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_v 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 0.000 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 143 T N 3.515 118.072 114.554 0.005 0.000 2.907 143 T HA 0.493 4.843 4.350 0.000 0.000 0.292 143 T C -0.711 173.996 174.700 0.012 0.000 1.043 143 T CA -0.530 61.577 62.100 0.011 0.000 1.003 143 T CB 2.412 71.292 68.868 0.020 0.000 1.084 143 T HN 0.684 nan 8.240 nan 0.000 0.483 144 Q N 2.357 122.169 119.800 0.020 0.000 2.421 144 Q HA 0.233 4.573 4.340 0.000 0.000 0.242 144 Q C -0.723 175.312 176.000 0.058 0.000 1.024 144 Q CA -0.680 55.138 55.803 0.024 0.000 0.891 144 Q CB 0.627 29.381 28.738 0.027 0.000 1.222 144 Q HN 0.514 nan 8.270 nan 0.000 0.483 145 D N 1.740 122.172 120.400 0.053 0.000 2.362 145 D HA 0.251 4.891 4.640 0.000 0.000 0.242 145 D C -0.116 176.259 176.300 0.125 0.000 1.132 145 D CA 0.050 54.103 54.000 0.088 0.000 0.907 145 D CB 0.822 41.669 40.800 0.079 0.000 1.195 145 D HN 0.598 nan 8.370 nan 0.000 0.429 146 C N -0.031 119.347 119.300 0.130 0.000 3.302 146 C HA 0.763 5.223 4.460 0.000 0.000 0.347 146 C C -1.174 173.755 174.990 -0.102 0.000 1.218 146 C CA -1.171 57.911 59.018 0.107 0.000 1.234 146 C CB 0.110 27.985 27.740 0.225 0.000 1.551 146 C HN 0.687 nan 8.230 nan 0.000 0.501 147 L N 1.303 122.367 121.223 -0.266 0.000 2.445 147 L HA 0.794 5.134 4.340 0.000 0.000 0.262 147 L C -0.998 175.499 176.870 -0.622 0.000 0.974 147 L CA -0.072 54.438 54.840 -0.550 0.000 0.822 147 L CB 2.027 43.868 42.059 -0.363 0.000 1.339 147 L HN 1.035 nan 8.230 nan 0.000 0.409 148 Q N 3.689 123.008 119.800 -0.802 0.000 2.372 148 Q HA 0.702 5.043 4.340 0.000 0.000 0.273 148 Q C -2.086 173.721 176.000 -0.321 0.000 1.078 148 Q CA -0.717 54.803 55.803 -0.471 0.000 0.806 148 Q CB 2.405 31.014 28.738 -0.215 0.000 1.332 148 Q HN 0.728 nan 8.270 nan 0.000 0.435 149 L N 4.373 125.432 121.223 -0.274 0.000 2.370 149 L HA 0.702 5.042 4.340 0.000 0.000 0.266 149 L C -0.463 176.457 176.870 0.083 0.000 1.002 149 L CA -1.059 53.694 54.840 -0.146 0.000 0.818 149 L CB 2.007 43.833 42.059 -0.388 0.000 1.325 149 L HN 0.671 nan 8.230 nan 0.000 0.418 150 I N -0.868 119.898 120.570 0.326 0.000 2.828 150 I HA 0.815 4.985 4.170 0.000 0.000 0.302 150 I C 0.027 176.483 176.117 0.564 0.000 1.101 150 I CA -1.011 60.574 61.300 0.475 0.000 1.031 150 I CB 2.070 40.251 38.000 0.302 0.000 1.231 150 I HN 0.626 nan 8.210 nan 0.000 0.427 151 A N 2.553 125.647 122.820 0.457 0.000 2.540 151 A HA 0.084 4.404 4.320 0.000 0.000 0.239 151 A C -0.243 177.394 177.584 0.089 0.000 1.061 151 A CA 0.318 52.425 52.037 0.118 0.000 0.758 151 A CB -0.159 18.834 19.000 -0.011 0.000 0.991 151 A HN 0.807 nan 8.150 nan 0.000 0.502 152 D N 1.742 122.147 120.400 0.008 0.000 2.467 152 D HA 0.290 4.930 4.640 0.000 0.000 0.220 152 D C 1.233 177.524 176.300 -0.015 0.000 1.103 152 D CA 0.346 54.358 54.000 0.020 0.000 0.886 152 D CB 0.305 41.118 40.800 0.023 0.000 1.025 152 D HN 0.386 nan 8.370 nan 0.000 0.514 153 S N 2.649 118.349 115.700 0.001 0.000 2.537 153 S HA -0.123 4.347 4.470 0.000 0.000 0.240 153 S C 1.139 175.734 174.600 -0.009 0.000 0.981 153 S CA 0.415 58.609 58.200 -0.009 0.000 0.948 153 S CB -0.004 63.200 63.200 0.006 0.000 0.759 153 S HN 0.465 nan 8.310 nan 0.000 0.531 154 E N 1.094 121.292 120.200 -0.003 0.000 2.479 154 E HA 0.183 4.533 4.350 0.000 0.000 0.193 154 E C -0.113 176.481 176.600 -0.010 0.000 1.049 154 E CA 0.271 56.669 56.400 -0.003 0.000 0.870 154 E CB 0.366 30.070 29.700 0.006 0.000 0.944 154 E HN 0.450 nan 8.360 nan 0.000 0.492 155 T N 2.123 116.664 114.554 -0.022 0.000 2.907 155 T HA 0.403 4.753 4.350 0.000 0.000 0.292 155 T C -2.577 172.098 174.700 -0.042 0.000 1.043 155 T CA -1.347 60.736 62.100 -0.030 0.000 1.003 155 T CB 2.660 71.507 68.868 -0.034 0.000 1.084 155 T HN -0.064 nan 8.240 nan 0.000 0.483 156 P HA 0.273 nan 4.420 nan 0.000 0.284 156 P C -0.195 177.074 177.300 -0.052 0.000 1.258 156 P CA -0.474 62.602 63.100 -0.039 0.000 0.824 156 P CB 0.312 31.997 31.700 -0.025 0.000 1.038 157 T N -0.290 114.230 114.554 -0.056 0.000 2.946 157 T HA 0.190 4.540 4.350 0.000 0.000 0.311 157 T C 0.694 175.382 174.700 -0.021 0.000 1.063 157 T CA -0.344 61.720 62.100 -0.060 0.000 1.139 157 T CB -0.283 68.554 68.868 -0.052 0.000 0.994 157 T HN 0.211 nan 8.240 nan 0.000 0.547 158 I N 2.958 123.528 120.570 0.000 0.000 2.371 158 I HA 0.162 4.332 4.170 0.000 0.000 0.290 158 I C 0.548 176.732 176.117 0.112 0.000 1.028 158 I CA -0.641 60.679 61.300 0.034 0.000 1.345 158 I CB 0.872 38.878 38.000 0.011 0.000 1.407 158 I HN 0.530 nan 8.210 nan 0.000 0.501 159 Q N 6.929 126.776 119.800 0.079 0.000 2.290 159 Q HA 0.382 4.722 4.340 0.000 0.000 0.259 159 Q C -0.575 175.493 176.000 0.113 0.000 0.941 159 Q CA -0.357 55.511 55.803 0.109 0.000 0.912 159 Q CB 2.107 30.881 28.738 0.060 0.000 1.244 159 Q HN 0.516 nan 8.270 nan 0.000 0.441 160 K N 0.859 121.378 120.400 0.198 0.000 3.278 160 K HA 0.279 4.599 4.320 0.000 0.000 0.200 160 K