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_N 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 3.556 118.111 114.554 0.003 0.000 2.900 143 T HA 0.488 4.838 4.350 -0.000 0.000 0.295 143 T C -0.707 173.999 174.700 0.009 0.000 1.044 143 T CA -0.529 61.576 62.100 0.009 0.000 0.995 143 T CB 2.395 71.273 68.868 0.017 0.000 1.072 143 T HN 0.685 nan 8.240 nan 0.000 0.473 144 Q N 2.397 122.207 119.800 0.017 0.000 2.390 144 Q HA 0.232 4.572 4.340 -0.000 0.000 0.249 144 Q C -0.699 175.333 176.000 0.053 0.000 0.996 144 Q CA -0.681 55.134 55.803 0.020 0.000 0.899 144 Q CB 0.620 29.372 28.738 0.023 0.000 1.216 144 Q HN 0.514 nan 8.270 nan 0.000 0.465 145 D N 1.738 122.167 120.400 0.048 0.000 2.357 145 D HA 0.251 4.891 4.640 -0.000 0.000 0.242 145 D C -0.112 176.261 176.300 0.120 0.000 1.153 145 D CA 0.031 54.081 54.000 0.084 0.000 0.918 145 D CB 0.819 41.663 40.800 0.075 0.000 1.181 145 D HN 0.604 nan 8.370 nan 0.000 0.435 146 C N -0.036 119.342 119.300 0.130 0.000 3.302 146 C HA 0.759 5.219 4.460 -0.000 0.000 0.347 146 C C -1.214 173.720 174.990 -0.092 0.000 1.218 146 C CA -1.164 57.918 59.018 0.106 0.000 1.234 146 C CB 0.072 27.942 27.740 0.216 0.000 1.551 146 C HN 0.684 nan 8.230 nan 0.000 0.501 147 L N 1.419 122.488 121.223 -0.257 0.000 2.422 147 L HA 0.795 5.135 4.340 -0.000 0.000 0.264 147 L C -0.949 175.551 176.870 -0.616 0.000 0.984 147 L CA -0.071 54.451 54.840 -0.530 0.000 0.819 147 L CB 2.001 43.853 42.059 -0.346 0.000 1.330 147 L HN 1.036 nan 8.230 nan 0.000 0.410 148 Q N 3.809 123.132 119.800 -0.795 0.000 2.372 148 Q HA 0.694 5.034 4.340 -0.000 0.000 0.273 148 Q C -2.095 173.706 176.000 -0.332 0.000 1.078 148 Q CA -0.716 54.797 55.803 -0.484 0.000 0.806 148 Q CB 2.385 30.966 28.738 -0.262 0.000 1.332 148 Q HN 0.725 nan 8.270 nan 0.000 0.435 149 L N 4.457 125.508 121.223 -0.286 0.000 2.354 149 L HA 0.700 5.040 4.340 -0.000 0.000 0.269 149 L C -0.427 176.485 176.870 0.070 0.000 1.005 149 L CA -1.055 53.691 54.840 -0.157 0.000 0.819 149 L CB 1.966 43.781 42.059 -0.407 0.000 1.311 149 L HN 0.669 nan 8.230 nan 0.000 0.423 150 I N -0.859 119.902 120.570 0.320 0.000 2.828 150 I HA 0.818 4.988 4.170 -0.000 0.000 0.302 150 I C 0.025 176.487 176.117 0.574 0.000 1.101 150 I CA -1.023 60.561 61.300 0.474 0.000 1.031 150 I CB 2.065 40.246 38.000 0.302 0.000 1.231 150 I HN 0.621 nan 8.210 nan 0.000 0.427 151 A N 2.447 125.541 122.820 0.457 0.000 2.540 151 A HA 0.100 4.420 4.320 -0.000 0.000 0.239 151 A C -0.269 177.367 177.584 0.086 0.000 1.061 151 A CA 0.280 52.388 52.037 0.118 0.000 0.758 151 A CB -0.149 18.842 19.000 -0.015 0.000 0.991 151 A HN 0.803 nan 8.150 nan 0.000 0.502 152 D N 1.771 122.176 120.400 0.008 0.000 2.467 152 D HA 0.288 4.928 4.640 -0.000 0.000 0.220 152 D C 1.221 177.511 176.300 -0.016 0.000 1.103 152 D CA 0.342 54.354 54.000 0.020 0.000 0.886 152 D CB 0.321 41.135 40.800 0.023 0.000 1.025 152 D HN 0.383 nan 8.370 nan 0.000 0.514 153 S N 2.648 118.348 115.700 0.001 0.000 2.537 153 S HA -0.117 4.353 4.470 -0.000 0.000 0.240 153 S C 1.125 175.720 174.600 -0.009 0.000 0.981 153 S CA 0.391 58.586 58.200 -0.010 0.000 0.948 153 S CB 0.003 63.206 63.200 0.005 0.000 0.759 153 S HN 0.465 nan 8.310 nan 0.000 0.531 154 E N 1.075 121.272 120.200 -0.004 