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_i 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 0.000 0.000 1.182 142 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 143 T N 3.521 118.077 114.554 0.004 0.000 2.893 143 T HA 0.491 4.841 4.350 0.000 0.000 0.291 143 T C -0.703 174.003 174.700 0.010 0.000 1.028 143 T CA -0.528 61.577 62.100 0.009 0.000 0.995 143 T CB 2.401 71.280 68.868 0.018 0.000 1.051 143 T HN 0.687 nan 8.240 nan 0.000 0.470 144 Q N 2.376 122.186 119.800 0.017 0.000 2.390 144 Q HA 0.232 4.572 4.340 0.000 0.000 0.249 144 Q C -0.704 175.330 176.000 0.056 0.000 0.996 144 Q CA -0.681 55.135 55.803 0.021 0.000 0.899 144 Q CB 0.621 29.373 28.738 0.023 0.000 1.216 144 Q HN 0.512 nan 8.270 nan 0.000 0.465 145 D N 1.761 122.192 120.400 0.052 0.000 2.362 145 D HA 0.247 4.887 4.640 0.000 0.000 0.242 145 D C -0.138 176.239 176.300 0.127 0.000 1.132 145 D CA 0.040 54.093 54.000 0.088 0.000 0.907 145 D CB 0.814 41.663 40.800 0.081 0.000 1.195 145 D HN 0.602 nan 8.370 nan 0.000 0.429 146 C N 0.027 119.409 119.300 0.138 0.000 3.302 146 C HA 0.746 5.206 4.460 0.000 0.000 0.347 146 C C -1.181 173.760 174.990 -0.082 0.000 1.218 146 C CA -1.174 57.915 59.018 0.118 0.000 1.234 146 C CB 0.010 27.890 27.740 0.233 0.000 1.551 146 C HN 0.681 nan 8.230 nan 0.000 0.501 147 L N 1.516 122.588 121.223 -0.251 0.000 2.422 147 L HA 0.801 5.141 4.340 0.000 0.000 0.264 147 L C -0.909 175.585 176.870 -0.627 0.000 0.984 147 L CA -0.081 54.437 54.840 -0.536 0.000 0.819 147 L CB 1.994 43.840 42.059 -0.355 0.000 1.330 147 L HN 1.028 nan 8.230 nan 0.000 0.410 148 Q N 3.821 123.130 119.800 -0.818 0.000 2.372 148 Q HA 0.682 5.022 4.340 0.000 0.000 0.273 148 Q C -2.086 173.704 176.000 -0.350 0.000 1.078 148 Q CA -0.710 54.790 55.803 -0.506 0.000 0.806 148 Q CB 2.368 30.943 28.738 -0.271 0.000 1.332 148 Q HN 0.720 nan 8.270 nan 0.000 0.435 149 L N 4.543 125.583 121.223 -0.305 0.000 2.354 149 L HA 0.700 5.040 4.340 0.000 0.000 0.269 149 L C -0.408 176.496 176.870 0.057 0.000 1.005 149 L CA -1.049 53.686 54.840 -0.175 0.000 0.819 149 L CB 1.932 43.730 42.059 -0.434 0.000 1.311 149 L HN 0.666 nan 8.230 nan 0.000 0.423 150 I N -0.828 119.929 120.570 0.312 0.000 2.828 150 I HA 0.818 4.988 4.170 0.000 0.000 0.302 150 I C 0.027 176.490 176.117 0.575 0.000 1.101 150 I CA -1.017 60.564 61.300 0.469 0.000 1.031 150 I CB 2.064 40.244 38.000 0.300 0.000 1.231 150 I HN 0.620 nan 8.210 nan 0.000 0.427 151 A N 2.461 125.558 122.820 0.463 0.000 2.540 151 A HA 0.102 4.422 4.320 0.000 0.000 0.239 151 A C -0.271 177.367 177.584 0.089 0.000 1.061 151 A CA 0.282 52.391 52.037 0.121 0.000 0.758 151 A CB -0.143 18.850 19.000 -0.011 0.000 0.991 151 A HN 0.804 nan 8.150 nan 0.000 0.502 152 D N 1.735 122.140 120.400 0.008 0.000 2.467 152 D HA 0.288 4.928 4.640 0.000 0.000 0.220 152 D C 1.230 177.521 176.300 -0.015 0.000 1.103 152 D CA 0.344 54.356 54.000 0.020 0.000 0.886 152 D CB 0.314 41.127 40.800 0.023 0.000 1.025 152 D HN 0.386 nan 8.370 nan 0.000 0.514 153 S N 2.632 118.333 115.700 0.001 0.000 2.537 153 S HA -0.122 4.348 4.470 0.000 0.000 0.240 153 S C 1.122 175.717 174.600 -0.009 0.000 0.981 153 S CA 0.419 58.614 58.200 -0.009 0.000 0.948 153 S CB -0.003 63.201 63.200 0.006 0.000 0.759 153 S HN 0.463 nan 8.310 nan 0.000 0.531 154 E N 1.062 121.260 120.200 -0.003 0.000 2.479 154 E HA 0.190 4.540 4.350 0.000 0.000 0.193 154 E C -0.136 176.457 176.600 -0.010 0.000 1.049 154 E CA 0.256 56.654 56.400 -0.002 0.000 0.870 154 E CB 0.414 30.118 29.700 0.006 0.000 0.944 154 E HN 0.446 nan 8.360 nan 0.000 0.492 155 T N 2.166 116.706 114.554 -0.022 0.000 2.907 155 T HA 0.401 4.751 4.350 0.000 0.000 0.292 155 T C -2.589 172.085 174.700 -0.043 0.000 1.043 155 T CA -1.347 60.735 62.100 -0.030 0.000 1.003 155 T CB 2.674 71.522 68.868 -0.034 0.000 1.084 155 T HN -0.065 nan 8.240 nan 0.000 0.483 156 P HA 0.268 nan 4.420 nan 0.000 0.281 156 P C -0.165 177.104 177.300 -0.053 0.000 1.249 156 P CA -0.468 62.608 63.100 -0.040 0.000 0.810 156 P CB 0.314 31.999 31.700 -0.026 0.000 1.008 157 T N -0.159 114.361 114.554 -0.057 0.000 2.946 157 T HA 0.178 4.528 4.350 0.000 0.000 0.311 157 T C 0.688 175.375 174.700 -0.022 0.000 1.063 157 T CA -0.326 61.737 62.100 -0.061 0.000 1.139 157 T CB -0.286 68.550 68.868 -0.053 0.000 0.994 157 T HN 0.213 nan 8.240 nan 0.000 0.547 158 I N 2.940 123.510 120.570 -0.000 0.000 2.371 158 I HA 0.167 4.337 4.170 0.000 0.000 0.290 158 I C 0.536 176.721 176.117 0.112 0.000 1.028 158 I CA -0.661 60.659 61.300 0.034 0.000 1.345 158 I CB 0.904 38.911 38.000 0.011 0.000 1.407 158 I HN 0.532 nan 8.210 nan 0.000 0.501 159 Q N 6.885 126.732 119.800 0.078 0.000 2.290 159 Q HA 0.382 4.722 4.340 0.000 0.000 0.259 159 Q C -0.571 175.497 176.000 0.114 0.000 0.941 159 Q CA -0.356 55.512 55.803 0.109 0.000 0.912 159 Q CB 2.123 30.896 28.738 0.060 0.000 1.244 159 Q HN 0.516 nan 8.270 nan 0.000 0.441 160 K N 0.844 121.364 120.400 0.199 0.000 3.278 160 K HA 0.280 4.600 4.320 0.000 0.000 0.200 