 176.604 174.600 0.039 0.000 1.043 176 S CA 1.087 59.306 58.200 0.031 0.000 1.066 176 S CB 0.891 64.107 63.200 0.026 0.000 1.045 176 S HN 2.119 nan 8.310 nan 0.000 0.586 177 A N 1.481 124.341 122.820 0.066 0.000 2.016 177 A HA 0.491 4.811 4.320 0.000 0.000 0.217 177 A C 0.717 178.354 177.584 0.088 0.000 1.162 177 A CA 0.532 52.636 52.037 0.112 0.000 0.662 177 A CB -0.231 18.882 19.000 0.188 0.000 0.812 177 A HN 0.544 nan 8.150 nan 0.000 0.450 178 L N -0.824 120.423 121.223 0.039 0.000 2.354 178 L HA 0.623 4.963 4.340 0.000 0.000 0.269 178 L C -0.473 176.352 176.870 -0.074 0.000 1.005 178 L CA -0.516 54.295 54.840 -0.049 0.000 0.819 178 L CB 2.150 44.162 42.059 -0.078 0.000 1.311 178 L HN 0.199 nan 8.230 nan 0.000 0.423 179 E N 0.702 120.840 120.200 -0.103 0.000 2.408 179 E HA 0.268 4.618 4.350 0.000 0.000 0.275 179 E C -1.599 174.938 176.600 -0.104 0.000 0.935 179 E CA -0.767 55.581 56.400 -0.086 0.000 0.775 179 E CB 2.950 32.616 29.700 -0.057 0.000 1.277 179 E HN 0.457 nan 8.360 nan 0.000 0.455 180 E N 2.321 122.472 120.200 -0.081 0.000 2.197 180 E HA 0.230 4.580 4.350 0.000 0.000 0.281 180 E C -1.258 175.321 176.600 -0.034 0.000 0.995 180 E CA -0.309 56.051 56.400 -0.065 0.000 0.808 180 E CB 1.156 30.831 29.700 -0.043 0.000 1.093 180 E HN 0.285 nan 8.360 nan 0.000 0.394 181 K N 4.371 124.757 120.400 -0.023 0.000 2.637 181 K HA 0.098 4.418 4.320 0.000 0.000 0.248 181 K C -1.062 175.538 176.600 0.001 0.000 0.971 181 K CA -0.272 56.006 56.287 -0.015 0.000 0.858 181 K CB 0.744 33.226 32.500 -0.031 0.000 1.170 181 K HN 0.657 nan 8.250 nan 0.000 0.443 182 E N 3.215 123.419 120.200 0.007 0.000 2.228 182 E HA -0.350 4.000 4.350 0.000 0.000 0.213 182 E C -0.469 176.151 176.600 0.034 0.000 1.282 182 E CA 0.733 57.137 56.400 0.006 0.000 0.707 182 E CB -1.120 28.569 29.700 -0.020 0.000 1.150 182 E HN 0.904 nan 8.360 nan 0.000 0.362 183 N N -0.664 118.090 118.700 0.089 0.000 2.782 183 N HA -0.208 4.532 4.740 0.000 0.000 0.251 183 N C -0.726 174.946 175.510 0.270 0.000 1.101 183 N CA 1.771 54.944 53.050 0.204 0.000 0.764 183 N CB -0.173 38.404 38.487 0.151 0.000 1.122 183 N HN 0.352 nan 8.380 nan 0.000 0.561 184 K N 0.050 120.535 120.400 0.142 0.000 2.480 184 K HA 0.569 4.889 4.320 0.000 0.000 0.258 184 K C -0.293 176.311 176.600 0.008 0.000 0.990 184 K CA -0.685 55.676 56.287 0.122 0.000 0.857 184 K CB 1.680 34.221 32.500 0.069 0.000 1.384 184 K HN -0.005 nan 8.250 nan 0.000 0.446 185 I N 2.604 123.142 120.570 -0.053 0.000 2.315 185 I HA 0.181 4.351 4.170 0.000 0.000 0.291 185 I C -0.769 175.249 176.117 -0.166 0.000 1.006 185 I CA -0.832 60.351 61.300 -0.195 0.000 1.265 185 I CB 0.932 38.692 38.000 -0.400 0.000 1.387 185 I HN 0.254 nan 8.210 nan 0.000 0.475 186 L N 8.556 129.688 121.223 -0.152 0.000 2.282 186 L HA 0.459 4.799 4.340 0.000 0.000 0.288 186 L C -0.398 176.372 176.870 -0.167 0.000 1.033 186 L CA -0.270 54.488 54.840 -0.137 0.000 0.807 186 L CB 1.528 43.531 42.059 -0.093 0.000 1.209 186 L HN 0.264 nan 8.230 nan 0.000 0.423 187 V N 6.298 126.096 119.914 -0.194 0.000 2.530 187 V HA 0.330 4.450 4.120 0.000 0.000 0.282 187 V C 0.760 176.794 176.094 -0.099 0.000 1.048 187 V CA -0.395 61.781 62.300 -0.206 0.000 0.997 187 V CB 1.001 32.655 31.823 -0.280 0.000 0.987 187 V HN 0.773 nan 8.190 nan 0.000 0.477 188 K N 2.799 123.177 120.400 -0.037 0.000 2.402 188 K HA 0.375 4.695 4.320 0.000 0.000 0.204 188 K C 0.007 176.623 176.600 0.028 0.000 1.056 188 K CA 0.103 56.385 56.287 -0.009 0.000 1.069 188 K CB 1.176 33.674 32.500 -0.004 0.000 0.888 188 K HN 0.697 nan 8.250 nan 0.000 0.546 189 E N 0.912 121.159 120.200 0.079 0.000 2.287 189 E HA 0.176 4.526 4.350 0.000 0.000 0.274 189 E C -1.237 175.456 176.600 0.155 0.000 0.896 189 E CA -0.243 56.216 56.400 0.099 0.000 0.788 189 E CB 1.901 31.663 29.700 0.103 0.000 1.244 189 E HN -0.146 nan 