0.000 2.479 154 E HA 0.186 4.536 4.350 -0.000 0.000 0.193 154 E C -0.127 176.467 176.600 -0.010 0.000 1.049 154 E CA 0.264 56.663 56.400 -0.003 0.000 0.870 154 E CB 0.398 30.102 29.700 0.006 0.000 0.944 154 E HN 0.441 nan 8.360 nan 0.000 0.492 155 T N 2.183 116.723 114.554 -0.022 0.000 2.907 155 T HA 0.399 4.749 4.350 -0.000 0.000 0.292 155 T C -2.585 172.090 174.700 -0.042 0.000 1.043 155 T CA -1.348 60.735 62.100 -0.029 0.000 1.003 155 T CB 2.672 71.519 68.868 -0.033 0.000 1.084 155 T HN -0.064 nan 8.240 nan 0.000 0.483 156 P HA 0.268 nan 4.420 nan 0.000 0.281 156 P C -0.167 177.102 177.300 -0.052 0.000 1.249 156 P CA -0.468 62.608 63.100 -0.040 0.000 0.810 156 P CB 0.323 32.008 31.700 -0.025 0.000 1.008 157 T N -0.114 114.406 114.554 -0.057 0.000 2.946 157 T HA 0.181 4.531 4.350 -0.000 0.000 0.311 157 T C 0.691 175.378 174.700 -0.022 0.000 1.063 157 T CA -0.325 61.738 62.100 -0.061 0.000 1.139 157 T CB -0.273 68.562 68.868 -0.055 0.000 0.994 157 T HN 0.214 nan 8.240 nan 0.000 0.547 158 I N 2.878 123.448 120.570 0.001 0.000 2.371 158 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 158 I C 0.529 176.714 176.117 0.113 0.000 1.028 158 I CA -0.670 60.652 61.300 0.037 0.000 1.345 158 I CB 0.936 38.946 38.000 0.018 0.000 1.407 158 I HN 0.532 nan 8.210 nan 0.000 0.501 159 Q N 6.854 126.702 119.800 0.080 0.000 2.307 159 Q HA 0.386 4.726 4.340 -0.000 0.000 0.262 159 Q C -0.614 175.455 176.000 0.115 0.000 0.961 159 Q CA -0.380 55.489 55.803 0.110 0.000 0.882 159 Q CB 2.140 30.914 28.738 0.060 0.000 1.264 159 Q HN 0.516 nan 8.270 nan 0.000 0.446 160 K N 0.878 121.398 120.400 0.199 0.000 3.309 160 K HA 0.280 4.600 4.320 -0.000 0.000 0.187 160 K C -0.288 176.436 176.600 0.207 0.000 1.085 160 K CA -0.276 56.114 56.287 0.172 0.000 0.867 160 K CB 1.046 33.639 32.500 0.154 0.000 0.846 160 K HN 0.929 nan 8.250 nan 0.000 0.522 161 G N 1.019 109.898 108.800 0.131 0.000 2.912 161 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.246 161 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.246 161 G C 0.379 175.320 174.900 0.068 0.000 0.352 161 G CA 0.415 45.566 45.100 0.085 0.000 1.051 161 G HN 0.373 nan 8.290 nan 0.000 0.501 162 S N 0.230 115.907 115.700 -0.039 0.000 1.811 162 S HA -0.260 4.210 4.470 -0.000 0.000 0.234 162 S C 0.797 175.201 174.600 -0.326 0.000 0.947 162 S CA 2.060 60.122 58.200 -0.231 0.000 1.485 162 S CB -1.252 61.721 63.200 -0.378 0.000 1.892 162 S HN 1.358 nan 8.310 nan 0.000 0.542 163 Y N 1.051 121.377 120.300 0.042 0.000 2.528 163 Y HA 0.642 5.192 4.550 -0.000 0.000 0.335 163 Y C 0.522 176.432 175.900 0.016 0.000 1.093 163 Y CA -0.602 57.488 58.100 -0.017 0.000 1.134 163 Y CB 1.715 40.163 38.460 -0.019 0.000 1.253 163 Y HN -0.001 nan 8.280 nan 0.000 0.478 164 T N 2.968 117.554 114.554 0.053 0.000 2.841 164 T HA 0.497 4.847 4.350 -0.000 0.000 0.285 164 T C -1.277 173.331 174.700 -0.153 0.000 0.991 164 T CA -0.685 61.443 62.100 0.045 0.000 0.966 164 T CB 0.276 69.149 68.868 0.008 0.000 0.962 164 T HN 0.206 nan 8.240 nan 0.000 0.438 165 F N 1.565 121.488 119.950 -0.045 0.000 2.450 165 F HA 0.569 5.096 4.527 -0.000 0.000 0.332 165 F C 0.316 175.962 175.800 -0.256 0.000 1.093 165 F CA -1.154 56.775 58.000 -0.119 0.000 1.003 165 F CB 1.198 40.145 