C -0.299 176.425 176.600 0.207 0.000 1.107 160 K CA -0.265 56.124 56.287 0.171 0.000 0.923 160 K CB 1.043 33.632 32.500 0.149 0.000 0.787 160 K HN 0.930 nan 8.250 nan 0.000 0.481 161 G N 1.010 109.890 108.800 0.132 0.000 3.106 161 G HA2 -0.286 3.675 3.960 0.000 0.000 0.352 161 G HA3 -0.286 3.675 3.960 0.000 0.000 0.352 161 G C 0.377 175.318 174.900 0.068 0.000 0.563 161 G CA 0.386 45.537 45.100 0.086 0.000 0.945 161 G HN 0.361 nan 8.290 nan 0.000 0.470 162 S N 0.236 115.914 115.700 -0.037 0.000 1.707 162 S HA -0.264 4.206 4.470 0.000 0.000 0.235 162 S C 0.812 175.223 174.600 -0.316 0.000 0.875 162 S CA 2.081 60.147 58.200 -0.225 0.000 1.437 162 S CB -1.253 61.724 63.200 -0.372 0.000 1.819 162 S HN 1.366 nan 8.310 nan 0.000 0.531 163 Y N 1.083 121.410 120.300 0.044 0.000 2.496 163 Y HA 0.639 5.189 4.550 0.000 0.000 0.331 163 Y C 0.532 176.446 175.900 0.023 0.000 1.140 163 Y CA -0.592 57.501 58.100 -0.013 0.000 1.166 163 Y CB 1.683 40.133 38.460 -0.017 0.000 1.249 163 Y HN 0.001 nan 8.280 nan 0.000 0.479 164 T N 2.974 117.565 114.554 0.062 0.000 2.841 164 T HA 0.495 4.845 4.350 0.000 0.000 0.285 164 T C -1.276 173.347 174.700 -0.129 0.000 0.991 164 T CA -0.684 61.450 62.100 0.057 0.000 0.966 164 T CB 0.260 69.136 68.868 0.015 0.000 0.962 164 T HN 0.204 nan 8.240 nan 0.000 0.438 165 F N 1.587 121.510 119.950 -0.044 0.000 2.450 165 F HA 0.569 5.096 4.527 0.000 0.000 0.332 165 F C 0.332 175.979 175.800 -0.255 0.000 1.093 165 F CA -1.159 56.771 58.000 -0.117 0.000 1.003 165 F CB 1.180 40.127 39.000 -0.090 0.000 1.151 165 F HN 0.190 nan 8.300 nan 0.000 0.474 166 V N 4.583 124.312 119.914 -0.307 0.000 2.583 166 V HA 0.247 4.367 4.120 0.000 0.000 0.287 166 V C -2.001 173.578 176.094 -0.859 0.000 1.051 166 V CA -1.609 60.281 62.300 -0.685 0.000 1.010 166 V CB 0.972 32.075 31.823 -1.199 0.000 0.988 166 V HN 0.492 nan 8.190 nan 0.000 0.478 167 P HA 0.142 nan 4.420 nan 0.000 0.284 167 P C -0.900 176.177 177.300 -0.373 0.000 1.343 167 P CA -0.363 62.517 63.100 -0.367 0.000 0.826 167 P CB 0.223 31.809 31.700 -0.190 0.000 0.956 168 W N 4.054 125.378 121.300 0.041 0.000 2.237 168 W HA 0.450 5.111 4.660 0.000 0.000 0.335 168 W C 0.143 176.683 176.519 0.035 0.000 1.230 168 W CA -0.768 56.606 57.345 0.049 0.000 1.253 168 W CB 0.765 30.270 29.460 0.074 0.000 1.129 168 W HN 0.205 nan 8.180 nan 0.000 0.590 169 L N 3.693 125.132 121.223 0.361 0.000 2.410 169 L HA 0.461 4.801 4.340 0.000 0.000 0.270 169 L C -0.982 175.990 176.870 0.171 0.000 0.983 169 L CA -1.070 53.890 54.840 0.201 0.000 0.822 169 L CB 1.306 43.458 42.059 0.155 0.000 1.285 169 L HN 0.363 nan 8.230 nan 0.000 0.409 170 L N 3.371 124.654 121.223 0.101 0.000 2.534 170 L HA 0.184 4.524 4.340 0.000 0.000 0.271 170 L C 1.194 178.104 176.870 0.066 0.000 1.178 170 L CA 1.036 55.903 54.840 0.044 0.000 0.907 170 L CB 1.002 43.070 42.059 0.016 0.000 1.164 170 L HN 0.899 nan 8.230 nan 0.000 0.482 171 S N 5.111 120.842 115.700 0.051 0.000 2.356 171 S HA 0.211 4.681 4.470 0.000 0.000 0.219 171 S C 0.026 174.769 174.600 0.238 0.000 1.036 171 S CA 0.684 58.967 58.200 0.140 0.000 0.965 171 S CB -0.046 63.253 63.200 0.165 0.000 0.864 171 S HN 0.684 nan 8.310 nan 0.000 0.471 172 F N -0.176 119.780 119.950 0.009 0.000 2.725 172 F HA 0.597 5.124 4.527 0.000 0.000 0.311 172 F C -1.397 174.402 175.800 -0.002 0.000 1.121 172 F CA -1.191 56.813 58.000 0.006 0.000 0.978 172 F CB 0.886 39.891 39.000 0.009 0.000 1.274 172 F HN -0.063 nan 8.300 nan 0.000 0.440 173 K N 3.885 124.291 120.400 0.010 0.000 2.507 173 K HA 0.579 4.899 4.320 0.000 0.000 0.252 173 K C -1.707 174.973 176.600 0.134 0.000 0.943 173 K CA -0.759 55.476 56.287 -0.088 0.000 0.808 173 K CB 1.937 34.399 32.500 -0.062 0.000 1.142 173 K HN 1.018 nan 8.250 nan 0.000 0.426 174 R N 3.083 123.674 120.500 0.153 0.000 2.534 174 R HA 0.507 4.847 4.340 0.000 0.000 0.301 174 R C -0.371 175.995 176.300 0.109 0.000 0.961 174 R CA 0.462 56.681 56.100 0.198 0.000 0.871 174 R CB 1.506 31.999 30.300 0.321 0.000 1.170 174 R HN 0.959 nan 8.270 nan 0.000 0.446 175 G N 1.430 110.278 108.800 0.080 0.000 2.615 175 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 175 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 175 G C 0.053 174.978 174.900 0.042 0.000 1.339 175 G CA 0.012 45.147 45.100 0.058 0.000 0.884 175 G HN 0.762 nan 8.290 nan 0.000 0.559 176 S N -1.666 114.057 115.700 0.039 0.000 2.733 176 S HA 0.597 5.067 4.470 0.000 0.000 0.247 176 S C 2.007 176.629 174.600 0.037 0.000 1.043 176 S CA 1.106 59.324 58.200 0.030 0.000 1.066 176 S CB 0.868 64.083 63.200 0.025 0.000 1.045 176 S HN 2.128 nan 8.310 nan 0.000 0.586 177 A N 1.501 124.360 122.820 0.065 0.000 2.016 177 A HA 0.485 4.805 4.320 0.000 0.000 0.217 177 A C 0.732 178.369 177.584 0.089 0.000 1.162 177 A CA 0.549 52.653 52.037 0.112 0.000 0.662 177 A CB -0.241 18.872 19.000 0.188 0.000 0.812 177 A HN 0.547 nan 8.150 nan 0.000 0.450 178 L N -0.854 120.393 121.223 0.040 0.000 2.354 178 L HA 0.623 4.963 4.340 0.000 