160 K C -0.308 176.415 176.600 0.204 0.000 1.107 160 K CA -0.258 56.131 56.287 0.169 0.000 0.923 160 K CB 1.031 33.619 32.500 0.147 0.000 0.787 160 K HN 0.931 nan 8.250 nan 0.000 0.481 161 G N 1.009 109.888 108.800 0.132 0.000 3.106 161 G HA2 -0.283 3.677 3.960 0.000 0.000 0.352 161 G HA3 -0.283 3.677 3.960 0.000 0.000 0.352 161 G C 0.370 175.312 174.900 0.070 0.000 0.563 161 G CA 0.376 45.527 45.100 0.086 0.000 0.945 161 G HN 0.355 nan 8.290 nan 0.000 0.470 162 S N 0.191 115.869 115.700 -0.036 0.000 1.811 162 S HA -0.262 4.208 4.470 0.000 0.000 0.234 162 S C 0.797 175.207 174.600 -0.318 0.000 0.947 162 S CA 2.080 60.143 58.200 -0.228 0.000 1.485 162 S CB -1.251 61.719 63.200 -0.383 0.000 1.892 162 S HN 1.377 nan 8.310 nan 0.000 0.542 163 Y N 1.008 121.334 120.300 0.043 0.000 2.528 163 Y HA 0.643 5.194 4.550 0.000 0.000 0.335 163 Y C 0.515 176.426 175.900 0.020 0.000 1.093 163 Y CA -0.625 57.465 58.100 -0.016 0.000 1.134 163 Y CB 1.728 40.175 38.460 -0.022 0.000 1.253 163 Y HN -0.003 nan 8.280 nan 0.000 0.478 164 T N 2.898 117.486 114.554 0.056 0.000 2.841 164 T HA 0.500 4.850 4.350 0.000 0.000 0.285 164 T C -1.290 173.321 174.700 -0.148 0.000 0.991 164 T CA -0.688 61.443 62.100 0.051 0.000 0.966 164 T CB 0.297 69.172 68.868 0.012 0.000 0.962 164 T HN 0.208 nan 8.240 nan 0.000 0.438 165 F N 1.582 121.503 119.950 -0.049 0.000 2.450 165 F HA 0.567 5.094 4.527 0.000 0.000 0.332 165 F C 0.319 175.962 175.800 -0.262 0.000 1.093 165 F CA -1.140 56.786 58.000 -0.124 0.000 1.003 165 F CB 1.204 40.147 39.000 -0.096 0.000 1.151 165 F HN 0.189 nan 8.300 nan 0.000 0.474 166 V N 4.666 124.389 119.914 -0.318 0.000 2.583 166 V HA 0.248 4.368 4.120 0.000 0.000 0.287 166 V C -2.002 173.572 176.094 -0.867 0.000 1.051 166 V CA -1.609 60.272 62.300 -0.698 0.000 1.010 166 V CB 0.969 32.060 31.823 -1.220 0.000 0.988 166 V HN 0.491 nan 8.190 nan 0.000 0.478 167 P HA 0.145 nan 4.420 nan 0.000 0.284 167 P C -0.911 176.166 177.300 -0.372 0.000 1.343 167 P CA -0.372 62.510 63.100 -0.364 0.000 0.826 167 P CB 0.258 31.845 31.700 -0.188 0.000 0.956 168 W N 4.068 125.391 121.300 0.039 0.000 2.237 168 W HA 0.456 5.116 4.660 0.000 0.000 0.335 168 W C 0.125 176.664 176.519 0.033 0.000 1.230 168 W CA -0.777 56.596 57.345 0.047 0.000 1.253 168 W CB 0.798 30.301 29.460 0.072 0.000 1.129 168 W HN 0.206 nan 8.180 nan 0.000 0.590 169 L N 3.722 125.163 121.223 0.364 0.000 2.410 169 L HA 0.463 4.803 4.340 0.000 0.000 0.270 169 L C -0.990 175.981 176.870 0.168 0.000 0.983 169 L CA -1.075 53.886 54.840 0.201 0.000 0.822 169 L CB 1.324 43.476 42.059 0.156 0.000 1.285 169 L HN 0.363 nan 8.230 nan 0.000 0.409 170 L N 3.373 124.655 121.223 0.098 0.000 2.534 170 L HA 0.188 4.528 4.340 0.000 0.000 0.271 170 L C 1.213 178.118 176.870 0.059 0.000 1.178 170 L CA 1.034 55.897 54.840 0.039 0.000 0.907 170 L CB 0.986 43.053 42.059 0.013 0.000 1.164 170 L HN 0.901 nan 8.230 nan 0.000 0.482 171 S N 5.177 120.901 115.700 0.040 0.000 2.371 171 S HA 0.194 4.664 4.470 0.000 0.000 0.221 171 S C 0.054 174.791 174.600 0.228 0.000 1.036 171 S CA 0.725 59.002 58.200 0.129 0.000 0.965 171 S CB -0.058 63.231 63.200 0.149 0.000 0.845 171 S HN 0.689 nan 8.310 nan 0.000 0.475 172 F N -0.265 119.689 119.950 0.007 0.000 2.725 172 F HA 0.600 5.127 4.527 0.000 0.000 0.311 172 F C -1.399 174.399 175.800 -0.003 0.000 1.121 172 F CA -1.210 56.793 58.000 0.005 0.000 0.978 172 F CB 0.873 39.878 39.000 0.007 0.000 1.274 172 F HN -0.053 nan 8.300 nan 0.000 0.440 173 K N 3.810 124.239 120.400 0.047 0.000 2.507 173 K HA 0.581 4.901 4.320 0.000 0.000 0.252 173 K C -1.724 174.970 176.600 0.158 0.000 0.943 173 K CA -0.754 55.497 56.287 -0.060 0.000 0.808 173 K CB 1.980 34.450 32.500 -0.051 0.000 1.142 173 K HN 1.021 nan 8.250 nan 0.000 0.426 174 R N 3.048 123.656 120.500 0.179 0.000 2.534 174 R HA 0.512 4.852 4.340 0.000 0.000 0.301 174 R C -0.353 176.016 176.300 0.114 0.000 0.961 174 R CA 0.480 56.704 56.100 0.206 0.000 0.871 174 R CB 1.511 32.003 30.300 0.320 0.000 1.170 174 R HN 0.959 nan 8.270 nan 0.000 0.446 175 G N 1.419 110.269 108.800 0.083 0.000 2.615 175 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 175 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 175 G C 0.047 174.974 174.900 0.045 0.000 1.339 175 G CA 0.016 45.152 45.100 0.060 0.000 0.884 175 G HN 0.764 nan 8.290 nan 0.000 0.559 176 S N -1.689 114.036 115.700 0.042 0.000 2.733 176 S HA 0.598 5.068 4.470 0.000 0.000 0.247 176 S C 1.988 176.612 174.600 0.040 0.000 1.043 176 S CA 1.099 59.318 58.200 0.032 0.000 1.066 176 S CB 0.877 64.093 63.200 0.027 0.000 1.045 176 S HN 2.122 nan 8.310 nan 0.000 0.586 177 A N 1.509 124.370 122.820 0.068 0.000 2.016 177 A HA 0.487 4.807 4.320 0.000 0.000 0.217 177 A C 0.722 178.362 177.584 0.093 0.000 1.162 177 A CA 0.546 52.652 52.037 0.115 0.000 0.662 177 A CB -0.240 18.875 19.000 0.193 0.000 0.812 177 A HN 0.545 nan 8.150 nan 0.000 0.450 178 L N -0.768 120.482 121.223 0.045 0.000 2.354 178 L HA 0.616 4.956 4.340 0.000 