39.000 -0.090 0.000 1.151 165 F HN 0.186 nan 8.300 nan 0.000 0.474 166 V N 4.658 124.383 119.914 -0.316 0.000 2.583 166 V HA 0.247 4.367 4.120 -0.000 0.000 0.287 166 V C -2.003 173.563 176.094 -0.880 0.000 1.051 166 V CA -1.630 60.249 62.300 -0.702 0.000 1.010 166 V CB 0.973 32.061 31.823 -1.227 0.000 0.988 166 V HN 0.488 nan 8.190 nan 0.000 0.478 167 P HA 0.133 nan 4.420 nan 0.000 0.279 167 P C -0.892 176.186 177.300 -0.369 0.000 1.318 167 P CA -0.342 62.539 63.100 -0.365 0.000 0.819 167 P CB 0.227 31.815 31.700 -0.188 0.000 0.927 168 W N 4.066 125.391 121.300 0.042 0.000 2.237 168 W HA 0.456 5.116 4.660 -0.000 0.000 0.335 168 W C 0.128 176.668 176.519 0.036 0.000 1.230 168 W CA -0.790 56.585 57.345 0.050 0.000 1.253 168 W CB 0.784 30.290 29.460 0.076 0.000 1.129 168 W HN 0.204 nan 8.180 nan 0.000 0.590 169 L N 3.732 125.172 121.223 0.362 0.000 2.409 169 L HA 0.461 4.801 4.340 -0.000 0.000 0.272 169 L C -0.964 176.009 176.870 0.171 0.000 0.980 169 L CA -1.076 53.886 54.840 0.202 0.000 0.826 169 L CB 1.295 43.448 42.059 0.157 0.000 1.268 169 L HN 0.365 nan 8.230 nan 0.000 0.407 170 L N 3.396 124.680 121.223 0.102 0.000 2.534 170 L HA 0.179 4.519 4.340 -0.000 0.000 0.271 170 L C 1.211 178.120 176.870 0.066 0.000 1.178 170 L CA 1.031 55.898 54.840 0.045 0.000 0.907 170 L CB 0.976 43.046 42.059 0.019 0.000 1.164 170 L HN 0.899 nan 8.230 nan 0.000 0.482 171 S N 5.157 120.887 115.700 0.050 0.000 2.371 171 S HA 0.198 4.668 4.470 -0.000 0.000 0.221 171 S C 0.037 174.781 174.600 0.239 0.000 1.036 171 S CA 0.699 58.982 58.200 0.138 0.000 0.965 171 S CB -0.059 63.236 63.200 0.159 0.000 0.845 171 S HN 0.690 nan 8.310 nan 0.000 0.475 172 F N -0.231 119.725 119.950 0.010 0.000 2.740 172 F HA 0.589 5.116 4.527 -0.000 0.000 0.312 172 F C -1.415 174.385 175.800 -0.000 0.000 1.121 172 F CA -1.203 56.802 58.000 0.007 0.000 0.977 172 F CB 0.839 39.845 39.000 0.009 0.000 1.265 172 F HN -0.068 nan 8.300 nan 0.000 0.443 173 K N 3.934 124.376 120.400 0.071 0.000 2.507 173 K HA 0.580 4.900 4.320 -0.000 0.000 0.252 173 K C -1.688 175.009 176.600 0.161 0.000 0.943 173 K CA -0.757 55.505 56.287 -0.042 0.000 0.808 173 K CB 1.906 34.382 32.500 -0.040 0.000 1.142 173 K HN 1.014 nan 8.250 nan 0.000 0.426 174 R N 3.078 123.684 120.500 0.177 0.000 2.534 174 R HA 0.508 4.848 4.340 -0.000 0.000 0.301 174 R C -0.362 176.005 176.300 0.112 0.000 0.961 174 R CA 0.470 56.692 56.100 0.203 0.000 0.871 174 R CB 1.513 32.003 30.300 0.317 0.000 1.170 174 R HN 0.957 nan 8.270 nan 0.000 0.446 175 G N 1.425 110.274 108.800 0.081 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 0.041 174.967 174.900 0.044 0.000 1.339 175 G CA 0.013 45.148 45.100 0.058 0.000 0.884 175 G HN 0.754 nan 8.290 nan 0.000 0.559 176 S N -1.661 114.064 115.700 0.040 0.000 2.733 176 S HA 0.597 5.067 4.470 -0.000 0.000 0.247 176 S C 1.983 176.607 174.600 0.039 0.000 1.043 176 S CA 1.092 59.311 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 2.115 nan 8.310 nan 0.000 0.586 177 A N 1.511 124.370 122.820 0.065 0.000 2.016 177 A HA 0.481 4.801 4.320 -0.000 0.000 0.217 177 A C 0.725 178.365 177.584 0.095 0.000 1.162 177 A CA 0.558 52.661 52.037 0.111 0.000 0.662 177 A CB -0.239 18.869 19.000 0.180 0.000 0.812 177 A HN 0.545 nan 8.150 