0.000 0.269 178 L C -0.474 176.350 176.870 -0.076 0.000 1.005 178 L CA -0.518 54.293 54.840 -0.049 0.000 0.819 178 L CB 2.148 44.160 42.059 -0.078 0.000 1.311 178 L HN 0.203 nan 8.230 nan 0.000 0.423 179 E N 0.693 120.830 120.200 -0.105 0.000 2.408 179 E HA 0.264 4.614 4.350 0.000 0.000 0.275 179 E C -1.603 174.932 176.600 -0.108 0.000 0.935 179 E CA -0.765 55.581 56.400 -0.089 0.000 0.775 179 E CB 2.944 32.609 29.700 -0.060 0.000 1.277 179 E HN 0.457 nan 8.360 nan 0.000 0.455 180 E N 2.345 122.494 120.200 -0.085 0.000 2.197 180 E HA 0.225 4.575 4.350 0.000 0.000 0.281 180 E C -1.251 175.327 176.600 -0.037 0.000 0.995 180 E CA -0.303 56.055 56.400 -0.069 0.000 0.808 180 E CB 1.142 30.815 29.700 -0.046 0.000 1.093 180 E HN 0.281 nan 8.360 nan 0.000 0.394 181 K N 4.401 124.785 120.400 -0.026 0.000 2.637 181 K HA 0.100 4.420 4.320 0.000 0.000 0.248 181 K C -1.063 175.537 176.600 -0.000 0.000 0.971 181 K CA -0.273 56.004 56.287 -0.017 0.000 0.858 181 K CB 0.731 33.212 32.500 -0.032 0.000 1.170 181 K HN 0.657 nan 8.250 nan 0.000 0.443 182 E N 3.216 123.420 120.200 0.005 0.000 2.228 182 E HA -0.349 4.001 4.350 0.000 0.000 0.213 182 E C -0.467 176.152 176.600 0.033 0.000 1.282 182 E CA 0.711 57.114 56.400 0.005 0.000 0.707 182 E CB -1.116 28.572 29.700 -0.020 0.000 1.150 182 E HN 0.905 nan 8.360 nan 0.000 0.362 183 N N -0.660 118.092 118.700 0.087 0.000 2.741 183 N HA -0.210 4.530 4.740 0.000 0.000 0.251 183 N C -0.691 174.984 175.510 0.274 0.000 1.112 183 N CA 1.792 54.964 53.050 0.203 0.000 0.750 183 N CB -0.167 38.409 38.487 0.148 0.000 1.119 183 N HN 0.357 nan 8.380 nan 0.000 0.561 184 K N 0.007 120.494 120.400 0.144 0.000 2.433 184 K HA 0.578 4.898 4.320 0.000 0.000 0.252 184 K C -0.293 176.310 176.600 0.004 0.000 1.015 184 K CA -0.690 55.672 56.287 0.125 0.000 0.860 184 K CB 1.645 34.187 32.500 0.071 0.000 1.359 184 K HN -0.009 nan 8.250 nan 0.000 0.452 185 I N 2.544 123.077 120.570 -0.062 0.000 2.315 185 I HA 0.192 4.362 4.170 0.000 0.000 0.291 185 I C -0.814 175.199 176.117 -0.173 0.000 1.006 185 I CA -0.857 60.319 61.300 -0.207 0.000 1.265 185 I CB 1.005 38.750 38.000 -0.424 0.000 1.387 185 I HN 0.251 nan 8.210 nan 0.000 0.475 186 L N 8.531 129.660 121.223 -0.157 0.000 2.282 186 L HA 0.464 4.804 4.340 0.000 0.000 0.288 186 L C -0.412 176.356 176.870 -0.170 0.000 1.033 186 L CA -0.274 54.482 54.840 -0.140 0.000 0.807 186 L CB 1.533 43.535 42.059 -0.095 0.000 1.209 186 L HN 0.265 nan 8.230 nan 0.000 0.423 187 V N 6.293 126.090 119.914 -0.195 0.000 2.498 187 V HA 0.345 4.465 4.120 0.000 0.000 0.279 187 V C 0.738 176.771 176.094 -0.101 0.000 1.048 187 V CA -0.414 61.761 62.300 -0.207 0.000 0.967 187 V CB 1.042 32.695 31.823 -0.284 0.000 0.988 187 V HN 0.774 nan 8.190 nan 0.000 0.473 188 K N 2.735 123.111 120.400 -0.039 0.000 2.402 188 K HA 0.374 4.694 4.320 0.000 0.000 0.204 188 K C 0.002 176.618 176.600 0.027 0.000 1.056 188 K CA 0.102 56.383 56.287 -0.010 0.000 1.069 188 K CB 1.210 33.707 32.500 -0.005 0.000 0.888 188 K HN 0.693 nan 8.250 nan 0.000 0.546 189 E N 0.984 121.232 120.200 0.079 0.000 2.287 189 E HA 0.177 4.528 4.350 0.000 0.000 0.274 189 E C -1.228 175.465 176.600 0.156 0.000 0.896 189 E CA -0.237 56.223 56.400 0.099 0.000 0.788 189 E CB 1.885 31.647 29.700 0.103 0.000 1.244 189 E HN -0.141 nan 8.360 nan 0.000 0.408 190 T N 1.547 116.150 114.554 0.082 0.000 2.946 190 T HA 0.453 4.803 4.350 0.000 0.000 0.311 190 T C 0.350 175.093 174.700 0.072 0.000 1.063 190 T CA 0.516 62.662 62.100 0.077 0.000 1.139 190 T CB 0.804 69.680 68.868 0.013 0.000 0.994 190 T HN 0.721 nan 8.240 nan 0.000 0.547 191 G N 1.101 109.948 108.800 0.078 0.000 2.317 191 G HA2 0.367 4.327 3.960 0.000 0.000 0.293 191 G HA3 0.367 4.327 3.960 0.000 0.000 0.293 191 G C -2.247 172.555 174.900 -0.164 0.000 1.287 191 G CA -0.987 44.041 45.100 -0.120 0.000 0.850 191 G HN 0.486 nan 8.290 nan 0.000 0.515 192 Y N -0.113 120.128 120.300 -0.099 0.000 2.326 192 Y HA 0.733 5.283 4.550 0.000 0.000 0.337 192 Y C -0.126 175.684 175.900 -0.151 0.000 1.023 192 Y CA -0.292 57.819 58.100 0.018 0.000 1.143 192 Y CB 1.305 39.776 38.460 0.018 0.000 1.183 192 Y HN 0.369 nan 8.280 nan 0.000 0.485 193 F N 2.839 122.940 119.950 0.252 0.000 2.561 193 F HA 0.422 4.949 4.527 0.000 0.000 0.321 193 F C -0.831 175.141 175.800 0.287 0.000 1.065 193 F CA -1.481 56.649 58.000 0.216 0.000 0.934 193 F CB 1.316 40.384 39.000 0.113 0.000 1.215 193 F HN 0.259 nan 8.300 nan 0.000 0.471 194 F N 4.165 124.312 119.950 0.328 0.000 2.332 194 F HA 0.656 5.183 4.527 0.000 0.000 0.368 194 F C -0.858 175.112 175.800 0.283 0.000 1.110 194 F CA -1.062 57.091 58.000 0.254 0.000 1.087 194 F CB 0.153 39.267 39.000 0.190 0.000 1.235 194 F HN 0.238 nan 8.300 nan 0.000 0.470 195 I N 7.564 127.968 120.570 -0.277 0.000 2.437 195 I HA 0.375 4.545 4.170 0.000 0.000 0.298 195 I C -1.062 174.757 176.117 -0.497 0.000 0.984 195 I CA -1.049 60.089 61.300 -0.270 0.000 1.214 195 I CB 1.385 39.384 38.000 -0.001 0.000 1.365 195 I