0.000 0.269 178 L C -0.478 176.350 176.870 -0.071 0.000 1.005 178 L CA -0.506 54.308 54.840 -0.043 0.000 0.819 178 L CB 2.139 44.155 42.059 -0.071 0.000 1.311 178 L HN 0.199 nan 8.230 nan 0.000 0.423 179 E N 0.767 120.907 120.200 -0.100 0.000 2.408 179 E HA 0.272 4.622 4.350 0.000 0.000 0.275 179 E C -1.572 174.965 176.600 -0.104 0.000 0.935 179 E CA -0.772 55.577 56.400 -0.085 0.000 0.775 179 E CB 2.947 32.613 29.700 -0.057 0.000 1.277 179 E HN 0.456 nan 8.360 nan 0.000 0.455 180 E N 2.348 122.499 120.200 -0.082 0.000 2.197 180 E HA 0.222 4.572 4.350 0.000 0.000 0.281 180 E C -1.246 175.333 176.600 -0.035 0.000 0.995 180 E CA -0.298 56.062 56.400 -0.067 0.000 0.808 180 E CB 1.135 30.808 29.700 -0.046 0.000 1.093 180 E HN 0.283 nan 8.360 nan 0.000 0.394 181 K N 4.389 124.775 120.400 -0.024 0.000 2.637 181 K HA 0.098 4.418 4.320 0.000 0.000 0.248 181 K C -1.065 175.535 176.600 0.000 0.000 0.971 181 K CA -0.272 56.005 56.287 -0.016 0.000 0.858 181 K CB 0.738 33.220 32.500 -0.031 0.000 1.170 181 K HN 0.656 nan 8.250 nan 0.000 0.443 182 E N 3.228 123.431 120.200 0.006 0.000 2.228 182 E HA -0.351 3.999 4.350 0.000 0.000 0.213 182 E C -0.454 176.165 176.600 0.032 0.000 1.282 182 E CA 0.714 57.117 56.400 0.005 0.000 0.707 182 E CB -1.111 28.577 29.700 -0.020 0.000 1.150 182 E HN 0.905 nan 8.360 nan 0.000 0.362 183 N N -0.667 118.085 118.700 0.087 0.000 2.741 183 N HA -0.209 4.531 4.740 0.000 0.000 0.251 183 N C -0.708 174.967 175.510 0.274 0.000 1.112 183 N CA 1.795 54.966 53.050 0.202 0.000 0.750 183 N CB -0.168 38.406 38.487 0.145 0.000 1.119 183 N HN 0.356 nan 8.380 nan 0.000 0.561 184 K N 0.054 120.541 120.400 0.145 0.000 2.444 184 K HA 0.571 4.891 4.320 0.000 0.000 0.252 184 K C -0.279 176.326 176.600 0.009 0.000 0.993 184 K CA -0.685 55.678 56.287 0.127 0.000 0.847 184 K CB 1.688 34.232 32.500 0.072 0.000 1.340 184 K HN -0.007 nan 8.250 nan 0.000 0.446 185 I N 2.581 123.119 120.570 -0.054 0.000 2.315 185 I HA 0.186 4.356 4.170 0.000 0.000 0.291 185 I C -0.796 175.222 176.117 -0.166 0.000 1.006 185 I CA -0.835 60.346 61.300 -0.198 0.000 1.265 185 I CB 0.954 38.710 38.000 -0.407 0.000 1.387 185 I HN 0.252 nan 8.210 nan 0.000 0.475 186 L N 8.531 129.662 121.223 -0.153 0.000 2.282 186 L HA 0.467 4.807 4.340 0.000 0.000 0.288 186 L C -0.426 176.345 176.870 -0.166 0.000 1.033 186 L CA -0.307 54.451 54.840 -0.137 0.000 0.807 186 L CB 1.559 43.563 42.059 -0.092 0.000 1.209 186 L HN 0.262 nan 8.230 nan 0.000 0.423 187 V N 6.298 126.095 119.914 -0.194 0.000 2.530 187 V HA 0.331 4.451 4.120 0.000 0.000 0.282 187 V C 0.764 176.798 176.094 -0.101 0.000 1.048 187 V CA -0.391 61.785 62.300 -0.207 0.000 0.997 187 V CB 0.980 32.632 31.823 -0.286 0.000 0.987 187 V HN 0.773 nan 8.190 nan 0.000 0.477 188 K N 2.750 123.127 120.400 -0.038 0.000 2.402 188 K HA 0.369 4.690 4.320 0.000 0.000 0.204 188 K C 0.030 176.647 176.600 0.027 0.000 1.056 188 K CA 0.115 56.397 56.287 -0.009 0.000 1.069 188 K CB 1.176 33.674 32.500 -0.003 0.000 0.888 188 K HN 0.696 nan 8.250 nan 0.000 0.546 189 E N 0.966 121.214 120.200 0.079 0.000 2.287 189 E HA 0.178 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 -0.240 56.220 56.400 0.100 0.000 0.788 189 E CB 1.891 31.655 29.700 0.105 0.000 1.244 189 E HN -0.141 nan 8.360 nan 0.000 0.408 190 T N 1.555 116.159 114.554 0.083 0.000 2.946 190 T HA 0.452 4.802 4.350 0.000 0.000 0.311 190 T C 0.349 175.096 174.700 0.077 0.000 1.063 190 T CA 0.515 62.661 62.100 0.078 0.000 1.139 190 T CB 0.798 69.675 68.868 0.015 0.000 0.994 190 T HN 0.723 nan 8.240 nan 0.000 0.547 191 G N 1.125 109.977 108.800 0.086 0.000 2.317 191 G HA2 0.365 4.325 3.960 0.000 0.000 0.293 191 G HA3 0.365 4.325 3.960 0.000 0.000 0.293 191 G C -2.241 172.573 174.900 -0.143 0.000 1.287 191 G CA -0.994 44.042 45.100 -0.105 0.000 0.850 191 G HN 0.487 nan 8.290 nan 0.000 0.515 192 Y N -0.155 120.093 120.300 -0.086 0.000 2.326 192 Y HA 0.737 5.288 4.550 0.000 0.000 0.337 192 Y C -0.114 175.696 175.900 -0.150 0.000 1.023 192 Y CA -0.275 57.840 58.100 0.025 0.000 1.143 192 Y CB 1.328 39.801 38.460 0.023 0.000 1.183 192 Y HN 0.372 nan 8.280 nan 0.000 0.485 193 F N 2.763 122.868 119.950 0.258 0.000 2.561 193 F HA 0.420 4.947 4.527 0.000 0.000 0.321 193 F C -0.856 175.119 175.800 0.291 0.000 1.065 193 F CA -1.504 56.628 58.000 0.220 0.000 0.934 193 F CB 1.327 40.398 39.000 0.118 0.000 1.215 193 F HN 0.259 nan 8.300 nan 0.000 0.471 194 F N 4.134 124.278 119.950 0.322 0.000 2.332 194 F HA 0.662 5.189 4.527 0.000 0.000 0.368 194 F C -0.867 175.103 175.800 0.283 0.000 1.110 194 F CA -1.014 57.137 58.000 0.251 0.000 1.087 194 F CB 0.166 39.276 39.000 0.184 0.000 1.235 194 F HN 0.237 nan 8.300 nan 0.000 0.470 195 I N 7.568 127.980 120.570 -0.264 0.000 2.437 195 I HA 0.378 4.548 4.170 0.000 0.000 0.298 195 I C -1.092 174.741 176.117 -0.473 0.000 0.984 195 I CA -1.064 60.085 61.300 -0.251 0.000 1.214 195 I CB 1.430 39.437 38.000 0.013 0.000 1.365 195 I HN 0.597 nan 8.210 nan 0.000 0.469 196 Y N 2.680 