nan 0.000 0.450 178 L N -0.832 120.419 121.223 0.047 0.000 2.354 178 L HA 0.621 4.961 4.340 -0.000 0.000 0.269 178 L C -0.483 176.347 176.870 -0.067 0.000 1.005 178 L CA -0.515 54.302 54.840 -0.038 0.000 0.819 178 L CB 2.150 44.171 42.059 -0.063 0.000 1.311 178 L HN 0.200 nan 8.230 nan 0.000 0.423 179 E N 0.726 120.869 120.200 -0.096 0.000 2.408 179 E HA 0.270 4.620 4.350 -0.000 0.000 0.275 179 E C -1.595 174.944 176.600 -0.101 0.000 0.935 179 E CA -0.768 55.583 56.400 -0.082 0.000 0.775 179 E CB 2.972 32.639 29.700 -0.054 0.000 1.277 179 E HN 0.459 nan 8.360 nan 0.000 0.455 180 E N 2.325 122.478 120.200 -0.079 0.000 2.197 180 E HA 0.231 4.581 4.350 -0.000 0.000 0.281 180 E C -1.255 175.325 176.600 -0.034 0.000 0.995 180 E CA -0.314 56.047 56.400 -0.065 0.000 0.808 180 E CB 1.157 30.831 29.700 -0.043 0.000 1.093 180 E HN 0.284 nan 8.360 nan 0.000 0.394 181 K N 4.377 124.763 120.400 -0.023 0.000 2.637 181 K HA 0.098 4.418 4.320 -0.000 0.000 0.248 181 K C -1.073 175.527 176.600 0.001 0.000 0.971 181 K CA -0.274 56.005 56.287 -0.015 0.000 0.858 181 K CB 0.751 33.233 32.500 -0.030 0.000 1.170 181 K HN 0.661 nan 8.250 nan 0.000 0.443 182 E N 3.231 123.435 120.200 0.007 0.000 2.210 182 E HA -0.349 4.000 4.350 -0.000 0.000 0.201 182 E C -0.452 176.167 176.600 0.033 0.000 1.339 182 E CA 0.715 57.118 56.400 0.006 0.000 0.699 182 E CB -1.106 28.583 29.700 -0.019 0.000 1.126 182 E HN 0.901 nan 8.360 nan 0.000 0.355 183 N N -0.635 118.118 118.700 0.088 0.000 2.741 183 N HA -0.210 4.530 4.740 -0.000 0.000 0.251 183 N C -0.726 174.948 175.510 0.273 0.000 1.112 183 N CA 1.797 54.969 53.050 0.204 0.000 0.750 183 N CB -0.170 38.407 38.487 0.150 0.000 1.119 183 N HN 0.358 nan 8.380 nan 0.000 0.561 184 K N 0.061 120.546 120.400 0.143 0.000 2.444 184 K HA 0.566 4.886 4.320 -0.000 0.000 0.252 184 K C -0.271 176.331 176.600 0.005 0.000 0.993 184 K CA -0.684 55.677 56.287 0.123 0.000 0.847 184 K CB 1.696 34.238 32.500 0.069 0.000 1.340 184 K HN -0.006 nan 8.250 nan 0.000 0.446 185 I N 2.624 123.158 120.570 -0.060 0.000 2.315 185 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 185 I C -0.754 175.263 176.117 -0.166 0.000 1.006 185 I CA -0.830 60.350 61.300 -0.200 0.000 1.265 185 I CB 0.921 38.678 38.000 -0.406 0.000 1.387 185 I HN 0.257 nan 8.210 nan 0.000 0.475 186 L N 8.540 129.672 121.223 -0.150 0.000 2.282 186 L HA 0.465 4.805 4.340 -0.000 0.000 0.288 186 L C -0.412 176.362 176.870 -0.161 0.000 1.033 186 L CA -0.274 54.485 54.840 -0.134 0.000 0.807 186 L CB 1.549 43.554 42.059 -0.090 0.000 1.209 186 L HN 0.263 nan 8.230 nan 0.000 0.423 187 V N 6.235 126.037 119.914 -0.186 0.000 2.498 187 V HA 0.349 4.469 4.120 -0.000 0.000 0.279 187 V C 0.732 176.769 176.094 -0.094 0.000 1.048 187 V CA -0.421 61.762 62.300 -0.196 0.000 0.967 187 V CB 1.037 32.696 31.823 -0.274 0.000 0.988 187 V HN 0.776 nan 8.190 nan 0.000 0.473 188 K N 2.732 123.114 120.400 -0.031 0.000 2.402 188 K HA 0.377 4.697 4.320 -0.000 0.000 0.204 188 K C -0.009 176.609 176.600 0.030 0.000 1.056 188 K CA 0.097 56.381 56.287 -0.006 0.000 1.069 188 K CB 1.212 33.712 32.500 -0.001 0.000 0.888 188 K HN 0.697 nan 8.250 nan 0.000 0.546 189 E N 0.945 121.194 120.200 0.081 0.000 2.287 189 E HA 0.174 4.524 4.350 -0.000 0.000 