HN 0.595 nan 8.210 nan 0.000 0.469 196 Y N 2.666 122.726 120.300 -0.400 0.000 2.562 196 Y HA 0.917 5.467 4.550 0.000 0.000 0.345 196 Y C -0.517 175.295 175.900 -0.147 0.000 1.045 196 Y CA -1.210 56.638 58.100 -0.419 0.000 1.028 196 Y CB 1.832 40.091 38.460 -0.335 0.000 1.297 196 Y HN 0.629 nan 8.280 nan 0.000 0.463 197 G N 1.745 110.400 108.800 -0.242 0.000 2.768 197 G HA2 0.484 4.444 3.960 0.000 0.000 0.297 197 G HA3 0.484 4.444 3.960 0.000 0.000 0.297 197 G C -2.583 172.094 174.900 -0.372 0.000 1.430 197 G CA -0.948 44.020 45.100 -0.221 0.000 1.030 197 G HN 0.887 nan 8.290 nan 0.000 0.553 198 Q N 0.827 120.282 119.800 -0.575 0.000 2.359 198 Q HA 0.735 5.075 4.340 0.000 0.000 0.274 198 Q C -1.745 173.966 176.000 -0.481 0.000 1.074 198 Q CA -0.729 54.791 55.803 -0.472 0.000 0.810 198 Q CB 2.912 31.322 28.738 -0.546 0.000 1.342 198 Q HN 0.477 nan 8.270 nan 0.000 0.427 199 V N 3.412 123.159 119.914 -0.279 0.000 2.789 199 V HA 0.444 4.565 4.120 0.000 0.000 0.311 199 V C -1.175 174.714 176.094 -0.341 0.000 1.073 199 V CA -0.916 61.151 62.300 -0.389 0.000 0.921 199 V CB 1.852 33.314 31.823 -0.602 0.000 1.009 199 V HN 0.771 nan 8.190 nan 0.000 0.426 200 L N 4.980 125.994 121.223 -0.349 0.000 2.262 200 L HA 0.569 4.909 4.340 0.000 0.000 0.288 200 L C -1.055 175.623 176.870 -0.320 0.000 1.035 200 L CA -0.070 54.652 54.840 -0.198 0.000 0.820 200 L CB 0.300 42.316 42.059 -0.072 0.000 1.204 200 L HN 0.539 nan 8.230 nan 0.000 0.424 201 Y N 2.557 122.864 120.300 0.011 0.000 2.313 201 Y HA 0.418 4.968 4.550 0.000 0.000 0.332 201 Y C 1.380 177.280 175.900 -0.000 0.000 1.071 201 Y CA 0.012 58.111 58.100 -0.001 0.000 1.169 201 Y CB 1.442 39.898 38.460 -0.006 0.000 1.192 201 Y HN 0.674 nan 8.280 nan 0.000 0.487 202 T N -2.351 112.275 114.554 0.120 0.000 3.288 202 T HA 0.125 4.475 4.350 0.000 0.000 0.293 202 T C -0.356 174.387 174.700 0.072 0.000 1.008 202 T CA -0.553 61.591 62.100 0.074 0.000 0.929 202 T CB -0.152 68.736 68.868 0.033 0.000 1.152 202 T HN 0.511 nan 8.240 nan 0.000 0.517 203 D N 1.270 121.733 120.400 0.104 0.000 2.255 203 D HA 0.310 4.950 4.640 0.000 0.000 0.249 203 D C 0.724 177.051 176.300 0.045 0.000 1.078 203 D CA -0.383 53.660 54.000 0.072 0.000 0.896 203 D CB 1.999 42.851 40.800 0.087 0.000 1.194 203 D HN 0.033 nan 8.370 nan 0.000 0.429 204 K N 0.628 121.050 120.400 0.035 0.000 2.418 204 K HA 0.049 4.369 4.320 0.000 0.000 0.195 204 K C 0.327 176.950 176.600 0.038 0.000 1.035 204 K CA 0.228 56.534 56.287 0.033 0.000 1.003 204 K CB -0.022 32.496 32.500 0.031 0.000 0.793 204 K HN 0.346 nan 8.250 nan 0.000 0.494 205 T N 1.044 115.618 114.554 0.033 0.000 2.939 205 T HA -0.127 4.223 4.350 0.000 0.000 0.319 205 T C 0.925 175.657 174.700 0.053 0.000 1.082 205 T CA 0.582 62.718 62.100 0.059 0.000 1.133 205 T CB 0.166 69.045 68.868 0.018 0.000 1.019 205 T HN 0.400 nan 8.240 nan 0.000 0.548 206 Y N 1.445 121.722 120.300 -0.038 0.000 2.241 206 Y HA 0.152 4.702 4.550 0.000 0.000 0.286 206 Y C 0.639 176.505 175.900 -0.057 0.000 1.166 206 Y CA 0.549 58.625 58.100 -0.040 0.000 1.203 206 Y CB 0.060 38.499 38.460 -0.035 0.000 0.977 206 Y HN 0.605 nan 8.280 nan 0.000 0.529 207 A N 1.403 123.682 122.820 -0.902 0.000 2.437 207 A HA 0.652 4.972 4.320 0.000 0.000 0.293 207 A C -0.948 176.298 177.584 -0.563 0.000 1.038 207 A CA -0.926 50.625 52.037 -0.811 0.000 0.708 207 A CB 1.066 19.367 19.000 -1.164 0.000 1.251 207 A HN 0.201 nan 8.150 nan 0.000 0.409 208 M N 0.960 120.257 119.600 -0.505 0.000 2.777 208 M HA 0.895 5.375 4.480 0.000 0.000 0.307 208 M C 0.480 176.300 176.300 -0.802 0.000 1.228 208 M CA -0.158 54.739 55.300 -0.672 0.000 0.871 208 M CB 1.663 33.750 32.600 -0.855 0.000 1.721 208 M HN 1.608 nan 8.290 nan 0.000 0.487 209 G N 0.203 108.438 108.800 -0.940 0.000 2.337 209 G HA2 0.460 4.420 3.960 0.000 0.000 0.298 209 G HA3 0.460 4.420 3.960 0.000 0.000 0.298 209 G C -2.005 172.828 174.900 -0.111 0.000 1.335 209 G CA -0.788 43.994 45.100 -0.531 0.000 0.875 209 G HN 1.084 nan 8.290 nan 0.000 0.579 210 H N -2.078 116.995 119.070 0.006 0.000 2.960 210 H HA 0.841 5.397 4.556 0.000 0.000 0.338 210 H C -0.933 174.374 175.328 -0.035 0.000 1.261 210 H CA -1.302 54.750 56.048 0.006 0.000 1.136 210 H CB 1.563 31.345 29.762 0.034 0.000 1.875 210 H HN 0.556 nan 8.280 nan 0.000 0.550 211 L N 1.374 122.640 121.223 0.072 0.000 2.362 211 L HA 0.478 4.818 4.340 0.000 0.000 0.275 211 L C -0.754 176.124 176.870 0.013 0.000 0.998 211 L CA -0.844 54.005 54.840 0.016 0.000 0.820 211 L CB 2.112 44.159 42.059 -0.019 0.000 1.270 211 L HN 0.525 nan 8.230 nan 0.000 0.415 212 I N 3.212 123.815 120.570 0.055 0.000 2.306 212 I HA 0.258 4.428 4.170 0.000 0.000 0.288 212 I C -0.157 175.973 176.117 0.023 0.000 1.036 212 I CA -0.154 61.177 61.300 0.051 0.000 1.221 212 I CB 1.005 39.141 38.000 0.226 0.000 1.385 212 I HN 0.650 nan 8.210 nan 0.000 0.472 213 Q N 5.949 125.745 119.800 -0.006 0.000 2.248 213 Q HA 0.596 4.936 4.340 0.000 0.000 0.263 213 Q C -0.433 175.562 176.000 -0.008 