8.360 nan 0.000 0.408 190 T N 1.561 116.165 114.554 0.082 0.000 2.946 190 T HA 0.458 4.808 4.350 0.000 0.000 0.311 190 T C 0.328 175.070 174.700 0.070 0.000 1.063 190 T CA 0.498 62.643 62.100 0.077 0.000 1.139 190 T CB 0.802 69.680 68.868 0.015 0.000 0.994 190 T HN 0.714 nan 8.240 nan 0.000 0.547 191 G N 1.180 110.027 108.800 0.078 0.000 2.317 191 G HA2 0.378 4.338 3.960 0.000 0.000 0.293 191 G HA3 0.378 4.338 3.960 0.000 0.000 0.293 191 G C -2.255 172.542 174.900 -0.171 0.000 1.287 191 G CA -0.972 44.054 45.100 -0.123 0.000 0.850 191 G HN 0.482 nan 8.290 nan 0.000 0.515 192 Y N -0.136 120.091 120.300 -0.121 0.000 2.326 192 Y HA 0.733 5.283 4.550 0.000 0.000 0.337 192 Y C -0.147 175.644 175.900 -0.181 0.000 1.023 192 Y CA -0.303 57.796 58.100 -0.001 0.000 1.143 192 Y CB 1.334 39.801 38.460 0.011 0.000 1.183 192 Y HN 0.366 nan 8.280 nan 0.000 0.485 193 F N 2.881 122.979 119.950 0.248 0.000 2.561 193 F HA 0.418 4.945 4.527 0.000 0.000 0.321 193 F C -0.827 175.142 175.800 0.282 0.000 1.065 193 F CA -1.433 56.694 58.000 0.212 0.000 0.934 193 F CB 1.326 40.392 39.000 0.109 0.000 1.215 193 F HN 0.261 nan 8.300 nan 0.000 0.471 194 F N 4.229 124.370 119.950 0.319 0.000 2.332 194 F HA 0.659 5.186 4.527 0.000 0.000 0.368 194 F C -0.853 175.113 175.800 0.277 0.000 1.110 194 F CA -1.045 57.105 58.000 0.250 0.000 1.087 194 F CB 0.157 39.270 39.000 0.188 0.000 1.235 194 F HN 0.236 nan 8.300 nan 0.000 0.470 195 I N 7.500 127.896 120.570 -0.289 0.000 2.460 195 I HA 0.381 4.551 4.170 0.000 0.000 0.298 195 I C -1.098 174.722 176.117 -0.495 0.000 0.989 195 I CA -1.076 60.059 61.300 -0.275 0.000 1.173 195 I CB 1.472 39.463 38.000 -0.015 0.000 1.338 195 I HN 0.590 nan 8.210 nan 0.000 0.456 196 Y N 2.578 122.640 120.300 -0.396 0.000 2.534 196 Y HA 0.910 5.460 4.550 0.000 0.000 0.345 196 Y C -0.530 175.288 175.900 -0.138 0.000 1.031 196 Y CA -1.194 56.664 58.100 -0.404 0.000 1.022 196 Y CB 1.787 40.066 38.460 -0.301 0.000 1.292 196 Y HN 0.618 nan 8.280 nan 0.000 0.459 197 G N 1.871 110.547 108.800 -0.207 0.000 2.766 197 G HA2 0.496 4.456 3.960 0.000 0.000 0.297 197 G HA3 0.496 4.456 3.960 0.000 0.000 0.297 197 G C -2.547 172.151 174.900 -0.335 0.000 1.431 197 G CA -0.954 44.039 45.100 -0.178 0.000 1.042 197 G HN 0.888 nan 8.290 nan 0.000 0.542 198 Q N 0.824 120.291 119.800 -0.554 0.000 2.359 198 Q HA 0.732 5.072 4.340 0.000 0.000 0.274 198 Q C -1.788 173.921 176.000 -0.484 0.000 1.074 198 Q CA -0.723 54.803 55.803 -0.463 0.000 0.810 198 Q CB 2.927 31.340 28.738 -0.541 0.000 1.342 198 Q HN 0.470 nan 8.270 nan 0.000 0.427 199 V N 3.411 123.153 119.914 -0.286 0.000 2.789 199 V HA 0.438 4.558 4.120 0.000 0.000 0.311 199 V C -1.194 174.694 176.094 -0.344 0.000 1.073 199 V CA -0.906 61.156 62.300 -0.396 0.000 0.921 199 V CB 1.863 33.316 31.823 -0.617 0.000 1.009 199 V HN 0.776 nan 8.190 nan 0.000 0.426 200 L N 5.062 126.074 121.223 -0.351 0.000 2.262 200 L HA 0.571 4.911 4.340 0.000 0.000 0.288 200 L C -1.057 175.618 176.870 -0.325 0.000 1.035 200 L CA -0.036 54.684 54.840 -0.201 0.000 0.820 200 L CB 0.308 42.323 42.059 -0.073 0.000 1.204 200 L HN 0.539 nan 8.230 nan 0.000 0.424 201 Y N 2.546 122.852 120.300 0.010 0.000 2.308 201 Y HA 0.421 4.971 4.550 0.000 0.000 0.329 201 Y C 1.372 177.272 175.900 -0.000 0.000 1.111 201 Y CA 0.008 58.107 58.100 -0.002 0.000 1.179 201 Y CB 1.467 39.924 38.460 -0.005 0.000 1.201 201 Y HN 0.675 nan 8.280 nan 0.000 0.483 202 T N -2.393 112.232 114.554 0.118 0.000 3.288 202 T HA 0.123 4.473 4.350 0.000 0.000 0.293 202 T C -0.351 174.392 174.700 0.072 0.000 1.008 202 T CA -0.549 61.595 62.100 0.073 0.000 0.929 202 T CB -0.145 68.742 68.868 0.032 0.000 1.152 202 T HN 0.516 nan 8.240 nan 0.000 0.517 203 D N 1.273 121.736 120.400 0.106 0.000 2.255 203 D HA 0.305 4.945 4.640 0.000 0.000 0.249 203 D C 0.739 177.067 176.300 0.047 