0.274 189 E C -1.244 175.447 176.600 0.152 0.000 0.896 189 E CA -0.235 56.224 56.400 0.098 0.000 0.788 189 E CB 1.879 31.639 29.700 0.099 0.000 1.244 189 E HN -0.143 nan 8.360 nan 0.000 0.408 190 T N 1.573 116.176 114.554 0.081 0.000 2.946 190 T HA 0.447 4.796 4.350 -0.000 0.000 0.311 190 T C 0.337 175.081 174.700 0.074 0.000 1.063 190 T CA 0.542 62.688 62.100 0.076 0.000 1.139 190 T CB 0.774 69.651 68.868 0.016 0.000 0.994 190 T HN 0.716 nan 8.240 nan 0.000 0.547 191 G N 1.190 110.042 108.800 0.087 0.000 2.317 191 G HA2 0.373 4.333 3.960 -0.000 0.000 0.293 191 G HA3 0.373 4.333 3.960 -0.000 0.000 0.293 191 G C -2.244 172.577 174.900 -0.133 0.000 1.287 191 G CA -0.987 44.051 45.100 -0.103 0.000 0.850 191 G HN 0.484 nan 8.290 nan 0.000 0.515 192 Y N -0.115 120.135 120.300 -0.084 0.000 2.326 192 Y HA 0.728 5.278 4.550 -0.000 0.000 0.337 192 Y C -0.115 175.709 175.900 -0.126 0.000 1.023 192 Y CA -0.266 57.855 58.100 0.035 0.000 1.143 192 Y CB 1.283 39.760 38.460 0.028 0.000 1.183 192 Y HN 0.367 nan 8.280 nan 0.000 0.485 193 F N 2.819 122.918 119.950 0.249 0.000 2.561 193 F HA 0.422 4.949 4.527 -0.000 0.000 0.321 193 F C -0.828 175.144 175.800 0.287 0.000 1.065 193 F CA -1.495 56.635 58.000 0.216 0.000 0.934 193 F CB 1.308 40.377 39.000 0.115 0.000 1.215 193 F HN 0.260 nan 8.300 nan 0.000 0.471 194 F N 4.122 124.269 119.950 0.328 0.000 2.332 194 F HA 0.655 5.182 4.527 -0.000 0.000 0.368 194 F C -0.854 175.115 175.800 0.282 0.000 1.110 194 F CA -1.003 57.148 58.000 0.253 0.000 1.087 194 F CB 0.135 39.248 39.000 0.187 0.000 1.235 194 F HN 0.236 nan 8.300 nan 0.000 0.470 195 I N 7.398 127.813 120.570 -0.259 0.000 2.437 195 I HA 0.383 4.553 4.170 -0.000 0.000 0.298 195 I C -1.065 174.765 176.117 -0.479 0.000 0.984 195 I CA -1.063 60.087 61.300 -0.251 0.000 1.214 195 I CB 1.426 39.428 38.000 0.004 0.000 1.365 195 I HN 0.597 nan 8.210 nan 0.000 0.469 196 Y N 2.510 122.582 120.300 -0.379 0.000 2.544 196 Y HA 0.904 5.454 4.550 -0.000 0.000 0.342 196 Y C -0.562 175.265 175.900 -0.122 0.000 1.062 196 Y CA -1.172 56.690 58.100 -0.397 0.000 1.023 196 Y CB 1.756 40.036 38.460 -0.299 0.000 1.308 196 Y HN 0.634 nan 8.280 nan 0.000 0.457 197 G N 1.809 110.480 108.800 -0.216 0.000 2.759 197 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 -2.570 172.131 174.900 -0.331 0.000 1.434 197 G CA -0.956 44.034 45.100 -0.182 0.000 0.980 197 G HN 0.891 nan 8.290 nan 0.000 0.531 198 Q N 0.706 120.180 119.800 -0.542 0.000 2.359 198 Q HA 0.724 5.064 4.340 -0.000 0.000 0.274 198 Q C -1.798 173.912 176.000 -0.484 0.000 1.074 198 Q CA -0.720 54.812 55.803 -0.451 0.000 0.810 198 Q CB 2.936 31.367 28.738 -0.512 0.000 1.342 198 Q HN 0.487 nan 8.270 nan 0.000 0.427 199 V N 3.350 123.089 119.914 -0.292 0.000 2.789 199 V HA 0.452 4.572 4.120 -0.000 0.000 0.311 199 V C -1.188 174.701 176.094 -0.341 0.000 1.073 199 V CA -0.909 61.150 62.300 -0.402 0.000 0.921 199 V CB 1.856 33.296 31.823 -0.638 0.000 1.009 199 V HN 0.773 nan 8.190 nan 0.000 0.426 200 L N 4.953 125.967 121.223 -0.348 0.000 2.262 200 L HA 0.574 4.914 4.340 -0.000 0.000 0.288 200 L C -1.072 175.611 176.870 -0.311 0.000 1.035 200 L CA -0.055 54.668 54.840 -0.194 0.000 0.820 200 L CB 0.336 42.351 42.059 -0.073 0.000 1.204 200 L HN 0.540 