0.000 1.007 213 Q CA -0.973 54.813 55.803 -0.028 0.000 0.877 213 Q CB 2.769 31.479 28.738 -0.045 0.000 1.315 213 Q HN 0.479 nan 8.270 nan 0.000 0.454 214 R N 1.145 121.622 120.500 -0.038 0.000 2.480 214 R HA 0.315 4.655 4.340 0.000 0.000 0.306 214 R C -1.186 175.090 176.300 -0.041 0.000 0.958 214 R CA -0.565 55.509 56.100 -0.042 0.000 0.861 214 R CB 0.936 31.199 30.300 -0.062 0.000 1.171 214 R HN 0.487 nan 8.270 nan 0.000 0.445 215 K N 4.401 124.776 120.400 -0.042 0.000 2.300 215 K HA 0.203 4.523 4.320 0.000 0.000 0.264 215 K C -0.626 175.943 176.600 -0.052 0.000 1.083 215 K CA -0.486 55.777 56.287 -0.040 0.000 0.958 215 K CB 1.456 33.933 32.500 -0.037 0.000 1.318 215 K HN 0.391 nan 8.250 nan 0.000 0.448 216 K N 1.272 121.647 120.400 -0.041 0.000 2.489 216 K HA -0.047 4.273 4.320 0.000 0.000 0.278 216 K C 1.021 177.589 176.600 -0.053 0.000 1.000 216 K CA -0.200 56.062 56.287 -0.041 0.000 1.012 216 K CB 1.070 33.569 32.500 -0.001 0.000 0.903 216 K HN 0.256 nan 8.250 nan 0.000 0.485 217 V N 3.751 123.605 119.914 -0.099 0.000 2.878 217 V HA -0.067 4.053 4.120 0.000 0.000 0.250 217 V C 0.105 176.200 176.094 0.002 0.000 1.075 217 V CA 0.969 63.206 62.300 -0.105 0.000 1.096 217 V CB -0.189 31.504 31.823 -0.216 0.000 0.724 217 V HN 0.655 nan 8.190 nan 0.000 0.467 218 H N -0.521 118.502 119.070 -0.079 0.000 2.504 218 H HA 0.622 5.178 4.556 0.000 0.000 0.322 218 H C -1.004 174.211 175.328 -0.189 0.000 1.055 218 H CA -0.764 55.189 56.048 -0.158 0.000 1.231 218 H CB 1.696 31.428 29.762 -0.049 0.000 1.417 218 H HN 0.169 nan 8.280 nan 0.000 0.472 219 V N 4.909 124.665 119.914 -0.264 0.000 2.638 219 V HA 0.299 4.419 4.120 0.000 0.000 0.306 219 V C -0.864 174.961 176.094 -0.448 0.000 1.052 219 V CA -0.821 61.358 62.300 -0.203 0.000 0.885 219 V CB 1.447 33.211 31.823 -0.098 0.000 0.999 219 V HN 0.544 nan 8.190 nan 0.000 0.424 220 F N 1.942 121.898 119.950 0.010 0.000 2.508 220 F HA 0.783 5.310 4.527 0.000 0.000 0.325 220 F C 1.190 176.990 175.800 0.000 0.000 1.090 220 F CA 0.429 58.428 58.000 -0.002 0.000 0.945 220 F CB 1.810 40.807 39.000 -0.005 0.000 1.156 220 F HN 0.838 nan 8.300 nan 0.000 0.463 221 G N 2.348 111.247 108.800 0.166 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 0.579 175.517 174.900 0.064 0.000 1.306 221 G CA 0.814 45.972 45.100 0.097 0.000 1.002 221 G HN 0.888 nan 8.290 nan 0.000 0.545 222 D N 1.648 122.083 120.400 0.058 0.000 2.352 222 D HA 0.166 4.806 4.640 0.000 0.000 0.236 222 D C 0.722 177.049 176.300 0.045 0.000 1.148 222 D CA 0.476 54.500 54.000 0.041 0.000 0.844 222 D CB -0.305 40.514 40.800 0.031 0.000 0.933 222 D HN 0.677 nan 8.370 nan 0.000 0.507 223 E N 0.183 120.422 120.200 0.066 0.000 2.418 223 E HA 0.175 4.525 4.350 0.000 0.000 0.261 223 E C -0.095 176.529 176.600 0.040 0.000 1.070 223 E CA -0.193 56.246 56.400 0.066 0.000 0.931 223 E CB 1.079 30.844 29.700 0.108 0.000 0.954 223 E HN 0.263 nan 8.360 nan 0.000 0.439 224 L N 1.970 123.212 121.223 0.032 0.000 2.289 224 L HA 0.066 4.406 4.340 0.000 0.000 0.285 224 L C 1.452 178.331 176.870 0.013 0.000 1.049 224 L CA -0.188 54.663 54.840 0.019 0.000 0.804 224 L CB 1.423 43.490 42.059 0.014 0.000 1.195 224 L HN 0.614 nan 8.230 nan 0.000 0.428 225 S N 2.760 118.463 115.700 0.004 0.000 2.453 225 S HA -0.022 4.448 4.470 0.000 0.000 0.231 225 S C 0.321 174.915 174.600 -0.011 0.000 1.005 225 S CA 0.179 58.376 58.200 -0.005 0.000 0.949 225 S CB -0.065 63.127 63.200 -0.014 0.000 0.774 225 S HN 0.396 nan 8.310 nan 0.000 0.510 226 L N 2.198 123.415 121.223 -0.010 0.000 2.305 226 L HA 0.635 4.975 4.340 0.000 0.000 0.284 226 L C -1.128 175.728 176.870 -0.022 0.000 1.013 226 L CA -0.553 54.275 54.840 -0.019 0.000 0.819 226 L CB 1.785 43.832 42.059 -0.021 0.000 1.227 226 L HN 0.020 nan 8.230 nan 0.000 0.417 227 V N 3.410 123.303 119.914 -0.035 0.000 2.555 227 V HA 0.487 4.607 4.120 0.000 0.000 0.302 227 V C -0.029 176.021 176.094 -0.072 0.000 1.038 227 V CA -0.609 61.663 62.300 -0.048 0.000 0.887 227 V CB 2.134 33.926 31.823 -0.052 0.000 0.991 227 V HN 0.763 nan 8.190 nan 0.000 0.434 228 T N 6.140 120.647 114.554 -0.078 0.000 2.727 228 T HA 0.394 4.744 4.350 0.000 0.000 0.298 228 T C 1.178 175.766 174.700 -0.188 0.000 0.942 228 T CA -0.187 61.855 62.100 -0.098 0.000 0.997 228 T CB 0.772 69.604 68.868 -0.060 0.000 0.917 228 T HN 0.418 nan 8.240 nan 0.000 0.487 229 L N 2.331 123.377 121.223 -0.295 0.000 2.049 229 L HA 0.267 4.607 4.340 0.000 0.000 0.203 229 L C -0.138 176.134 176.870 -0.997 0.000 1.074 229 L CA 1.141 55.548 54.840 -0.722 0.000 0.749 229 L CB 0.037 41.560 42.059 -0.894 0.000 0.907 229 L HN 0.533 nan 8.230 nan 0.000 0.439 230 F N -0.983 118.962 119.950 -0.009 0.000 2.601 230 F HA 0.497 5.024 4.527 0.000 0.000 0.309 230 F C -0.260 175.510 175.800 -0.049 0.000 1.089 230 F CA -1.023 56.965 58.000 -0.021 0.000 0.940 230 F CB 1.455 40.442 39.000 -0.021 0.000 1.273 230 F HN -0.141 nan 8.300 nan 0.000 0.450 231 R N 0.969 121.534 120.500 0.108 0.000 2.574 231 R HA 0.797 5.137 