0.000 1.078 203 D CA -0.368 53.676 54.000 0.073 0.000 0.896 203 D CB 1.986 42.840 40.800 0.090 0.000 1.194 203 D HN 0.028 nan 8.370 nan 0.000 0.429 204 K N 0.643 121.065 120.400 0.037 0.000 2.365 204 K HA 0.042 4.362 4.320 0.000 0.000 0.197 204 K C 0.344 176.968 176.600 0.039 0.000 1.042 204 K CA 0.253 56.560 56.287 0.034 0.000 0.987 204 K CB -0.049 32.470 32.500 0.031 0.000 0.779 204 K HN 0.353 nan 8.250 nan 0.000 0.484 205 T N 1.073 115.649 114.554 0.035 0.000 2.939 205 T HA -0.134 4.216 4.350 0.000 0.000 0.312 205 T C 0.922 175.656 174.700 0.057 0.000 1.064 205 T CA 0.633 62.771 62.100 0.062 0.000 1.136 205 T CB 0.145 69.028 68.868 0.025 0.000 1.035 205 T HN 0.405 nan 8.240 nan 0.000 0.538 206 Y N 1.380 121.657 120.300 -0.037 0.000 2.298 206 Y HA 0.168 4.718 4.550 0.000 0.000 0.287 206 Y C 0.642 176.509 175.900 -0.055 0.000 1.164 206 Y CA 0.500 58.577 58.100 -0.039 0.000 1.229 206 Y CB 0.079 38.519 38.460 -0.034 0.000 0.977 206 Y HN 0.603 nan 8.280 nan 0.000 0.538 207 A N 1.437 123.724 122.820 -0.888 0.000 2.465 207 A HA 0.645 4.965 4.320 0.000 0.000 0.292 207 A C -0.929 176.321 177.584 -0.557 0.000 1.041 207 A CA -0.921 50.630 52.037 -0.811 0.000 0.718 207 A CB 1.032 19.319 19.000 -1.188 0.000 1.266 207 A HN 0.200 nan 8.150 nan 0.000 0.403 208 M N 0.951 120.251 119.600 -0.500 0.000 2.777 208 M HA 0.900 5.380 4.480 0.000 0.000 0.307 208 M C 0.511 176.331 176.300 -0.799 0.000 1.228 208 M CA -0.094 54.804 55.300 -0.669 0.000 0.871 208 M CB 1.644 33.733 32.600 -0.852 0.000 1.721 208 M HN 1.635 nan 8.290 nan 0.000 0.487 209 G N 0.128 108.345 108.800 -0.972 0.000 2.337 209 G HA2 0.440 4.400 3.960 0.000 0.000 0.298 209 G HA3 0.440 4.400 3.960 0.000 0.000 0.298 209 G C -1.990 172.853 174.900 -0.096 0.000 1.335 209 G CA -0.793 43.991 45.100 -0.527 0.000 0.875 209 G HN 1.099 nan 8.290 nan 0.000 0.579 210 H N -2.095 116.978 119.070 0.005 0.000 2.960 210 H HA 0.840 5.396 4.556 0.000 0.000 0.338 210 H C -0.933 174.374 175.328 -0.034 0.000 1.261 210 H CA -1.306 54.746 56.048 0.007 0.000 1.136 210 H CB 1.584 31.368 29.762 0.037 0.000 1.875 210 H HN 0.557 nan 8.280 nan 0.000 0.550 211 L N 1.433 122.694 121.223 0.064 0.000 2.362 211 L HA 0.471 4.811 4.340 0.000 0.000 0.275 211 L C -0.742 176.133 176.870 0.009 0.000 0.998 211 L CA -0.838 54.006 54.840 0.007 0.000 0.820 211 L CB 2.092 44.137 42.059 -0.024 0.000 1.270 211 L HN 0.526 nan 8.230 nan 0.000 0.415 212 I N 3.280 123.881 120.570 0.052 0.000 2.287 212 I HA 0.247 4.417 4.170 0.000 0.000 0.290 212 I C -0.115 176.013 176.117 0.019 0.000 1.069 212 I CA -0.135 61.196 61.300 0.051 0.000 1.237 212 I CB 0.950 39.090 38.000 0.232 0.000 1.418 212 I HN 0.652 nan 8.210 nan 0.000 0.481 213 Q N 5.911 125.705 119.800 -0.011 0.000 2.248 213 Q HA 0.596 4.936 4.340 0.000 0.000 0.263 213 Q C -0.410 175.583 176.000 -0.012 0.000 1.007 213 Q CA -0.975 54.809 55.803 -0.032 0.000 0.877 213 Q CB 2.689 31.398 28.738 -0.049 0.000 1.315 213 Q HN 0.476 nan 8.270 nan 0.000 0.454 214 R N 1.074 121.549 120.500 -0.041 0.000 2.480 214 R HA 0.311 4.651 4.340 0.000 0.000 0.306 214 R C -1.190 175.084 176.300 -0.043 0.000 0.958 214 R CA -0.557 55.516 56.100 -0.045 0.000 0.861 214 R CB 0.918 31.180 30.300 -0.064 0.000 1.171 214 R HN 0.483 nan 8.270 nan 0.000 0.445 215 K N 4.413 124.787 120.400 -0.044 0.000 2.300 215 K HA 0.200 4.520 4.320 0.000 0.000 0.264 215 K C -0.617 175.949 176.600 -0.055 0.000 1.083 215 K CA -0.481 55.780 56.287 -0.043 0.000 0.958 215 K CB 1.421 33.897 32.500 -0.040 0.000 1.318 215 K HN 0.389 nan 8.250 nan 0.000 0.448 216 K N 1.246 121.619 120.400 -0.045 0.000 2.489 216 K HA -0.054 4.266 4.320 0.000 0.000 0.278 216 K C 1.032 177.596 176.600 -0.060 0.000 1.000 216 K CA -0.195 56.065 56.287 -0.047 0.000 1.012 216 K CB 1.033 33.528 32.500 -0.008 0.000 0.903 216 K HN 0.256 nan 8.250 nan 0.000 0.485 