122.746 120.300 -0.389 0.000 2.544 196 Y HA 0.910 5.460 4.550 0.000 0.000 0.342 196 Y C -0.542 175.279 175.900 -0.132 0.000 1.062 196 Y CA -1.179 56.678 58.100 -0.405 0.000 1.023 196 Y CB 1.803 40.065 38.460 -0.330 0.000 1.308 196 Y HN 0.623 nan 8.280 nan 0.000 0.457 197 G N 1.872 110.539 108.800 -0.222 0.000 2.766 197 G HA2 0.492 4.452 3.960 0.000 0.000 0.297 197 G HA3 0.492 4.452 3.960 0.000 0.000 0.297 197 G C -2.565 172.126 174.900 -0.349 0.000 1.431 197 G CA -0.952 44.031 45.100 -0.195 0.000 1.042 197 G HN 0.886 nan 8.290 nan 0.000 0.542 198 Q N 0.813 120.278 119.800 -0.558 0.000 2.331 198 Q HA 0.727 5.067 4.340 0.000 0.000 0.272 198 Q C -1.769 173.948 176.000 -0.471 0.000 1.062 198 Q CA -0.720 54.807 55.803 -0.461 0.000 0.806 198 Q CB 2.919 31.334 28.738 -0.539 0.000 1.312 198 Q HN 0.473 nan 8.270 nan 0.000 0.431 199 V N 3.432 123.185 119.914 -0.268 0.000 2.789 199 V HA 0.441 4.561 4.120 0.000 0.000 0.311 199 V C -1.167 174.723 176.094 -0.340 0.000 1.073 199 V CA -0.911 61.157 62.300 -0.387 0.000 0.921 199 V CB 1.848 33.304 31.823 -0.612 0.000 1.009 199 V HN 0.771 nan 8.190 nan 0.000 0.426 200 L N 5.079 126.092 121.223 -0.349 0.000 2.262 200 L HA 0.567 4.907 4.340 0.000 0.000 0.288 200 L C -1.046 175.636 176.870 -0.313 0.000 1.035 200 L CA -0.052 54.669 54.840 -0.197 0.000 0.820 200 L CB 0.270 42.286 42.059 -0.072 0.000 1.204 200 L HN 0.537 nan 8.230 nan 0.000 0.424 201 Y N 2.520 122.827 120.300 0.011 0.000 2.308 201 Y HA 0.422 4.972 4.550 0.000 0.000 0.329 201 Y C 1.379 177.279 175.900 -0.000 0.000 1.111 201 Y CA -0.002 58.098 58.100 -0.001 0.000 1.179 201 Y CB 1.448 39.905 38.460 -0.006 0.000 1.201 201 Y HN 0.671 nan 8.280 nan 0.000 0.483 202 T N -2.363 112.264 114.554 0.122 0.000 3.288 202 T HA 0.125 4.475 4.350 0.000 0.000 0.293 202 T C -0.369 174.374 174.700 0.073 0.000 1.008 202 T CA -0.558 61.587 62.100 0.075 0.000 0.929 202 T CB -0.161 68.727 68.868 0.034 0.000 1.152 202 T HN 0.520 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 0.304 4.944 4.640 0.000 0.000 0.249 203 D C 0.730 177.057 176.300 0.045 0.000 1.078 203 D CA -0.370 53.673 54.000 0.073 0.000 0.896 203 D CB 1.991 42.844 40.800 0.088 0.000 1.194 203 D HN 0.038 nan 8.370 nan 0.000 0.429 204 K N 0.699 121.121 120.400 0.036 0.000 2.365 204 K HA 0.041 4.361 4.320 0.000 0.000 0.197 204 K C 0.346 176.968 176.600 0.037 0.000 1.042 204 K CA 0.247 56.553 56.287 0.032 0.000 0.987 204 K CB -0.037 32.481 32.500 0.031 0.000 0.779 204 K HN 0.354 nan 8.250 nan 0.000 0.484 205 T N 1.076 115.650 114.554 0.033 0.000 2.934 205 T HA -0.135 4.215 4.350 0.000 0.000 0.321 205 T C 0.928 175.658 174.700 0.051 0.000 1.080 205 T CA 0.643 62.778 62.100 0.058 0.000 1.132 205 T CB 0.147 69.026 68.868 0.018 0.000 1.039 205 T HN 0.403 nan 8.240 nan 0.000 0.543 206 Y N 1.394 121.671 120.300 -0.039 0.000 2.241 206 Y HA 0.162 4.712 4.550 0.000 0.000 0.286 206 Y C 0.658 176.523 175.900 -0.057 0.000 1.166 206 Y CA 0.528 58.604 58.100 -0.040 0.000 1.203 206 Y CB 0.066 38.504 38.460 -0.036 0.000 0.977 206 Y HN 0.603 nan 8.280 nan 0.000 0.529 207 A N 1.450 123.737 122.820 -0.888 0.000 2.437 207 A HA 0.651 4.971 4.320 0.000 0.000 0.293 207 A C -0.916 176.333 177.584 -0.558 0.000 1.038 207 A CA -0.924 50.630 52.037 -0.806 0.000 0.708 207 A CB 1.057 19.354 19.000 -1.173 0.000 1.251 207 A HN 0.203 nan 8.150 nan 0.000 0.409 208 M N 0.955 120.252 119.600 -0.504 0.000 2.777 208 M HA 0.896 5.376 4.480 0.000 0.000 0.307 208 M C 0.506 176.323 176.300 -0.805 0.000 1.228 208 M CA -0.124 54.770 55.300 -0.676 0.000 0.871 208 M CB 1.641 33.730 32.600 -0.852 0.000 1.721 208 M HN 1.606 nan 8.290 nan 0.000 0.487 209 G N 0.148 108.364 108.800 -0.974 0.000 2.337 209 G HA2 0.449 4.409 3.960 0.000 0.000 0.298 209 G HA3 0.449 4.409 3.960 0.000 0.000 0.298 209 G C -2.009 172.827 174.900 -0.108 0.000 1.335 209 G CA -0.790 43.984 45.100 -0.543 0.000 0.875 209 G HN 1.097 nan 8.290 nan 0.000 0.579 210 H N -2.095 116.980 119.070 0.008 0.000 2.960 210 H HA 0.834 5.390 4.556 0.000 0.000 0.338 210 H C -0.957 174.350 175.328 -0.034 0.000 1.261 210 H CA -1.298 54.755 56.048 0.008 0.000 1.136 210 H CB 1.524 31.309 29.762 0.039 0.000 1.875 210 H HN 0.558 nan 8.280 nan 0.000 0.550 211 L N 1.452 122.719 121.223 0.074 0.000 2.362 211 L HA 0.479 4.819 4.340 0.000 0.000 0.275 211 L C -0.709 176.168 176.870 0.011 0.000 0.998 211 L CA -0.849 54.001 54.840 0.016 0.000 0.820 211 L CB 2.059 44.105 42.059 -0.021 0.000 1.270 211 L HN 0.527 nan 8.230 nan 0.000 0.415 212 I N 3.267 123.869 120.570 0.054 0.000 2.307 212 I HA 0.250 4.420 4.170 0.000 0.000 0.287 212 I C -0.147 175.980 176.117 0.017 0.000 1.054 212 I CA -0.144 61.186 61.300 0.049 0.000 1.218 212 I CB 0.959 39.098 38.000 0.232 0.000 1.398 212 I HN 0.653 nan 8.210 nan 0.000 0.475 213 Q N 5.907 125.700 119.800 -0.011 0.000 2.248 213 Q HA 0.593 4.933 4.340 0.000 0.000 0.263 213 Q C -0.418 175.576 176.000 -0.010 0.000 1.007 213 Q CA -0.975 54.809 55.803 -0.032 0.000 0.877 213 Q CB 2.722 31.431 