4.340 0.000 0.000 0.288 231 R C -1.943 174.292 176.300 -0.107 0.000 1.004 231 R CA -0.506 55.573 56.100 -0.035 0.000 0.895 231 R CB 1.382 31.653 30.300 -0.047 0.000 1.191 231 R HN 0.801 nan 8.270 nan 0.000 0.444 232 c N 4.735 123.153 118.600 -0.303 0.000 2.366 232 c HA 0.788 5.358 4.570 0.000 0.000 0.345 232 c C -0.050 173.859 174.090 -0.301 0.000 1.209 232 c CA -0.495 55.647 56.329 -0.312 0.000 2.050 232 c CB 0.313 42.513 42.510 -0.517 0.000 2.359 232 c HN 0.919 nan 8.230 nan 0.000 0.527 233 I N 4.926 125.378 120.570 -0.197 0.000 2.710 233 I HA 0.400 4.570 4.170 0.000 0.000 0.290 233 I C -1.765 174.247 176.117 -0.175 0.000 1.318 233 I CA -0.150 61.017 61.300 -0.222 0.000 1.045 233 I CB 1.758 39.642 38.000 -0.193 0.000 1.307 233 I HN 0.578 nan 8.210 nan 0.000 0.424 234 Q N 5.585 125.249 119.800 -0.227 0.000 2.347 234 Q HA 0.440 4.780 4.340 0.000 0.000 0.271 234 Q C -1.281 174.603 176.000 -0.193 0.000 1.064 234 Q CA -0.868 54.840 55.803 -0.158 0.000 0.800 234 Q CB 2.667 31.349 28.738 -0.092 0.000 1.304 234 Q HN 0.611 nan 8.270 nan 0.000 0.438 235 N N 2.266 120.888 118.700 -0.130 0.000 2.513 235 N HA 0.283 5.023 4.740 0.000 0.000 0.268 235 N C -0.319 175.144 175.510 -0.079 0.000 1.180 235 N CA 0.219 53.196 53.050 -0.121 0.000 0.948 235 N CB 0.708 39.164 38.487 -0.051 0.000 1.083 235 N HN 0.392 nan 8.380 nan 0.000 0.455 236 M N 2.359 121.914 119.600 -0.074 0.000 2.578 236 M HA 0.508 4.988 4.480 0.000 0.000 0.321 236 M C -1.975 174.330 176.300 0.007 0.000 1.182 236 M CA -1.978 53.306 55.300 -0.028 0.000 0.965 236 M CB 1.055 33.634 32.600 -0.034 0.000 1.694 236 M HN 0.301 nan 8.290 nan 0.000 0.461 237 P HA 0.372 nan 4.420 nan 0.000 0.297 237 P C -0.440 176.876 177.300 0.027 0.000 1.307 237 P CA -0.244 62.870 63.100 0.024 0.000 0.773 237 P CB 1.337 33.050 31.700 0.022 0.000 1.265 238 E N -1.217 118.999 120.200 0.026 0.000 2.472 238 E HA 0.079 4.429 4.350 0.000 0.000 0.196 238 E C -0.182 176.431 176.600 0.022 0.000 1.033 238 E CA 0.397 56.813 56.400 0.025 0.000 0.886 238 E CB 0.258 29.972 29.700 0.023 0.000 0.944 238 E HN 0.512 nan 8.360 nan 0.000 0.492 239 T N -1.105 113.462 114.554 0.021 0.000 2.881 239 T HA 0.456 4.806 4.350 0.000 0.000 0.291 239 T C 0.060 174.773 174.700 0.021 0.000 0.990 239 T CA -0.825 61.286 62.100 0.019 0.000 0.976 239 T CB 1.129 70.007 68.868 0.016 0.000 0.970 239 T HN 0.102 nan 8.240 nan 0.000 0.438 240 L N 0.582 121.818 121.223 0.022 0.000 3.550 240 L HA -0.094 4.246 4.340 0.000 0.000 0.523 240 L C -2.438 174.449 176.870 0.029 0.000 1.312 240 L CA -0.606 54.248 54.840 0.024 0.000 0.864 240 L CB -1.498 40.574 42.059 0.021 0.000 1.592 240 L HN 0.517 nan 8.230 nan 0.000 0.859 241 P HA 0.221 nan 4.420 nan 0.000 0.271 241 P C -0.414 176.917 177.300 0.051 0.000 1.226 241 P CA 0.184 63.309 63.100 0.042 0.000 0.765 241 P CB 0.568 32.295 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 0.205 4.945 4.740 0.000 0.000 0.234 242 N C -1.340 174.214 175.510 0.073 0.000 1.403 242 N CA -0.462 52.624 53.050 0.060 0.000 0.747 242 N CB 0.222 38.736 38.487 0.045 0.000 1.326 242 N HN 0.191 nan 8.380 nan 0.000 0.532 243 N N 0.504 119.268 118.700 0.107 0.000 2.354 243 N HA 0.357 5.097 4.740 0.000 0.000 0.287 243 N C -0.614 175.003 175.510 0.178 0.000 1.016 243 N CA -0.355 52.768 53.050 0.121 0.000 0.871 243 N CB 1.696 40.244 38.487 0.102 0.000 1.299 243 N HN 0.413 nan 8.380 nan 0.000 0.482 244 S N 0.340 116.125 115.700 0.142 0.000 2.672 244 S HA 0.585 5.055 4.470 0.000 0.000 0.276 244 S C -0.180 174.544 174.600 0.206 0.000 1.207 244 S CA -0.559 57.730 58.200 0.148 0.000 1.002 244 S CB 1.424 64.692 63.200 0.113 0.000 0.998 244 S HN 0.552 nan 8.310 nan 0.000 0.542 245 c N 2.375 121.126 118.600 0.251 0.000 2.505 245 c HA 0.651 5.221 4.570 0.000 0.000 0.342 245 c C -1.441 172.841 174.090 0.320 0.000 1.121 245 c CA -0.577 55.921 56.329 0.282 0.000 1.306 245 c CB -0.148 42.580 42.510 0.363 0.000 1.897 245 c HN 0.906 nan 8.230 nan 0.000 0.446 246 Y N 3.717 124.090 120.300 0.122 0.000 2.429 246 Y HA 0.782 5.332 4.550 0.000 0.000 0.342 246 Y C -0.164 175.790 175.900 0.090 0.000 1.004 246 Y CA -0.099 58.069 58.100 0.113 0.000 1.075 246 Y CB 1.771 40.296 38.460 0.108 0.000 1.214 246 Y HN 0.622 nan 8.280 nan 0.000 0.455 247 S N 3.496 119.032 115.700 -0.273 0.000 2.535 247 S HA 0.902 5.372 4.470 0.000 0.000 0.272 247 S C -1.858 172.450 174.600 -0.486 0.000 1.149 247 S CA 0.045 58.145 58.200 -0.166 0.000 0.888 247 S CB 0.773 63.932 63.200 -0.069 0.000 1.110 247 S HN 1.323 nan 8.310 nan 0.000 0.463 248 A N 2.144 124.713 122.820 -0.419 0.000 2.604 248 A HA 0.980 5.300 4.320 0.000 0.000 0.295 248 A C -0.129 176.950 177.584 -0.842 0.000 1.067 248 A CA -0.122 51.502 52.037 -0.689 0.000 0.683 248 A CB 1.113 19.854 19.000 -0.432 0.000 1.281 248 A HN 1.648 nan 8.150 nan 0.000 0.407 249 G N -0.446 107.605 108.800 -1.249 0.000 2.606 249 G HA2 0.586 4.546 3.960 0.000 0.000 0.300 249 G HA3 0.586 4.546 3.960 0.000 0.000 0.300 249 G C -1.555 173.337 174.900 -0.013 