nan 8.230 nan 0.000 0.424 201 Y N 2.557 122.863 120.300 0.009 0.000 2.313 201 Y HA 0.424 4.974 4.550 -0.000 0.000 0.332 201 Y C 1.365 177.265 175.900 -0.001 0.000 1.071 201 Y CA -0.011 58.087 58.100 -0.003 0.000 1.169 201 Y CB 1.468 39.924 38.460 -0.006 0.000 1.192 201 Y HN 0.674 nan 8.280 nan 0.000 0.487 202 T N -2.376 112.251 114.554 0.121 0.000 3.288 202 T HA 0.122 4.472 4.350 -0.000 0.000 0.293 202 T C -0.357 174.386 174.700 0.072 0.000 1.008 202 T CA -0.551 61.593 62.100 0.074 0.000 0.929 202 T CB -0.146 68.742 68.868 0.033 0.000 1.152 202 T HN 0.512 nan 8.240 nan 0.000 0.517 203 D N 1.286 121.748 120.400 0.104 0.000 2.255 203 D HA 0.306 4.946 4.640 -0.000 0.000 0.249 203 D C 0.748 177.075 176.300 0.045 0.000 1.078 203 D CA -0.372 53.671 54.000 0.072 0.000 0.896 203 D CB 1.992 42.844 40.800 0.088 0.000 1.194 203 D HN 0.031 nan 8.370 nan 0.000 0.429 204 K N 0.671 121.092 120.400 0.035 0.000 2.366 204 K HA 0.041 4.361 4.320 -0.000 0.000 0.198 204 K C 0.337 176.959 176.600 0.037 0.000 1.044 204 K CA 0.255 56.562 56.287 0.032 0.000 0.973 204 K CB -0.048 32.471 32.500 0.031 0.000 0.767 204 K HN 0.355 nan 8.250 nan 0.000 0.475 205 T N 1.114 115.688 114.554 0.033 0.000 2.939 205 T HA -0.135 4.215 4.350 -0.000 0.000 0.312 205 T C 0.911 175.642 174.700 0.052 0.000 1.064 205 T CA 0.630 62.766 62.100 0.059 0.000 1.136 205 T CB 0.143 69.023 68.868 0.021 0.000 1.035 205 T HN 0.405 nan 8.240 nan 0.000 0.538 206 Y N 1.465 121.742 120.300 -0.038 0.000 2.298 206 Y HA 0.144 4.694 4.550 -0.000 0.000 0.287 206 Y C 0.631 176.497 175.900 -0.057 0.000 1.164 206 Y CA 0.531 58.607 58.100 -0.040 0.000 1.229 206 Y CB 0.060 38.499 38.460 -0.035 0.000 0.977 206 Y HN 0.615 nan 8.280 nan 0.000 0.538 207 A N 1.359 123.655 122.820 -0.874 0.000 2.465 207 A HA 0.647 4.967 4.320 -0.000 0.000 0.292 207 A C -0.945 176.302 177.584 -0.561 0.000 1.041 207 A CA -0.927 50.630 52.037 -0.799 0.000 0.718 207 A CB 1.050 19.354 19.000 -1.161 0.000 1.266 207 A HN 0.197 nan 8.150 nan 0.000 0.403 208 M N 0.919 120.215 119.600 -0.507 0.000 2.777 208 M HA 0.901 5.381 4.480 -0.000 0.000 0.307 208 M C 0.493 176.312 176.300 -0.802 0.000 1.228 208 M CA -0.081 54.814 55.300 -0.675 0.000 0.871 208 M CB 1.681 33.764 32.600 -0.861 0.000 1.721 208 M HN 1.656 nan 8.290 nan 0.000 0.487 209 G N 0.139 108.364 108.800 -0.959 0.000 2.337 209 G HA2 0.448 4.408 3.960 -0.000 0.000 0.298 209 G HA3 0.448 4.408 3.960 -0.000 0.000 0.298 209 G C -2.011 172.837 174.900 -0.087 0.000 1.335 209 G CA -0.791 43.996 45.100 -0.522 0.000 0.875 209 G HN 1.096 nan 8.290 nan 0.000 0.579 210 H N -2.087 116.991 119.070 0.013 0.000 2.960 210 H HA 0.837 5.393 4.556 -0.000 0.000 0.338 210 H C -0.937 174.371 175.328 -0.032 0.000 1.261 210 H CA -1.303 54.751 56.048 0.010 0.000 1.136 210 H CB 1.576 31.361 29.762 0.038 0.000 1.875 210 H HN 0.553 nan 8.280 nan 0.000 0.550 211 L N 1.472 122.733 121.223 0.063 0.000 2.362 211 L HA 0.471 4.811 4.340 -0.000 0.000 0.275 211 L C -0.719 176.155 176.870 0.007 0.000 0.998 211 L CA -0.838 54.007 54.840 0.009 0.000 0.820 211 L CB 2.056 44.102 42.059 -0.021 0.000 1.270 211 L HN 0.531 nan 8.230 nan 0.000 0.415 212 I N 3.314 123.914 120.570 0.050 0.000 2.307 212 I HA 0.243 4.413 4.170 -0.000 0.000 0.287 212 I C -0.104 