28.738 -0.049 0.000 1.315 213 Q HN 0.475 nan 8.270 nan 0.000 0.454 214 R N 1.147 121.623 120.500 -0.040 0.000 2.480 214 R HA 0.307 4.647 4.340 0.000 0.000 0.306 214 R C -1.161 175.114 176.300 -0.042 0.000 0.958 214 R CA -0.557 55.517 56.100 -0.044 0.000 0.861 214 R CB 0.893 31.155 30.300 -0.063 0.000 1.171 214 R HN 0.485 nan 8.270 nan 0.000 0.445 215 K N 4.456 124.831 120.400 -0.042 0.000 2.300 215 K HA 0.191 4.512 4.320 0.000 0.000 0.264 215 K C -0.599 175.969 176.600 -0.053 0.000 1.083 215 K CA -0.459 55.803 56.287 -0.041 0.000 0.958 215 K CB 1.354 33.831 32.500 -0.038 0.000 1.318 215 K HN 0.394 nan 8.250 nan 0.000 0.448 216 K N 1.185 121.559 120.400 -0.043 0.000 2.489 216 K HA -0.057 4.263 4.320 0.000 0.000 0.278 216 K C 1.030 177.596 176.600 -0.057 0.000 1.000 216 K CA -0.191 56.070 56.287 -0.044 0.000 1.012 216 K CB 1.006 33.503 32.500 -0.004 0.000 0.903 216 K HN 0.249 nan 8.250 nan 0.000 0.485 217 V N 3.701 123.553 119.914 -0.103 0.000 2.878 217 V HA -0.063 4.057 4.120 0.000 0.000 0.250 217 V C 0.084 176.175 176.094 -0.004 0.000 1.075 217 V CA 0.949 63.183 62.300 -0.109 0.000 1.096 217 V CB -0.195 31.498 31.823 -0.217 0.000 0.724 217 V HN 0.652 nan 8.190 nan 0.000 0.467 218 H N -0.531 118.487 119.070 -0.086 0.000 2.504 218 H HA 0.624 5.180 4.556 0.000 0.000 0.322 218 H C -1.012 174.192 175.328 -0.207 0.000 1.055 218 H CA -0.773 55.173 56.048 -0.170 0.000 1.231 218 H CB 1.712 31.438 29.762 -0.061 0.000 1.417 218 H HN 0.165 nan 8.280 nan 0.000 0.472 219 V N 4.910 124.652 119.914 -0.286 0.000 2.638 219 V HA 0.300 4.420 4.120 0.000 0.000 0.306 219 V C -0.851 174.954 176.094 -0.481 0.000 1.052 219 V CA -0.820 61.345 62.300 -0.225 0.000 0.885 219 V CB 1.414 33.173 31.823 -0.107 0.000 0.999 219 V HN 0.544 nan 8.190 nan 0.000 0.424 220 F N 1.939 121.896 119.950 0.010 0.000 2.508 220 F HA 0.782 5.309 4.527 0.000 0.000 0.325 220 F C 1.201 177.002 175.800 0.000 0.000 1.090 220 F CA 0.428 58.427 58.000 -0.002 0.000 0.945 220 F CB 1.805 40.802 39.000 -0.005 0.000 1.156 220 F HN 0.838 nan 8.300 nan 0.000 0.463 221 G N 2.321 111.222 108.800 0.169 0.000 2.684 221 G HA2 -0.397 3.563 3.960 0.000 0.000 0.332 221 G HA3 -0.397 3.563 3.960 0.000 0.000 0.332 221 G C 0.580 175.519 174.900 0.065 0.000 1.306 221 G CA 0.814 45.973 45.100 0.098 0.000 1.002 221 G HN 0.889 nan 8.290 nan 0.000 0.545 222 D N 1.631 122.066 120.400 0.058 0.000 2.352 222 D HA 0.160 4.800 4.640 0.000 0.000 0.236 222 D C 0.730 177.057 176.300 0.045 0.000 1.148 222 D CA 0.495 54.520 54.000 0.041 0.000 0.844 222 D CB -0.309 40.510 40.800 0.032 0.000 0.933 222 D HN 0.677 nan 8.370 nan 0.000 0.507 223 E N 0.179 120.418 120.200 0.065 0.000 2.418 223 E HA 0.171 4.521 4.350 0.000 0.000 0.261 223 E C -0.096 176.528 176.600 0.039 0.000 1.070 223 E CA -0.182 56.257 56.400 0.065 0.000 0.931 223 E CB 1.061 30.826 29.700 0.108 0.000 0.954 223 E HN 0.265 nan 8.360 nan 0.000 0.439 224 L N 1.991 123.233 121.223 0.031 0.000 2.289 224 L HA 0.068 4.408 4.340 0.000 0.000 0.285 224 L C 1.454 178.331 176.870 0.012 0.000 1.049 224 L CA -0.196 54.655 54.840 0.018 0.000 0.804 224 L CB 1.432 43.500 42.059 0.014 0.000 1.195 224 L HN 0.613 nan 8.230 nan 0.000 0.428 225 S N 2.727 118.429 115.700 0.002 0.000 2.453 225 S HA -0.022 4.449 4.470 0.000 0.000 0.231 225 S C 0.310 174.902 174.600 -0.013 0.000 1.005 225 S CA 0.184 58.380 58.200 -0.007 0.000 0.949 225 S CB -0.071 63.120 63.200 -0.016 0.000 0.774 225 S HN 0.397 nan 8.310 nan 0.000 0.510 226 L N 2.150 123.366 121.223 -0.011 0.000 2.305 226 L HA 0.641 4.981 4.340 0.000 0.000 0.284 226 L C -1.153 175.703 176.870 -0.023 0.000 1.013 226 L CA -0.563 54.265 54.840 -0.020 0.000 0.819 226 L CB 1.816 43.863 42.059 -0.021 0.000 1.227 226 L HN 0.017 nan 8.230 nan 0.000 0.417 227 V N 3.396 123.289 119.914 -0.036 0.000 2.604 227 V HA 0.486 4.606 4.120 0.000 0.000 0.305 227 V C -0.044 176.005 176.094 -0.075 0.000 1.043 227 V CA -0.608 61.663 62.300 -0.049 0.000 0.888 227 V CB 2.129 33.921 31.823 -0.053 0.000 0.995 227 V HN 0.765 nan 8.190 nan 0.000 0.429 228 T N 6.174 120.680 114.554 -0.081 0.000 2.727 228 T HA 0.392 4.742 4.350 0.000 0.000 0.298 228 T C 1.191 175.775 174.700 -0.194 0.000 0.942 228 T CA -0.186 61.854 62.100 -0.101 0.000 0.997 228 T CB 0.765 69.595 68.868 -0.062 0.000 0.917 228 T HN 0.419 nan 8.240 nan 0.000 0.487 229 L N 2.328 123.366 121.223 -0.308 0.000 2.068 229 L HA 0.264 4.604 4.340 0.000 0.000 0.204 229 L C -0.136 176.125 176.870 -1.014 0.000 1.076 229 L CA 1.148 55.538 54.840 -0.750 0.000 0.753 229 L CB 0.032 41.525 42.059 -0.943 0.000 0.910 229 L HN 0.533 nan 8.230 nan 0.000 0.439 230 F N -1.043 118.903 119.950 -0.007 0.000 2.619 230 F HA 0.493 5.021 4.527 0.000 0.000 0.308 230 F C -0.276 175.496 175.800 -0.046 0.000 1.097 230 F CA -1.030 56.959 58.000 -0.019 0.000 0.953 230 F CB 1.455 40.443 39.000 -0.020 0.000 1.287 230 F HN -0.146 nan 8.300 nan 0.000 0.446 231 R N 0.940 121.506 120.500 0.110 0.000 2.574 231 R HA 0.809 5.149 4.340 0.000 0.000 0.288 231 R C -1.975 174.264 176.300 -0.101 0.000 1.004 231 R CA -0.513 55.569 56.100 -0.031 0.000 0.895 231 R CB 1.427 31.700 30.300 -0.046 0.000 1.191 231 R HN 0.800 nan 8.270 nan 0.000 0.444 232 c N 4.695 123.120 118.600 -0.293 0.000 2.358 232 c HA 0.791 5.361 4.570 0.000 0.000 0.342 232 c C -0.101 173.808 174.090 -0.301 0.000 1.234 232 c CA -0.502 55.642 56.329 -0.309 0.000 1.969 232 c CB 0.343 42.537 42.510 -0.527 0.000 2.346 232 c HN 0.913 nan 8.230 nan 0.000 0.525 233 I N 4.966 125.417 120.570 -0.198 0.000 2.710 233 I HA 0.399 4.569 4.170 0.000 0.000 0.290 233 I C -1.752 174.258 176.117 -0.178 0.000 1.318 233 I CA -0.146 61.020 61.300 -0.224 0.000 1.045 233 I CB 1.754 39.638 38.000 -0.195 0.000 1.307 233 I HN 0.572 nan 8.210 nan 0.000 0.424 234 Q N 5.552 125.213 119.800 -0.232 0.000 2.347 234 Q HA 0.445 4.785 4.340 0.000 0.000 0.271 234 Q C -1.271 174.611 176.000 -0.196 0.000 1.064 234 Q CA -0.867 54.839 55.803 -0.162 0.000 0.800 234 Q CB 2.671 31.351 28.738 -0.096 0.000 1.304 234 Q HN 0.610 nan 8.270 nan 0.000 0.438 235 N N 2.238 120.859 118.700 -0.132 0.000 2.520 235 N HA 0.283 5.023 4.740 0.000 0.000 0.273 235 N C -0.315 175.147 175.510 -0.080 0.000 1.155 235 N CA 0.202 53.179 53.050 -0.122 0.000 0.967 235 N CB 0.710 39.165 38.487 -0.053 0.000 1.092 235 N HN 0.387 nan 8.380 nan 0.000 0.457 236 M N 2.373 121.928 119.600 -0.075 0.000 2.578 236 M HA 0.502 4.982 4.480 0.000 0.000 0.321 236 M C -1.969 174.334 176.300 0.006 0.000 1.182 236 M CA -1.990 53.293 55.300 -0.029 0.000 0.965 236 M CB 1.076 33.655 32.600 -0.035 0.000 1.694 236 M HN 0.301 nan 8.290 nan 0.000 0.461 237 P HA 0.368 nan 4.420 nan 0.000 0.297 237 P C -0.425 176.891 177.300 0.027 0.000 1.307 237 P CA -0.238 62.876 63.100 0.023 0.000 0.773 237 P CB 1.333 33.045 31.700 0.021 0.000 1.265 238 E N -1.233 118.982 120.200 0.026 0.000 2.472 238 E HA 0.077 4.427 4.350 0.000 0.000 0.196 238 E C -0.172 176.441 176.600 0.022 0.000 1.033 238 E CA 0.404 56.819 56.400 0.025 0.000 0.886 238 E CB 0.252 29.965 29.700 0.023 0.000 0.944 238 E HN 0.513 nan 8.360 nan 0.000 0.492 239 T N -1.093 113.473 114.554 0.021 0.000 2.881 239 T HA 0.457 4.807 4.350 0.000 0.000 0.291 239 T C 0.066 174.779 174.700 0.021 0.000 0.990 239 T CA -0.824 61.287 62.100 0.019 0.000 0.976 239 T CB 1.128 70.006 68.868 0.016 0.000 0.970 239 T HN 0.100 nan 8.240 nan 0.000 0.438 240 L N 0.643 121.879 121.223 0.022 0.000 3.573 240 L HA -0.094 4.246 4.340 0.000 0.000 0.578 240 L C -2.435 174.452 176.870 0.029 0.000 1.299 240 L CA -0.601 54.254 54.840 0.024 0.000 0.914 240 L CB -1.487 40.585 42.059 0.021 0.000 1.563 240 L HN 0.518 nan 8.230 nan 0.000 0.860 241 P HA 0.223 nan 4.420 nan 0.000 0.271 241 P C -0.427 176.903 177.300 0.051 0.000 1.233 241 P CA 0.171 63.296 63.100 0.042 0.000 0.764 241 P CB 0.577 32.305 31.700 0.046 0.000 0.825 242 N N 2.257 120.990 118.700 0.056 0.000 2.751 242 N HA 0.208 4.948 4.740 0.000 0.000 0.234 242 N C -1.325 174.229 175.510 0.073 0.000 1.403 242 N CA -0.469 52.617 53.050 0.061 0.000 0.747 242 N CB 0.243 38.758 38.487 0.045 0.000 1.326 242 N HN 0.190 nan 8.380 nan 0.000 0.532 243 N N 0.505 119.270 118.700 0.108 0.000 2.354 243 N HA 0.354 5.095 4.740 0.000 0.000 0.287 243 N C -0.636 174.983 175.510 0.182 0.000 1.016 243 N CA -0.363 52.760 53.050 0.122 0.000 0.871 243 N CB 1.715 40.263 38.487 0.102 0.000 1.299 243 N HN 0.411 nan 8.380 nan 0.000 0.482 244 S N 0.314 116.101 115.700 0.145 0.000 2.672 244 S HA 0.580 5.050 4.470 0.000 0.000 0.276 244 S C -0.180 174.546 174.600 0.209 0.000 1.207 244 S CA -0.564 57.727 58.200 0.151 0.000 1.002 244 S CB 1.418 64.686 63.200 0.114 0.000 0.998 244 S HN 0.554 nan 8.310 nan 0.000 0.542 245 c N 2.537 121.291 118.600 0.256 0.000 2.505 245 c HA 0.650 5.220 4.570 0.000 0.000 0.342 245 c C -1.418 172.865 174.090 0.322 0.000 1.121 245 c CA -0.583 55.916 56.329 0.284 0.000 1.306 245 c CB -0.161 42.567 42.510 0.364 0.000 1.897 245 c HN 0.911 nan 8.230 nan 0.000 0.446 246 Y N 3.769 124.143 120.300 0.124 0.000 2.429 246 Y HA 0.777 5.327 4.550 0.000 0.000 0.342 246 Y C -0.140 175.815 175.900 0.093 0.000 1.004 246 Y CA -0.075 58.096 58.100 0.117 0.000 1.075 246 Y CB 1.747 40.275 38.460 0.113 0.000 1.214 246 Y HN 0.628 nan 8.280 nan 0.000 0.455 247 S N 3.500 119.043 115.700 -0.262 0.000 2.535 247 S HA 0.902 5.372 4.470 0.000 0.000 0.272 247 S C -1.868 172.445 174.600 -0.478 0.000 1.149 247 S CA 0.030 58.136 58.200 -0.156 0.000 0.888 247 S CB 0.796 63.960 63.200 -0.060 0.000 1.110 247 S HN 1.317 nan 8.310 nan 0.000 0.463 248 A N 2.126 124.699 122.820 -0.412 0.000 2.589 248 A HA 0.968 5.288 4.320 0.000 0.000 0.296 248 A C -0.132 176.940 177.584 -0.852 0.000 1.062 248 A CA -0.115 51.514 52.037 -0.682 0.000 0.686 248 A CB 1.125 19.871 19.000 -0.424 0.000 1.282 248 A HN 1.612 nan 8.150 nan 0.000 0.404 249 G N -0.345 107.679 108.800 -1.294 0.000 2.606 249 G HA2 0.595 4.555 3.960 0.000 0.000 0.300 249 G HA3 0.595 4.555 3.960 0.000 0.000 0.300 249 G C -1.492 173.366 174.900 -0.070 0.000 1.360 