217 V N 3.756 123.605 119.914 -0.108 0.000 2.878 217 V HA -0.070 4.050 4.120 0.000 0.000 0.250 217 V C 0.122 176.207 176.094 -0.014 0.000 1.075 217 V CA 0.982 63.213 62.300 -0.116 0.000 1.096 217 V CB -0.186 31.501 31.823 -0.227 0.000 0.724 217 V HN 0.655 nan 8.190 nan 0.000 0.467 218 H N -0.497 118.519 119.070 -0.090 0.000 2.504 218 H HA 0.616 5.172 4.556 0.000 0.000 0.322 218 H C -0.975 174.220 175.328 -0.221 0.000 1.055 218 H CA -0.763 55.178 56.048 -0.178 0.000 1.231 218 H CB 1.664 31.383 29.762 -0.073 0.000 1.417 218 H HN 0.173 nan 8.280 nan 0.000 0.472 219 V N 4.927 124.666 119.914 -0.291 0.000 2.638 219 V HA 0.309 4.429 4.120 0.000 0.000 0.306 219 V C -0.829 174.972 176.094 -0.488 0.000 1.052 219 V CA -0.820 61.340 62.300 -0.234 0.000 0.885 219 V CB 1.436 33.192 31.823 -0.111 0.000 0.999 219 V HN 0.545 nan 8.190 nan 0.000 0.424 220 F N 1.855 121.811 119.950 0.011 0.000 2.532 220 F HA 0.782 5.309 4.527 0.000 0.000 0.321 220 F C 1.184 176.984 175.800 0.000 0.000 1.089 220 F CA 0.413 58.412 58.000 -0.002 0.000 0.926 220 F CB 1.832 40.829 39.000 -0.005 0.000 1.168 220 F HN 0.840 nan 8.300 nan 0.000 0.459 221 G N 2.289 111.191 108.800 0.169 0.000 2.684 221 G HA2 -0.396 3.564 3.960 0.000 0.000 0.332 221 G HA3 -0.396 3.564 3.960 0.000 0.000 0.332 221 G C 0.563 175.502 174.900 0.064 0.000 1.306 221 G CA 0.811 45.970 45.100 0.098 0.000 1.002 221 G HN 0.896 nan 8.290 nan 0.000 0.545 222 D N 1.634 122.068 120.400 0.058 0.000 2.352 222 D HA 0.164 4.804 4.640 0.000 0.000 0.236 222 D C 0.718 177.045 176.300 0.044 0.000 1.148 222 D CA 0.481 54.505 54.000 0.040 0.000 0.844 222 D CB -0.308 40.511 40.800 0.031 0.000 0.933 222 D HN 0.674 nan 8.370 nan 0.000 0.507 223 E N 0.177 120.415 120.200 0.063 0.000 2.418 223 E HA 0.179 4.529 4.350 0.000 0.000 0.261 223 E C -0.095 176.527 176.600 0.037 0.000 1.070 223 E CA -0.208 56.230 56.400 0.064 0.000 0.931 223 E CB 1.080 30.843 29.700 0.104 0.000 0.954 223 E HN 0.266 nan 8.360 nan 0.000 0.439 224 L N 1.980 123.221 121.223 0.030 0.000 2.289 224 L HA 0.069 4.409 4.340 0.000 0.000 0.285 224 L C 1.447 178.323 176.870 0.010 0.000 1.049 224 L CA -0.191 54.659 54.840 0.016 0.000 0.804 224 L CB 1.433 43.499 42.059 0.013 0.000 1.195 224 L HN 0.615 nan 8.230 nan 0.000 0.428 225 S N 2.697 118.397 115.700 0.000 0.000 2.453 225 S HA -0.015 4.455 4.470 0.000 0.000 0.231 225 S C 0.311 174.902 174.600 -0.015 0.000 1.005 225 S CA 0.161 58.356 58.200 -0.009 0.000 0.949 225 S CB -0.062 63.128 63.200 -0.017 0.000 0.774 225 S HN 0.393 nan 8.310 nan 0.000 0.510 226 L N 2.218 123.433 121.223 -0.013 0.000 2.298 226 L HA 0.632 4.972 4.340 0.000 0.000 0.284 226 L C -1.132 175.723 176.870 -0.024 0.000 1.013 226 L CA -0.551 54.276 54.840 -0.022 0.000 0.824 226 L CB 1.773 43.818 42.059 -0.023 0.000 1.221 226 L HN 0.018 nan 8.230 nan 0.000 0.418 227 V N 3.373 123.265 119.914 -0.037 0.000 2.555 227 V HA 0.487 4.607 4.120 0.000 0.000 0.302 227 V C -0.029 176.020 176.094 -0.074 0.000 1.038 227 V CA -0.613 61.657 62.300 -0.049 0.000 0.887 227 V CB 2.137 33.929 31.823 -0.053 0.000 0.991 227 V HN 0.757 nan 8.190 nan 0.000 0.434 228 T N 6.138 120.643 114.554 -0.080 0.000 2.727 228 T HA 0.391 4.741 4.350 0.000 0.000 0.298 228 T C 1.200 175.786 174.700 -0.191 0.000 0.942 228 T CA -0.191 61.849 62.100 -0.101 0.000 0.997 228 T CB 0.721 69.552 68.868 -0.063 0.000 0.917 228 T HN 0.418 nan 8.240 nan 0.000 0.487 229 L N 2.352 123.393 121.223 -0.302 0.000 2.049 229 L HA 0.249 4.589 4.340 0.000 0.000 0.203 229 L C -0.100 176.175 176.870 -0.991 0.000 1.074 229 L CA 1.187 55.591 54.840 -0.727 0.000 0.749 229 L CB 0.001 41.511 42.059 -0.915 0.000 0.907 229 L HN 0.527 nan 8.230 nan 0.000 0.439 230 F N -1.023 118.919 119.950 -0.013 0.000 2.601 230 F HA 0.503 5.030 4.527 0.000 0.000 0.309 230 F C -0.245 175.521 175.800 -0.057 0.000 1.089 230 F CA -1.027 56.957 58.000 -0.027 0.000 0.940 230 F CB 1.471 40.455 39.000 -0.028 0.000 1.273 230 F HN -0.139 nan 8.300 nan 0.000 0.450 231 R N 0.949 121.509 120.500 0.099 0.000 2.574 231 R HA 0.805 5.145 4.340 0.000 0.000 0.288 231 R C -1.960 174.270 176.300 -0.115 0.000 1.004 231 R CA -0.517 55.556 56.100 -0.046 0.000 0.895 231 R CB 1.412 31.680 30.300 -0.055 0.000 1.191 231 R HN 0.799 nan 8.270 nan 0.000 0.444 232 c N 4.718 123.131 118.600 -0.311 0.000 2.358 232 c HA 0.793 5.363 4.570 0.000 0.000 0.342 232 c C -0.088 173.827 174.090 -0.292 0.000 1.234 232 c CA -0.504 55.638 56.329 -0.312 0.000 1.969 232 c CB 0.346 42.535 42.510 -0.536 0.000 2.346 232 c HN 0.915 nan 8.230 nan 0.000 0.525 233 I N 4.951 125.407 120.570 -0.190 0.000 2.710 233 I HA 0.406 4.576 4.170 0.000 0.000 0.290 233 I C -1.785 174.229 176.117 -0.171 0.000 1.318 233 I CA -0.151 61.020 61.300 -0.216 0.000 1.045 233 I CB 1.781 39.666 38.000 -0.191 0.000 1.307 233 I HN 0.573 nan 8.210 nan 0.000 0.424 234 Q N 5.580 125.246 119.800 -0.223 0.000 2.323 234 Q HA 0.438 4.778 4.340 0.000 0.000 0.271 234 Q C -1.286 174.598 176.000 -0.193 0.000 1.048 234 Q CA -0.856 54.853 55.803 -0.157 0.000 0.792 234 Q CB 2.657 31.340 28.738 -0.091 0.000 1.280 234 Q HN 0.613 nan 8.270 nan 0.000 0.441 235 N N 2.299 120.919 118.700 -0.132 0.000 2.513 235 N HA 0.278 5.018 4.740 0.000 0.000 0.268 235 N C -0.297 175.165 175.510 -0.080 0.000 1.180 235 N CA 0.227 53.203 53.050 -0.124 0.000 0.948 235 N CB 0.702 39.157 38.487 -0.054 0.000 1.083 235 N HN 0.393 nan 8.380 nan 0.000 0.455 236 M N 2.351 121.906 119.600 -0.075 0.000 2.644 236 M HA 0.513 4.993 4.480 0.000 0.000 0.316 236 M C -1.981 174.323 176.300 0.007 0.000 1.200 236 M CA -1.977 53.306 55.300 -0.028 0.000 0.944 236 M CB 1.043 33.623 32.600 -0.033 0.000 1.691 236 M HN 0.303 nan 8.290 nan 0.000 0.471 237 P HA 0.382 nan 4.420 nan 0.000 0.284 237 P C -0.443 176.873 177.300 0.028 0.000 1.292 237 P CA -0.259 62.855 63.100 0.024 0.000 0.800 237 P CB 1.366 33.079 31.700 0.022 0.000 1.188 238 E N -1.178 119.038 120.200 0.026 0.000 2.472 238 E HA 0.076 4.426 4.350 0.000 0.000 0.196 238 E C -0.162 176.451 176.600 0.022 0.000 1.033 238 E CA 0.432 56.847 56.400 0.026 0.000 0.886 238 E CB 0.247 29.961 29.700 0.023 0.000 0.944 238 E HN 0.516 nan 8.360 nan 0.000 0.492 239 T N -1.150 113.417 114.554 0.021 0.000 2.881 239 T HA 0.457 4.808 4.350 0.000 0.000 0.291 239 T C 0.055 174.767 174.700 0.021 0.000 0.990 239 T CA -0.832 61.280 62.100 0.019 0.000 0.976 239 T CB 1.162 70.040 68.868 0.017 0.000 0.970 239 T HN 0.099 nan 8.240 nan 0.000 0.438 240 L N 0.624 121.860 121.223 0.022 0.000 3.573 240 L HA -0.095 4.245 4.340 0.000 0.000 0.578 240 L C -2.445 174.442 176.870 0.029 0.000 1.299 240 L CA -0.594 54.260 54.840 0.024 0.000 0.914 240 L CB -1.494 40.577 42.059 0.021 0.000 1.563 240 L HN 0.519 nan 8.230 nan 0.000 0.860 241 P HA 0.233 nan 4.420 nan 0.000 0.271 241 P C -0.432 176.898 177.300 0.051 0.000 1.226 241 P CA 0.142 63.267 63.100 0.042 0.000 0.765 241 P CB 0.597 32.324 31.700 0.046 0.000 0.835 242 N N 2.221 120.954 118.700 0.055 0.000 2.751 242 N HA 0.208 4.948 4.740 0.000 0.000 0.234 242 N C -1.334 174.219 175.510 0.073 0.000 1.403 242 N CA -0.467 52.619 53.050 0.060 0.000 0.747 242 N CB 0.232 38.746 38.487 0.045 0.000 1.326 242 N HN 0.191 nan 8.380 nan 0.000 0.532 243 N N 0.500 119.265 118.700 0.107 0.000 2.354 243 N HA 0.364 5.104 4.740 0.000 0.000 0.287 243 N C -0.635 174.983 175.510 0.179 0.000 1.016 243 N CA -0.360 52.763 53.050 0.122 0.000 0.871 243 N CB 1.712 40.261 38.487 0.103 0.000 1.299 243 N HN 0.413 nan 8.380 nan 0.000 0.482 244 S N 0.309 116.096 115.700 0.144 0.000 2.672 244 S HA 0.592 5.062 4.470 0.000 0.000 0.276 244 S C -0.208 174.517 174.600 0.208 0.000 1.207 244 S CA -0.564 57.726 58.200 0.150 0.000 1.002 244 S CB 1.438 64.706 