0.000 1.360 249 G CA -0.584 44.136 45.100 -0.634 0.000 0.783 249 G HN 0.787 nan 8.290 nan 0.000 0.484 250 I N 0.667 121.470 120.570 0.389 0.000 2.460 250 I HA 0.673 4.843 4.170 0.000 0.000 0.298 250 I C 0.359 176.761 176.117 0.474 0.000 0.989 250 I CA -0.688 60.876 61.300 0.440 0.000 1.173 250 I CB 1.864 40.075 38.000 0.352 0.000 1.338 250 I HN 0.736 nan 8.210 nan 0.000 0.456 251 A N 4.812 127.894 122.820 0.437 0.000 2.572 251 A HA 0.687 5.007 4.320 0.000 0.000 0.295 251 A C -1.155 176.644 177.584 0.359 0.000 1.072 251 A CA -0.764 51.472 52.037 0.331 0.000 0.691 251 A CB 1.835 20.958 19.000 0.205 0.000 1.291 251 A HN 0.601 nan 8.150 nan 0.000 0.404 252 K N 1.434 121.983 120.400 0.248 0.000 2.248 252 K HA 0.673 4.993 4.320 0.000 0.000 0.281 252 K C -1.417 175.211 176.600 0.046 0.000 1.054 252 K CA 0.084 56.410 56.287 0.065 0.000 0.903 252 K CB 0.187 32.650 32.500 -0.062 0.000 1.077 252 K HN 0.555 nan 8.250 nan 0.000 0.474 253 L N 2.950 124.225 121.223 0.086 0.000 2.346 253 L HA 0.498 4.838 4.340 0.000 0.000 0.274 253 L C -0.280 176.585 176.870 -0.007 0.000 1.007 253 L CA -1.185 53.650 54.840 -0.009 0.000 0.818 253 L CB 1.990 43.930 42.059 -0.198 0.000 1.284 253 L HN 0.657 nan 8.230 nan 0.000 0.424 254 E N 1.353 121.511 120.200 -0.069 0.000 2.214 254 E HA 0.128 4.478 4.350 0.000 0.000 0.274 254 E C -0.600 175.930 176.600 -0.116 0.000 0.977 254 E CA -0.544 55.806 56.400 -0.084 0.000 0.827 254 E CB 1.337 30.960 29.700 -0.128 0.000 1.130 254 E HN 0.445 nan 8.360 nan 0.000 0.394 255 E N 2.206 122.353 120.200 -0.088 0.000 2.498 255 E HA 0.093 4.443 4.350 0.000 0.000 0.252 255 E C 0.227 176.742 176.600 -0.142 0.000 1.025 255 E CA 1.096 57.446 56.400 -0.083 0.000 0.938 255 E CB -0.293 29.382 29.700 -0.041 0.000 0.947 255 E HN 0.781 nan 8.360 nan 0.000 0.478 256 G N 4.281 113.002 108.800 -0.131 0.000 2.284 256 G HA2 -0.180 3.780 3.960 0.000 0.000 0.201 256 G HA3 -0.180 3.780 3.960 0.000 0.000 0.201 256 G C -0.118 174.698 174.900 -0.140 0.000 0.998 256 G CA -0.089 44.930 45.100 -0.135 0.000 0.651 256 G HN 0.607 nan 8.290 nan 0.000 0.489 257 D N 1.331 121.637 120.400 -0.157 0.000 2.357 257 D HA 0.524 5.164 4.640 0.000 0.000 0.242 257 D C 0.479 176.698 176.300 -0.135 0.000 1.153 257 D CA 0.451 54.367 54.000 -0.141 0.000 0.918 257 D CB 0.805 41.516 40.800 -0.148 0.000 1.181 257 D HN 0.535 nan 8.370 nan 0.000 0.435 258 E N 0.161 120.298 120.200 -0.105 0.000 2.293 258 E HA 0.466 4.816 4.350 0.000 0.000 0.270 258 E C -0.669 175.895 176.600 -0.061 0.000 0.879 258 E CA -0.680 55.667 56.400 -0.089 0.000 0.756 258 E CB 2.092 31.758 29.700 -0.056 0.000 1.208 258 E HN 0.179 nan 8.360 nan 0.000 0.428 259 L N 2.738 123.932 121.223 -0.049 0.000 2.325 259 L HA 0.442 4.782 4.340 0.000 0.000 0.278 259 L C -0.301 176.691 176.870 0.204 0.000 1.023 259 L CA -0.625 54.245 54.840 0.050 0.000 0.811 259 L CB 1.361 43.414 42.059 -0.009 0.000 1.249 259 L HN 0.556 nan 8.230 nan 0.000 0.431 260 Q N 3.136 123.068 119.800 0.219 0.000 2.379 260 Q HA 0.617 4.957 4.340 0.000 0.000 0.278 260 Q C -1.577 174.390 176.000 -0.056 0.000 1.068 260 Q CA -0.871 55.053 55.803 0.200 0.000 0.816 260 Q CB 2.967 31.828 28.738 0.204 0.000 1.387 260 Q HN 0.601 nan 8.270 nan 0.000 0.413 261 L N 1.956 123.018 121.223 -0.267 0.000 2.280 261 L HA 0.871 5.211 4.340 0.000 0.000 0.287 261 L C -1.336 175.382 176.870 -0.254 0.000 1.023 261 L CA -0.510 54.066 54.840 -0.441 0.000 0.819 261 L CB 1.186 42.727 42.059 -0.862 0.000 1.212 261 L HN 0.920 nan 8.230 nan 0.000 0.420 262 A N 6.363 128.993 122.820 -0.317 0.000 2.342 262 A HA 0.689 5.009 4.320 0.000 0.000 0.323 262 A C -0.742 176.684 177.584 -0.263 0.000 1.125 262 A CA -0.576 51.096 52.037 -0.609 0.000 0.785 262 A CB 1.031 19.548 19.000 -0.805 0.000 1.221 262 A HN 0.717 nan 8.150 nan 0.000 0.463 263 I N 4.179 124.603 120.570 -0.244 0.000 2.307 263 I HA 0.266 4.436 4.170 0.000 0.000 0.287 263 I C -1.874 174.277 176.117 0.056 0.000 1.054 263 I CA -1.928 59.371 61.300 -0.001 0.000 1.218 263 I CB 1.798 39.828 38.000 0.050 0.000 1.398 263 I HN 0.442 nan 8.210 nan 0.000 0.475 264 P HA 0.109 nan 4.420 nan 0.000 0.231 264 P C -0.598 176.620 177.300 -0.137 0.000 1.756 264 P CA 0.148 63.226 63.100 -0.036 0.000 0.990 264 P CB -0.107 31.596 31.700 0.006 0.000 1.973 265 R N 0.776 121.219 120.500 -0.095 0.000 2.561 265 R HA 0.282 4.622 4.340 0.000 0.000 0.266 265 R C -0.422 175.852 176.300 -0.043 0.000 1.091 265 R CA -0.754 55.303 56.100 -0.072 0.000 0.927 265 R CB 1.778 32.055 30.300 -0.039 0.000 1.240 265 R HN 0.236 nan 8.270 nan 0.000 0.449 266 E N 2.171 122.346 120.200 -0.041 0.000 2.344 266 E HA -0.000 4.350 4.350 0.000 0.000 0.270 266 E C -0.040 176.562 176.600 0.004 0.000 1.021 266 E CA -0.060 56.332 56.400 -0.013 0.000 0.887 266 E CB 0.428 30.118 29.700 -0.017 0.000 0.997 266 E HN 0.390 nan 8.360 nan 0.000 0.429 267 N N 1.562 120.272 118.700 0.017 0.000 2.688 267 N HA -0.217 4.523 4.740 0.000 0.000 0.258 267 N C -1.146 174.374 175.510 0.017 0.000 1.016 267 N CA 