249 G CA -0.596 44.083 45.100 -0.700 0.000 0.783 249 G HN 0.776 nan 8.290 nan 0.000 0.484 250 I N 0.639 121.424 120.570 0.358 0.000 2.460 250 I HA 0.669 4.839 4.170 0.000 0.000 0.298 250 I C 0.349 176.755 176.117 0.482 0.000 0.989 250 I CA -0.685 60.873 61.300 0.430 0.000 1.173 250 I CB 1.871 40.078 38.000 0.345 0.000 1.338 250 I HN 0.724 nan 8.210 nan 0.000 0.456 251 A N 4.738 127.823 122.820 0.442 0.000 2.572 251 A HA 0.669 4.989 4.320 0.000 0.000 0.295 251 A C -1.156 176.646 177.584 0.362 0.000 1.072 251 A CA -0.763 51.477 52.037 0.337 0.000 0.691 251 A CB 1.819 20.947 19.000 0.214 0.000 1.291 251 A HN 0.603 nan 8.150 nan 0.000 0.404 252 K N 1.538 122.089 120.400 0.252 0.000 2.248 252 K HA 0.671 4.991 4.320 0.000 0.000 0.281 252 K C -1.385 175.242 176.600 0.046 0.000 1.054 252 K CA 0.090 56.418 56.287 0.068 0.000 0.903 252 K CB 0.168 32.631 32.500 -0.062 0.000 1.077 252 K HN 0.557 nan 8.250 nan 0.000 0.474 253 L N 2.917 124.190 121.223 0.084 0.000 2.346 253 L HA 0.504 4.844 4.340 0.000 0.000 0.274 253 L C -0.290 176.574 176.870 -0.011 0.000 1.007 253 L CA -1.188 53.644 54.840 -0.014 0.000 0.818 253 L CB 1.989 43.922 42.059 -0.211 0.000 1.284 253 L HN 0.655 nan 8.230 nan 0.000 0.424 254 E N 1.268 121.425 120.200 -0.071 0.000 2.214 254 E HA 0.133 4.483 4.350 0.000 0.000 0.274 254 E C -0.631 175.897 176.600 -0.119 0.000 0.977 254 E CA -0.560 55.789 56.400 -0.085 0.000 0.827 254 E CB 1.385 31.007 29.700 -0.130 0.000 1.130 254 E HN 0.444 nan 8.360 nan 0.000 0.394 255 E N 2.230 122.376 120.200 -0.089 0.000 2.498 255 E HA 0.087 4.437 4.350 0.000 0.000 0.252 255 E C 0.247 176.761 176.600 -0.144 0.000 1.025 255 E CA 1.126 57.476 56.400 -0.084 0.000 0.938 255 E CB -0.293 29.382 29.700 -0.041 0.000 0.947 255 E HN 0.782 nan 8.360 nan 0.000 0.478 256 G N 4.280 113.000 108.800 -0.132 0.000 2.284 256 G HA2 -0.183 3.777 3.960 0.000 0.000 0.201 256 G HA3 -0.183 3.777 3.960 0.000 0.000 0.201 256 G C -0.117 174.698 174.900 -0.141 0.000 0.998 256 G CA -0.082 44.937 45.100 -0.137 0.000 0.651 256 G HN 0.609 nan 8.290 nan 0.000 0.489 257 D N 1.386 121.691 120.400 -0.159 0.000 2.357 257 D HA 0.518 5.158 4.640 0.000 0.000 0.242 257 D C 0.492 176.711 176.300 -0.134 0.000 1.153 257 D CA 0.470 54.385 54.000 -0.142 0.000 0.918 257 D CB 0.788 41.498 40.800 -0.149 0.000 1.181 257 D HN 0.543 nan 8.370 nan 0.000 0.435 258 E N 0.196 120.334 120.200 -0.104 0.000 2.266 258 E HA 0.468 4.818 4.350 0.000 0.000 0.268 258 E C -0.658 175.908 176.600 -0.057 0.000 0.879 258 E CA -0.684 55.664 56.400 -0.086 0.000 0.762 258 E CB 2.073 31.740 29.700 -0.054 0.000 1.199 258 E HN 0.181 nan 8.360 nan 0.000 0.422 259 L N 2.779 123.977 121.223 -0.043 0.000 2.317 259 L HA 0.438 4.778 4.340 0.000 0.000 0.281 259 L C -0.308 176.688 176.870 0.210 0.000 1.024 259 L CA -0.627 54.247 54.840 0.058 0.000 0.810 259 L CB 1.341 43.404 42.059 0.008 0.000 1.240 259 L HN 0.555 nan 8.230 nan 0.000 0.427 260 Q N 3.205 123.135 119.800 0.215 0.000 2.379 260 Q HA 0.616 4.956 4.340 0.000 0.000 0.278 260 Q C -1.566 174.393 176.000 -0.069 0.000 1.068 260 Q CA -0.865 55.052 55.803 0.191 0.000 0.816 260 Q CB 2.974 31.833 28.738 0.202 0.000 1.387 260 Q HN 0.601 nan 8.270 nan 0.000 0.413 261 L N 1.971 123.023 121.223 -0.286 0.000 2.280 261 L HA 0.872 5.212 4.340 0.000 0.000 0.287 261 L C -1.331 175.378 176.870 -0.267 0.000 1.023 261 L CA -0.512 54.051 54.840 -0.462 0.000 0.819 261 L CB 1.186 42.711 42.059 -0.890 0.000 1.212 261 L HN 0.921 nan 8.230 nan 0.000 0.420 262 A N 6.425 129.049 122.820 -0.327 0.000 2.343 262 A HA 0.686 5.006 4.320 0.000 0.000 0.316 262 A C -0.746 176.679 177.584 -0.266 0.000 1.104 262 A CA -0.577 51.091 52.037 -0.616 0.000 0.768 262 A CB 1.022 19.540 19.000 -0.803 0.000 1.213 262 A HN 0.717 nan 8.150 nan 0.000 0.456 263 I N 4.211 124.632 120.570 -0.249 0.000 2.306 263 I HA 0.269 4.439 4.170 0.000 0.000 0.288 263 I C -1.905 174.245 176.117 0.056 0.000 1.036 263 I CA -1.930 59.369 61.300 -0.002 0.000 1.221 263 I CB 1.816 39.845 38.000 0.049 0.000 1.385 263 I HN 0.439 nan 8.210 nan 0.000 0.472 264 P HA 0.133 nan 4.420 nan 0.000 0.235 264 P C -0.615 176.607 177.300 -0.131 0.000 1.765 264 P CA 0.087 63.171 63.100 -0.025 0.000 1.034 264 P CB -0.076 31.633 31.700 0.015 0.000 1.984 265 R N 0.869 121.314 120.500 -0.092 0.000 2.561 265 R HA 0.273 4.613 4.340 0.000 0.000 0.266 265 R C -0.429 175.847 176.300 -0.041 0.000 1.091 265 R CA -0.739 55.319 56.100 -0.070 0.000 0.927 265 R CB 1.772 32.050 30.300 -0.037 0.000 1.240 265 R HN 0.253 nan 8.270 nan 0.000 0.449 266 E N 2.178 122.354 120.200 -0.040 0.000 2.344 266 E HA -0.007 4.343 4.350 0.000 0.000 0.270 266 E C -0.012 176.591 176.600 0.005 0.000 1.021 266 E CA -0.038 56.355 56.400 -0.012 0.000 0.887 266 E CB 0.422 30.111 29.700 -0.017 0.000 0.997 266 E HN 0.389 nan 8.360 nan 0.000 0.429 267 N N 1.552 120.262 118.700 0.017 0.000 2.688 267 N HA -0.219 4.521 4.740 0.000 0.000 0.258 267 N C -1.147 174.373 175.510 0.017 0.000 1.016 267 N CA 0.547 53.607 53.050 