176.026 176.117 0.022 0.000 1.054 212 I CA -0.136 61.196 61.300 0.052 0.000 1.218 212 I CB 0.890 39.030 38.000 0.233 0.000 1.398 212 I HN 0.654 nan 8.210 nan 0.000 0.475 213 Q N 5.870 125.665 119.800 -0.008 0.000 2.248 213 Q HA 0.592 4.932 4.340 -0.000 0.000 0.263 213 Q C -0.377 175.616 176.000 -0.010 0.000 1.007 213 Q CA -0.969 54.816 55.803 -0.030 0.000 0.877 213 Q CB 2.643 31.353 28.738 -0.047 0.000 1.315 213 Q HN 0.475 nan 8.270 nan 0.000 0.454 214 R N 1.081 121.557 120.500 -0.041 0.000 2.480 214 R HA 0.304 4.644 4.340 -0.000 0.000 0.306 214 R C -1.180 175.094 176.300 -0.043 0.000 0.958 214 R CA -0.559 55.514 56.100 -0.045 0.000 0.861 214 R CB 0.907 31.167 30.300 -0.065 0.000 1.171 214 R HN 0.486 nan 8.270 nan 0.000 0.445 215 K N 4.442 124.816 120.400 -0.044 0.000 2.296 215 K HA 0.194 4.514 4.320 -0.000 0.000 0.257 215 K C -0.603 175.964 176.600 -0.056 0.000 1.088 215 K CA -0.463 55.798 56.287 -0.043 0.000 0.980 215 K CB 1.344 33.820 32.500 -0.040 0.000 1.430 215 K HN 0.392 nan 8.250 nan 0.000 0.441 216 K N 1.159 121.532 120.400 -0.046 0.000 2.489 216 K HA -0.062 4.258 4.320 -0.000 0.000 0.278 216 K C 1.029 177.593 176.600 -0.060 0.000 1.000 216 K CA -0.186 56.073 56.287 -0.047 0.000 1.012 216 K CB 0.985 33.481 32.500 -0.007 0.000 0.903 216 K HN 0.247 nan 8.250 nan 0.000 0.485 217 V N 3.693 123.542 119.914 -0.108 0.000 2.878 217 V HA -0.063 4.057 4.120 -0.000 0.000 0.250 217 V C 0.086 176.169 176.094 -0.018 0.000 1.075 217 V CA 0.943 63.172 62.300 -0.118 0.000 1.096 217 V CB -0.187 31.497 31.823 -0.230 0.000 0.724 217 V HN 0.654 nan 8.190 nan 0.000 0.467 218 H N -0.515 118.500 119.070 -0.091 0.000 2.504 218 H HA 0.621 5.177 4.556 -0.000 0.000 0.322 218 H C -1.002 174.196 175.328 -0.217 0.000 1.055 218 H CA -0.766 55.175 56.048 -0.179 0.000 1.231 218 H CB 1.697 31.416 29.762 -0.072 0.000 1.417 218 H HN 0.166 nan 8.280 nan 0.000 0.472 219 V N 4.959 124.697 119.914 -0.293 0.000 2.638 219 V HA 0.304 4.424 4.120 -0.000 0.000 0.306 219 V C -0.841 174.964 176.094 -0.481 0.000 1.052 219 V CA -0.811 61.350 62.300 -0.230 0.000 0.885 219 V CB 1.395 33.151 31.823 -0.110 0.000 0.999 219 V HN 0.546 nan 8.190 nan 0.000 0.424 220 F N 1.899 121.855 119.950 0.009 0.000 2.508 220 F HA 0.782 5.309 4.527 -0.000 0.000 0.325 220 F C 1.195 176.995 175.800 -0.001 0.000 1.090 220 F CA 0.409 58.407 58.000 -0.003 0.000 0.945 220 F CB 1.824 40.820 39.000 -0.007 0.000 1.156 220 F HN 0.835 nan 8.300 nan 0.000 0.463 221 G N 2.264 111.166 108.800 0.170 0.000 2.661 221 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.327 221 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.327 221 G C 0.576 175.515 174.900 0.066 0.000 1.320 221 G CA 0.803 45.962 45.100 0.099 0.000 0.997 221 G HN 0.896 nan 8.290 nan 0.000 0.543 222 D N 1.625 122.060 120.400 0.058 0.000 2.352 222 D HA 0.151 4.791 4.640 -0.000 0.000 0.236 222 D C 0.724 177.051 176.300 0.044 0.000 1.148 222 D CA 0.503 54.528 54.000 0.041 0.000 0.844 222 D CB -0.309 40.509 40.800 0.031 0.000 0.933 222 D HN 0.669 nan 8.370 nan 0.000 0.507 223 E N 0.174 120.413 120.200 0.065 0.000 2.418 223 E HA 0.186 4.536 4.350 -0.000 0.000 0.261 223 E C -0.102 176.521 176.600 0.039 0.000 1.070 223 E CA -0.245 56.194 56.400 0.065 0.000 0.931 223 E CB 