0.547 53.607 53.050 0.016 0.000 0.747 267 N CB -0.579 37.915 38.487 0.012 0.000 0.895 267 N HN 0.561 nan 8.380 nan 0.000 0.543 268 A N 1.322 124.155 122.820 0.022 0.000 2.498 268 A HA 0.134 4.455 4.320 0.000 0.000 0.239 268 A C 0.676 178.279 177.584 0.033 0.000 1.068 268 A CA 0.238 52.300 52.037 0.043 0.000 0.766 268 A CB 0.392 19.434 19.000 0.071 0.000 1.003 268 A HN 0.335 nan 8.150 nan 0.000 0.497 269 Q N 1.668 121.501 119.800 0.054 0.000 2.456 269 Q HA 0.417 4.757 4.340 0.000 0.000 0.234 269 Q C -0.168 175.848 176.000 0.026 0.000 1.061 269 Q CA 0.171 55.994 55.803 0.033 0.000 0.896 269 Q CB 0.413 29.174 28.738 0.038 0.000 1.233 269 Q HN 0.726 nan 8.270 nan 0.000 0.506 270 I N -2.380 118.165 120.570 -0.042 0.000 3.170 270 I HA 0.695 4.865 4.170 0.000 0.000 0.312 270 I C -0.107 175.947 176.117 -0.106 0.000 1.085 270 I CA -1.136 60.087 61.300 -0.128 0.000 0.999 270 I CB 2.128 39.977 38.000 -0.253 0.000 1.233 270 I HN 0.124 nan 8.210 nan 0.000 0.467 271 S N 1.264 116.888 115.700 -0.127 0.000 2.525 271 S HA 0.582 5.052 4.470 0.000 0.000 0.290 271 S C -0.007 174.543 174.600 -0.085 0.000 1.152 271 S CA -0.790 57.365 58.200 -0.075 0.000 1.072 271 S CB 0.955 64.128 63.200 -0.045 0.000 1.027 271 S HN 0.623 nan 8.310 nan 0.000 0.500 272 L N 3.143 124.333 121.223 -0.054 0.000 3.017 272 L HA 0.361 4.701 4.340 0.000 0.000 0.255 272 L C -0.380 176.494 176.870 0.007 0.000 1.247 272 L CA -0.267 54.543 54.840 -0.051 0.000 1.038 272 L CB 0.057 42.075 42.059 -0.068 0.000 1.380 272 L HN 0.524 nan 8.230 nan 0.000 0.548 273 D N 0.709 121.127 120.400 0.030 0.000 2.308 273 D HA 0.109 4.749 4.640 0.000 0.000 0.251 273 D C 1.242 177.618 176.300 0.127 0.000 1.127 273 D CA 0.115 54.155 54.000 0.067 0.000 0.876 273 D CB 2.283 43.120 40.800 0.062 0.000 1.176 273 D HN 0.174 nan 8.370 nan 0.000 0.446 274 G N 1.724 110.610 108.800 0.143 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 0.823 175.874 174.900 0.253 0.000 1.128 274 G CA 0.293 45.520 45.100 0.211 0.000 0.774 274 G HN 0.500 nan 8.290 nan 0.000 0.543 275 D N -0.767 119.758 120.400 0.209 0.000 2.369 275 D HA 0.096 4.736 4.640 0.000 0.000 0.211 275 D C 1.410 177.913 176.300 0.338 0.000 1.077 275 D CA -0.097 54.027 54.000 0.207 0.000 0.842 275 D CB 0.426 41.297 40.800 0.118 0.000 0.947 275 D HN 0.166 nan 8.370 nan 0.000 0.509 276 V N -0.652 119.470 119.914 0.348 0.000 3.408 276 V HA 0.187 4.307 4.120 0.000 0.000 0.263 276 V C -0.271 175.906 176.094 0.138 0.000 1.503 276 V CA 0.744 63.203 62.300 0.266 0.000 1.046 276 V CB 0.998 32.899 31.823 0.130 0.000 0.851 276 V HN 0.131 nan 8.190 nan 0.000 0.435 277 T N 2.959 117.629 114.554 0.195 0.000 2.963 277 T HA 0.613 4.963 4.350 0.000 0.000 0.328 277 T C -0.982 173.924 174.700 0.345 0.000 1.048 277 T CA -0.182 61.948 62.100 0.051 0.000 1.033 277 T CB 0.526 69.386 68.868 -0.014 0.000 1.010 277 T HN 0.324 nan 8.240 nan 0.000 0.469 278 F N 1.124 121.239 119.950 0.275 0.000 2.664 278 F HA 0.932 5.459 4.527 0.000 0.000 0.317 278 F C -1.768 174.023 175.800 -0.016 0.000 1.108 278 F CA -2.003 56.124 58.000 0.211 0.000 0.957 278 F CB 1.401 40.516 39.000 0.191 0.000 1.365 278 F HN 0.335 nan 8.300 nan 0.000 0.475 279 F N 0.670 120.391 119.950 -0.381 0.000 2.605 279 F HA 0.820 5.347 4.527 0.000 0.000 0.320 279 F C -0.774 174.598 175.800 -0.714 0.000 1.159 279 F CA -1.079 56.494 58.000 -0.713 0.000 0.999 279 F CB 1.795 40.038 39.000 -1.262 0.000 1.258 279 F HN 1.001 nan 8.300 nan 0.000 0.464 280 G N 2.445 110.521 108.800 -1.207 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 -2.384 171.824 174.900 -1.153 0.000 1.432 280 G CA -0.369 43.994 45.100 -1.228 0.000 0.807 280 G HN 1.164 nan 8.290 nan 0.000 0.485 281 A N -0.545 121.954 122.820 -0.535 0.000 2.475 281 A HA 0.843 5.163 4.320 0.000 0.000 0.301 281 A C -1.714 175.972 177.584 0.169 0.000 1.059 281 A CA -0.628 51.315 52.037 -0.156 0.000 0.710 281 A CB 2.101 20.956 19.000 -0.241 0.000 1.288 281 A HN 1.769 nan 8.150 nan 0.000 0.408 282 L N 0.874 122.327 121.223 0.383 0.000 2.385 282 L HA 0.636 4.976 4.340 0.000 0.000 0.273 282 L C -0.318 176.744 176.870 0.320 0.000 0.990 282 L CA -0.360 54.700 54.840 0.367 0.000 0.821 282 L CB 1.772 44.082 42.059 0.418 0.000 1.279 282 L HN 0.704 nan 8.230 nan 0.000 0.412 283 K N 5.184 125.657 120.400 0.123 0.000 2.258 283 K HA 0.497 4.817 4.320 0.000 0.000 0.284 283 K C -0.984 175.511 176.600 -0.175 0.000 1.051 283 K CA -0.469 55.622 56.287 -0.327 0.000 0.923 283 K CB 0.555 32.780 32.500 -0.458 0.000 1.046 283 K HN 0.748 nan 8.250 nan 0.000 0.474 284 L N 5.163 126.282 121.223 -0.173 0.000 2.436 284 L HA 0.223 4.564 4.340 0.000 0.000 0.265 284 L C 0.619 177.447 176.870 -0.072 0.000 1.168 284 L CA -0.662 54.145 54.840 -0.056 0.000 0.815 284 L CB 0.467 42.535 42.059 0.015 0.000 1.109 284 L HN 0.594 nan 8.230 nan 0.000 0.462 285 L N 0.000 121.200 121.223 -0.038 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 -0.027 0.000 0.813 285 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502