63.200 0.114 0.000 0.998 244 S HN 0.551 nan 8.310 nan 0.000 0.542 245 c N 2.410 121.162 118.600 0.253 0.000 2.505 245 c HA 0.645 5.215 4.570 0.000 0.000 0.342 245 c C -1.446 172.836 174.090 0.321 0.000 1.121 245 c CA -0.579 55.921 56.329 0.286 0.000 1.306 245 c CB -0.159 42.577 42.510 0.376 0.000 1.897 245 c HN 0.909 nan 8.230 nan 0.000 0.446 246 Y N 3.711 124.086 120.300 0.126 0.000 2.429 246 Y HA 0.772 5.322 4.550 0.000 0.000 0.342 246 Y C -0.136 175.819 175.900 0.091 0.000 1.004 246 Y CA -0.052 58.118 58.100 0.117 0.000 1.075 246 Y CB 1.736 40.264 38.460 0.113 0.000 1.214 246 Y HN 0.620 nan 8.280 nan 0.000 0.455 247 S N 3.538 119.059 115.700 -0.299 0.000 2.535 247 S HA 0.901 5.371 4.470 0.000 0.000 0.272 247 S C -1.841 172.460 174.600 -0.498 0.000 1.149 247 S CA 0.015 58.103 58.200 -0.188 0.000 0.888 247 S CB 0.795 63.946 63.200 -0.082 0.000 1.110 247 S HN 1.278 nan 8.310 nan 0.000 0.463 248 A N 2.187 124.747 122.820 -0.432 0.000 2.604 248 A HA 0.974 5.294 4.320 0.000 0.000 0.295 248 A C -0.136 176.933 177.584 -0.858 0.000 1.067 248 A CA -0.119 51.500 52.037 -0.697 0.000 0.683 248 A CB 1.152 19.891 19.000 -0.436 0.000 1.281 248 A HN 1.574 nan 8.150 nan 0.000 0.407 249 G N -0.400 107.627 108.800 -1.289 0.000 2.606 249 G HA2 0.596 4.556 3.960 0.000 0.000 0.300 249 G HA3 0.596 4.556 3.960 0.000 0.000 0.300 249 G C -1.537 173.345 174.900 -0.030 0.000 1.360 249 G CA -0.585 44.119 45.100 -0.660 0.000 0.783 249 G HN 0.777 nan 8.290 nan 0.000 0.484 250 I N 0.652 121.445 120.570 0.372 0.000 2.460 250 I HA 0.673 4.843 4.170 0.000 0.000 0.298 250 I C 0.327 176.721 176.117 0.462 0.000 0.989 250 I CA -0.697 60.858 61.300 0.426 0.000 1.173 250 I CB 1.900 40.108 38.000 0.347 0.000 1.338 250 I HN 0.727 nan 8.210 nan 0.000 0.456 251 A N 4.782 127.859 122.820 0.428 0.000 2.572 251 A HA 0.685 5.005 4.320 0.000 0.000 0.295 251 A C -1.161 176.635 177.584 0.352 0.000 1.072 251 A CA -0.760 51.473 52.037 0.326 0.000 0.691 251 A CB 1.831 20.953 19.000 0.204 0.000 1.291 251 A HN 0.598 nan 8.150 nan 0.000 0.404 252 K N 1.465 122.010 120.400 0.242 0.000 2.248 252 K HA 0.674 4.994 4.320 0.000 0.000 0.281 252 K C -1.404 175.224 176.600 0.046 0.000 1.054 252 K CA 0.090 56.412 56.287 0.057 0.000 0.903 252 K CB 0.182 32.639 32.500 -0.071 0.000 1.077 252 K HN 0.557 nan 8.250 nan 0.000 0.474 253 L N 2.916 124.194 121.223 0.091 0.000 2.346 253 L HA 0.503 4.843 4.340 0.000 0.000 0.274 253 L C -0.321 176.549 176.870 0.001 0.000 1.007 253 L CA -1.184 53.655 54.840 -0.001 0.000 0.818 253 L CB 2.012 43.959 42.059 -0.187 0.000 1.284 253 L HN 0.656 nan 8.230 nan 0.000 0.424 254 E N 1.290 121.451 120.200 -0.064 0.000 2.214 254 E HA 0.131 4.481 4.350 0.000 0.000 0.274 254 E C -0.621 175.911 176.600 -0.114 0.000 0.977 254 E CA -0.560 55.793 56.400 -0.079 0.000 0.827 254 E CB 1.385 31.011 29.700 -0.124 0.000 1.130 254 E HN 0.443 nan 8.360 nan 0.000 0.394 255 E N 2.283 122.432 120.200 -0.084 0.000 2.491 255 E HA 0.079 4.429 4.350 0.000 0.000 0.250 255 E C 0.234 176.749 176.600 -0.141 0.000 1.061 255 E CA 1.128 57.479 56.400 -0.081 0.000 0.942 255 E CB -0.341 29.336 29.700 -0.039 0.000 0.957 255 E HN 0.785 nan 8.360 nan 0.000 0.480 256 G N 4.281 113.002 108.800 -0.132 0.000 2.336 256 G HA2 -0.179 3.781 3.960 0.000 0.000 0.194 256 G HA3 -0.179 3.781 3.960 0.000 0.000 0.194 256 G C -0.128 174.687 174.900 -0.142 0.000 0.999 256 G CA -0.097 44.921 45.100 -0.137 0.000 0.669 256 G HN 0.604 nan 8.290 nan 0.000 0.482 257 D N 1.347 121.652 120.400 -0.159 0.000 2.357 257 D HA 0.525 5.165 4.640 0.000 0.000 0.242 257 D C 0.461 176.679 176.300 -0.136 0.000 1.153 257 D CA 0.441 54.355 54.000 -0.142 0.000 0.918 257 D CB 0.826 41.537 40.800 -0.148 0.000 1.181 257 D HN 0.534 nan 8.370 nan 0.000 0.435 258 E N 0.183 120.319 120.200 -0.106 0.000 2.266 258 E HA 0.462 4.812 4.350 0.000 0.000 