0.016 0.000 0.747 267 N CB -0.580 37.914 38.487 0.012 0.000 0.895 267 N HN 0.561 nan 8.380 nan 0.000 0.543 268 A N 1.358 124.191 122.820 0.022 0.000 2.498 268 A HA 0.112 4.432 4.320 0.000 0.000 0.239 268 A C 0.689 178.293 177.584 0.033 0.000 1.068 268 A CA 0.260 52.323 52.037 0.043 0.000 0.766 268 A CB 0.380 19.423 19.000 0.072 0.000 1.003 268 A HN 0.338 nan 8.150 nan 0.000 0.497 269 Q N 1.723 121.556 119.800 0.055 0.000 2.456 269 Q HA 0.411 4.752 4.340 0.000 0.000 0.234 269 Q C -0.147 175.869 176.000 0.027 0.000 1.061 269 Q CA 0.186 56.009 55.803 0.033 0.000 0.896 269 Q CB 0.372 29.134 28.738 0.039 0.000 1.233 269 Q HN 0.727 nan 8.270 nan 0.000 0.506 270 I N -2.362 118.182 120.570 -0.043 0.000 3.170 270 I HA 0.688 4.858 4.170 0.000 0.000 0.312 270 I C -0.087 175.965 176.117 -0.108 0.000 1.085 270 I CA -1.140 60.081 61.300 -0.131 0.000 0.999 270 I CB 2.120 39.964 38.000 -0.260 0.000 1.233 270 I HN 0.121 nan 8.210 nan 0.000 0.467 271 S N 1.386 117.009 115.700 -0.128 0.000 2.525 271 S HA 0.573 5.043 4.470 0.000 0.000 0.290 271 S C 0.007 174.556 174.600 -0.086 0.000 1.152 271 S CA -0.787 57.367 58.200 -0.076 0.000 1.072 271 S CB 0.905 64.077 63.200 -0.046 0.000 1.027 271 S HN 0.622 nan 8.310 nan 0.000 0.500 272 L N 3.212 124.401 121.223 -0.056 0.000 2.928 272 L HA 0.363 4.703 4.340 0.000 0.000 0.246 272 L C -0.363 176.512 176.870 0.007 0.000 1.239 272 L CA -0.267 54.541 54.840 -0.052 0.000 1.035 272 L CB 0.032 42.050 42.059 -0.068 0.000 1.360 272 L HN 0.522 nan 8.230 nan 0.000 0.529 273 D N 0.708 121.126 120.400 0.030 0.000 2.308 273 D HA 0.112 4.753 4.640 0.000 0.000 0.251 273 D C 1.245 177.620 176.300 0.126 0.000 1.127 273 D CA 0.108 54.148 54.000 0.067 0.000 0.876 273 D CB 2.285 43.122 40.800 0.062 0.000 1.176 273 D HN 0.175 nan 8.370 nan 0.000 0.446 274 G N 1.780 110.666 108.800 0.144 0.000 2.586 274 G HA2 -0.215 3.745 3.960 0.000 0.000 0.215 274 G HA3 -0.215 3.745 3.960 0.000 0.000 0.215 274 G C 0.819 175.874 174.900 0.257 0.000 1.128 274 G CA 0.316 45.544 45.100 0.213 0.000 0.774 274 G HN 0.498 nan 8.290 nan 0.000 0.543 275 D N -0.806 119.721 120.400 0.213 0.000 2.369 275 D HA 0.098 4.738 4.640 0.000 0.000 0.211 275 D C 1.414 177.919 176.300 0.341 0.000 1.077 275 D CA -0.102 54.028 54.000 0.215 0.000 0.842 275 D CB 0.407 41.282 40.800 0.124 0.000 0.947 275 D HN 0.166 nan 8.370 nan 0.000 0.509 276 V N -0.635 119.483 119.914 0.340 0.000 3.426 276 V HA 0.192 4.312 4.120 0.000 0.000 0.271 276 V C -0.278 175.890 176.094 0.123 0.000 1.530 276 V CA 0.746 63.199 62.300 0.256 0.000 1.021 276 V CB 0.981 32.880 31.823 0.127 0.000 0.824 276 V HN 0.130 nan 8.190 nan 0.000 0.432 277 T N 2.962 117.623 114.554 0.179 0.000 2.963 277 T HA 0.609 4.959 4.350 0.000 0.000 0.328 277 T C -0.988 173.911 174.700 0.331 0.000 1.048 277 T CA -0.183 61.941 62.100 0.039 0.000 1.033 277 T CB 0.518 69.373 68.868 -0.023 0.000 1.010 277 T HN 0.323 nan 8.240 nan 0.000 0.469 278 F N 1.138 121.252 119.950 0.273 0.000 2.664 278 F HA 0.932 5.459 4.527 0.000 0.000 0.317 278 F C -1.757 174.030 175.800 -0.022 0.000 1.108 278 F CA -2.022 56.098 58.000 0.200 0.000 0.957 278 F CB 1.403 40.512 39.000 0.182 0.000 1.365 278 F HN 0.336 nan 8.300 nan 0.000 0.475 279 F N 0.695 120.411 119.950 -0.391 0.000 2.605 279 F HA 0.821 5.348 4.527 0.000 0.000 0.320 279 F C -0.786 174.579 175.800 -0.726 0.000 1.159 279 F CA -1.074 56.500 58.000 -0.710 0.000 0.999 279 F CB 1.794 40.059 39.000 -1.226 0.000 1.258 279 F HN 0.998 nan 8.300 nan 0.000 0.464 280 G N 2.458 110.506 108.800 -1.252 0.000 2.660 280 G HA2 0.846 4.806 3.960 0.000 0.000 0.290 280 G HA3 0.846 4.806 3.960 0.000 0.000 0.290 280 G C -2.370 171.826 174.900 -1.174 0.000 1.432 280 G CA -0.402 43.939 45.100 -1.265 0.000 0.807 280 G HN 1.168 nan 8.290 nan 0.000 0.485 281 A N -0.515 121.983 122.820 -0.538 0.000 2.475 281 A HA 0.828 5.148 4.320 0.000 0.000 0.301 281 A C -1.696 175.996 177.584 0.180 0.000 1.059 281 A CA -0.614 51.336 52.037 -0.146 0.000 0.710 281 A CB 2.079 20.940 19.000 -0.231 0.000 1.288 281 A HN 1.749 nan 8.150 nan 0.000 0.408 282 L N 0.972 122.429 121.223 0.391 0.000 2.385 282 L HA 0.641 4.981 4.340 0.000 0.000 0.273 282 L C -0.302 176.753 176.870 0.307 0.000 0.990 282 L CA -0.363 54.696 54.840 0.365 0.000 0.821 282 L CB 1.754 44.061 42.059 0.412 0.000 1.279 282 L HN 0.698 nan 8.230 nan 0.000 0.412 283 K N 5.225 125.689 120.400 0.106 0.000 2.276 283 K HA 0.489 4.809 4.320 0.000 0.000 0.285 283 K C -0.977 175.514 176.600 -0.182 0.000 1.062 283 K CA -0.467 55.613 56.287 -0.344 0.000 0.918 283 K CB 0.544 32.758 32.500 -0.476 0.000 1.055 283 K HN 0.750 nan 8.250 nan 0.000 0.477 284 L N 5.175 126.293 121.223 -0.175 0.000 2.436 284 L HA 0.217 4.557 4.340 0.000 0.000 0.265 284 L C 0.635 177.462 176.870 -0.072 0.000 1.168 284 L CA -0.649 54.156 54.840 -0.058 0.000 0.815 284 L CB 0.453 42.519 42.059 0.012 0.000 1.109 284 L HN 0.595 nan 8.230 nan 0.000 0.462 285 L N 0.000 121.199 121.223 -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