0.268 258 E C -0.667 175.897 176.600 -0.061 0.000 0.879 258 E CA -0.679 55.668 56.400 -0.089 0.000 0.762 258 E CB 2.085 31.751 29.700 -0.057 0.000 1.199 258 E HN 0.179 nan 8.360 nan 0.000 0.422 259 L N 2.815 124.010 121.223 -0.047 0.000 2.317 259 L HA 0.431 4.771 4.340 0.000 0.000 0.281 259 L C -0.274 176.717 176.870 0.201 0.000 1.024 259 L CA -0.619 54.252 54.840 0.051 0.000 0.810 259 L CB 1.315 43.373 42.059 -0.001 0.000 1.240 259 L HN 0.551 nan 8.230 nan 0.000 0.427 260 Q N 3.198 123.119 119.800 0.203 0.000 2.379 260 Q HA 0.627 4.967 4.340 0.000 0.000 0.278 260 Q C -1.538 174.414 176.000 -0.080 0.000 1.068 260 Q CA -0.879 55.031 55.803 0.178 0.000 0.816 260 Q CB 2.991 31.845 28.738 0.194 0.000 1.387 260 Q HN 0.599 nan 8.270 nan 0.000 0.413 261 L N 1.940 122.987 121.223 -0.294 0.000 2.280 261 L HA 0.863 5.203 4.340 0.000 0.000 0.287 261 L C -1.332 175.382 176.870 -0.260 0.000 1.023 261 L CA -0.508 54.062 54.840 -0.450 0.000 0.819 261 L CB 1.163 42.702 42.059 -0.866 0.000 1.212 261 L HN 0.919 nan 8.230 nan 0.000 0.420 262 A N 6.364 128.991 122.820 -0.322 0.000 2.342 262 A HA 0.694 5.014 4.320 0.000 0.000 0.323 262 A C -0.741 176.684 177.584 -0.265 0.000 1.125 262 A CA -0.578 51.089 52.037 -0.616 0.000 0.785 262 A CB 1.035 19.550 19.000 -0.808 0.000 1.221 262 A HN 0.715 nan 8.150 nan 0.000 0.463 263 I N 4.142 124.565 120.570 -0.245 0.000 2.307 263 I HA 0.269 4.439 4.170 0.000 0.000 0.287 263 I C -1.893 174.259 176.117 0.058 0.000 1.054 263 I CA -1.928 59.372 61.300 -0.000 0.000 1.218 263 I CB 1.828 39.859 38.000 0.051 0.000 1.398 263 I HN 0.444 nan 8.210 nan 0.000 0.475 264 P HA 0.116 nan 4.420 nan 0.000 0.231 264 P C -0.603 176.616 177.300 -0.134 0.000 1.756 264 P CA 0.126 63.205 63.100 -0.035 0.000 0.990 264 P CB -0.096 31.610 31.700 0.009 0.000 1.973 265 R N 0.790 121.233 120.500 -0.094 0.000 2.561 265 R HA 0.281 4.621 4.340 0.000 0.000 0.266 265 R C -0.419 175.856 176.300 -0.042 0.000 1.091 265 R CA -0.753 55.304 56.100 -0.071 0.000 0.927 265 R CB 1.771 32.049 30.300 -0.036 0.000 1.240 265 R HN 0.241 nan 8.270 nan 0.000 0.449 266 E N 2.154 122.329 120.200 -0.041 0.000 2.344 266 E HA -0.003 4.347 4.350 0.000 0.000 0.270 266 E C -0.034 176.568 176.600 0.005 0.000 1.021 266 E CA -0.055 56.337 56.400 -0.013 0.000 0.887 266 E CB 0.430 30.120 29.700 -0.017 0.000 0.997 266 E HN 0.389 nan 8.360 nan 0.000 0.429 267 N N 1.519 120.230 118.700 0.017 0.000 2.688 267 N HA -0.219 4.521 4.740 0.000 0.000 0.258 267 N C -1.151 174.369 175.510 0.016 0.000 1.016 267 N CA 0.546 53.605 53.050 0.016 0.000 0.747 267 N CB -0.562 37.931 38.487 0.011 0.000 0.895 267 N HN 0.556 nan 8.380 nan 0.000 0.543 268 A N 1.385 124.218 122.820 0.022 0.000 2.498 268 A HA 0.136 4.456 4.320 0.000 0.000 0.239 268 A C 0.672 178.275 177.584 0.032 0.000 1.068 268 A CA 0.220 52.282 52.037 0.042 0.000 0.766 268 A CB 0.398 19.440 19.000 0.070 0.000 1.003 268 A HN 0.340 nan 8.150 nan 0.000 0.497 269 Q N 1.654 121.486 119.800 0.053 0.000 2.456 269 Q HA 0.419 4.759 4.340 0.000 0.000 0.234 269 Q C -0.178 175.836 176.000 0.024 0.000 1.061 269 Q CA 0.179 56.001 55.803 0.032 0.000 0.896 269 Q CB 0.394 29.155 28.738 0.038 0.000 1.233 269 Q HN 0.723 nan 8.270 nan 0.000 0.506 270 I N -2.385 118.157 120.570 -0.046 0.000 3.170 270 I HA 0.692 4.862 4.170 0.000 0.000 0.312 270 I C -0.116 175.934 176.117 -0.111 0.000 1.085 270 I CA -1.152 60.067 61.300 -0.135 0.000 0.999 270 I CB 2.133 39.976 38.000 -0.262 0.000 1.233 270 I HN 0.121 nan 8.210 nan 0.000 0.467 271 S N 1.299 116.920 115.700 -0.131 0.000 2.525 271 S HA 0.574 5.044 4.470 0.000 0.000 0.290 271 S C 0.022 174.570 174.600 -0.088 0.000 1.152 271 S CA -0.789 57.364 58.200 -0.078 0.000 1.072 271 S CB 0.928 64.100 63.200 -0.048 0.000 1.027 271 S HN 0.623 nan 8.310 nan 0.000 0.500 272 L N 3.192 124.380 121.223 -0.058 0.000 2.928 272 L HA 0.353 4.694 4.340 0.000 0.000 0.246 272 L C -0.325 176.548 176.870 0.005 0.000 1.239 272 L CA -0.247 54.560 54.840 -0.055 0.000 1.035 272 L CB 0.004 42.021 42.059 -0.071 0.000 1.360 272 L HN 0.528 nan 8.230 nan 0.000 0.529 273 D N 0.703 121.120 120.400 0.029 0.000 2.308 273 D HA 0.105 4.745 4.640 0.000 0.000 0.251 273 D C 1.238 177.613 176.300 0.125 0.000 1.127 273 D CA 0.121 54.161 54.000 0.066 0.000 0.876 273 D CB 2.266 43.103 40.800 0.061 0.000 1.176 273 D HN 0.167 nan 8.370 nan 0.000 0.446 274 G N 1.712 110.597 108.800 0.142 0.000 2.586 274 G HA2 -0.210 3.750 3.960 0.000 0.000 0.215 274 G HA3 -0.210 3.750 3.960 0.000 0.000 0.215 274 G C 0.828 175.878 174.900 0.249 0.000 1.128 274 G CA 0.285 45.511 45.100 0.210 0.000 0.774 274 G HN 0.500 nan 8.290 nan 0.000 0.543 275 D N -0.758 119.765 120.400 0.205 0.000 2.369 275 D HA 0.090 4.730 4.640 0.000 0.000 0.211 275 D C 1.436 177.937 176.300 0.336 0.000 1.077 275 D CA -0.083 54.038 54.000 0.202 0.000 0.842 275 D CB 0.406 41.275 40.800 0.115 0.000 0.947 275 D HN 0.167 nan 8.370 nan 0.000 0.509 276 V N -0.609 119.511 119.914 0.343 0.000 3.426 276 V HA 0.188 4.308 4.120 0.000 0.000 0.271 276 V C -0.259 175.921 176.094 0.143 0.000 1.530 276 V CA 0.738 63.198 62.300 0.267 0.000 1.021 276 V CB 0.970 32.871 31.823 0.131 0.000 0.824 276 V HN 0.126 nan 8.190 nan 0.000 0.432 277 T N 2.959 117.631 114.554 0.197 0.000 2.963 277 T HA 0.606 4.956 4.350 0.000 0.000 0.328 277 T C -0.971 173.935 174.700 0.343 0.000 1.048 277 T CA -0.184 61.947 62.100 0.052 0.000 1.033 277 T CB 0.485 69.344 68.868 -0.016 0.000 1.010 277 T HN 0.324 nan 8.240 nan 0.000 0.469 278 F N 1.099 121.216 119.950 0.278 0.000 2.664 278 F HA 0.934 5.461 4.527 0.000 0.000 0.317 278 F C -1.720 174.083 175.800 0.005 0.000 1.108 278 F CA -1.999 56.134 58.000 0.222 0.000 0.957 278 F CB 1.406 40.525 39.000 0.198 0.000 1.365 278 F HN 0.329 nan 8.300 nan 0.000 0.475 279 F N 0.657 120.395 119.950 -0.353 0.000 2.605 279 F HA 0.817 5.344 4.527 0.000 0.000 0.320 279 F C -0.771 174.607 175.800 -0.702 0.000 1.159 279 F CA -1.070 56.513 58.000 -0.695 0.000 0.999 279 F CB 1.791 40.042 39.000 -1.249 0.000 1.258 279 F HN 0.997 nan 8.300 nan 0.000 0.464 280 G N 2.448 110.503 108.800 -1.243 0.000 2.660 280 G HA2 0.842 4.802 3.960 0.000 0.000 0.290 280 G HA3 0.842 4.802 3.960 0.000 0.000 0.290 280 G C -2.382 171.805 174.900 -1.189 0.000 1.432 280 G CA -0.370 43.981 45.100 -1.249 0.000 0.807 280 G HN 1.164 nan 8.290 nan 0.000 0.485 281 A N -0.560 121.929 122.820 -0.552 0.000 2.475 281 A HA 0.845 5.166 4.320 0.000 0.000 0.301 281 A C -1.715 175.966 177.584 0.161 0.000 1.059 281 A CA -0.630 51.306 52.037 -0.168 0.000 0.710 281 A CB 2.100 20.951 19.000 -0.249 0.000 1.288 281 A HN 1.788 nan 8.150 nan 0.000 0.408 282 L N 0.862 122.312 121.223 0.377 0.000 2.410 282 L HA 0.636 4.977 4.340 0.000 0.000 0.270 282 L C -0.338 176.722 176.870 0.317 0.000 0.983 282 L CA -0.355 54.703 54.840 0.363 0.000 0.822 282 L CB 1.778 44.087 42.059 0.416 0.000 1.285 282 L HN 0.702 nan 8.230 nan 0.000 0.409 283 K N 5.230 125.705 120.400 0.125 0.000 2.276 283 K HA 0.493 4.813 4.320 0.000 0.000 0.285 283 K C -0.973 175.528 176.600 -0.165 0.000 1.062 283 K CA -0.472 55.632 56.287 -0.305 0.000 0.918 283 K CB 0.552 32.793 32.500 -0.431 0.000 1.055 283 K HN 0.751 nan 8.250 nan 0.000 0.477 284 L N 5.207 126.332 121.223 -0.163 0.000 2.417 284 L HA 0.210 4.550 4.340 0.000 0.000 0.268 284 L C 0.635 177.464 176.870 -0.067 0.000 1.158 284 L CA -0.627 54.182 54.840 -0.052 0.000 0.819 284 L CB 0.445 42.514 42.059 0.016 0.000 1.112 284 L HN 0.597 nan 8.230 nan 0.000 0.458 285 L N 0.000 121.201 121.223 -0.036 0.000 2.949 285 L HA 0.000 4.340 4.340 0.000 0.000 0.249 285 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 285 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502