1.092 30.856 29.700 0.108 0.000 0.954 223 E HN 0.264 nan 8.360 nan 0.000 0.439 224 L N 2.048 123.290 121.223 0.031 0.000 2.289 224 L HA 0.066 4.406 4.340 -0.000 0.000 0.285 224 L C 1.466 178.342 176.870 0.011 0.000 1.049 224 L CA -0.188 54.662 54.840 0.017 0.000 0.804 224 L CB 1.420 43.487 42.059 0.013 0.000 1.195 224 L HN 0.616 nan 8.230 nan 0.000 0.428 225 S N 2.759 118.460 115.700 0.001 0.000 2.453 225 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 225 S C 0.325 174.916 174.600 -0.014 0.000 1.005 225 S CA 0.191 58.386 58.200 -0.008 0.000 0.949 225 S CB -0.073 63.117 63.200 -0.017 0.000 0.774 225 S HN 0.396 nan 8.310 nan 0.000 0.510 226 L N 2.203 123.419 121.223 -0.013 0.000 2.305 226 L HA 0.633 4.973 4.340 -0.000 0.000 0.284 226 L C -1.126 175.729 176.870 -0.024 0.000 1.013 226 L CA -0.553 54.275 54.840 -0.022 0.000 0.819 226 L CB 1.775 43.821 42.059 -0.022 0.000 1.227 226 L HN 0.018 nan 8.230 nan 0.000 0.417 227 V N 3.421 123.313 119.914 -0.037 0.000 2.555 227 V HA 0.487 4.607 4.120 -0.000 0.000 0.302 227 V C -0.028 176.022 176.094 -0.074 0.000 1.038 227 V CA -0.606 61.664 62.300 -0.050 0.000 0.887 227 V CB 2.127 33.918 31.823 -0.054 0.000 0.991 227 V HN 0.763 nan 8.190 nan 0.000 0.434 228 T N 6.156 120.663 114.554 -0.080 0.000 2.727 228 T HA 0.394 4.744 4.350 -0.000 0.000 0.298 228 T C 1.186 175.773 174.700 -0.188 0.000 0.942 228 T CA -0.193 61.848 62.100 -0.099 0.000 0.997 228 T CB 0.762 69.593 68.868 -0.061 0.000 0.917 228 T HN 0.418 nan 8.240 nan 0.000 0.487 229 L N 2.339 123.382 121.223 -0.299 0.000 2.068 229 L HA 0.262 4.602 4.340 -0.000 0.000 0.204 229 L C -0.129 176.158 176.870 -0.971 0.000 1.076 229 L CA 1.158 55.563 54.840 -0.725 0.000 0.753 229 L CB 0.027 41.536 42.059 -0.916 0.000 0.910 229 L HN 0.531 nan 8.230 nan 0.000 0.439 230 F N -1.040 118.901 119.950 -0.014 0.000 2.619 230 F HA 0.503 5.030 4.527 -0.000 0.000 0.308 230 F C -0.258 175.507 175.800 -0.057 0.000 1.097 230 F CA -1.030 56.953 58.000 -0.028 0.000 0.953 230 F CB 1.470 40.452 39.000 -0.031 0.000 1.287 230 F HN -0.145 nan 8.300 nan 0.000 0.446 231 R N 0.874 121.435 120.500 0.101 0.000 2.574 231 R HA 0.810 5.150 4.340 -0.000 0.000 0.288 231 R C -1.992 174.240 176.300 -0.112 0.000 1.004 231 R CA -0.521 55.555 56.100 -0.041 0.000 0.895 231 R CB 1.426 31.695 30.300 -0.051 0.000 1.191 231 R HN 0.804 nan 8.270 nan 0.000 0.444 232 c N 4.583 122.999 118.600 -0.306 0.000 2.366 232 c HA 0.799 5.369 4.570 -0.000 0.000 0.345 232 c C -0.131 173.782 174.090 -0.296 0.000 1.209 232 c CA -0.517 55.626 56.329 -0.310 0.000 2.050 232 c CB 0.407 42.607 42.510 -0.516 0.000 2.359 232 c HN 0.912 nan 8.230 nan 0.000 0.527 233 I N 4.879 125.333 120.570 -0.194 0.000 2.710 233 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 233 I C -1.758 174.255 176.117 -0.173 0.000 1.318 233 I CA -0.141 61.028 61.300 -0.218 0.000 1.045 233 I CB 1.758 39.644 38.000 -0.191 0.000 1.307 233 I HN 0.579 nan 8.210 nan 0.000 0.424 234 Q N 5.625 125.289 119.800 -0.227 0.000 2.347 234 Q HA 0.439 4.779 4.340 -0.000 0.000 0.271 234 Q C -1.277 174.605 176.000 -0.197 0.000 1.064 234 Q CA -0.865 54.842 55.803 -0.160 0.000 0.800 234 Q CB 2.658 31.340 28.738 -0.094 0.000 1.304 234 Q HN 0.607 nan 8.270 nan 0.000 0.438 235 N N 2.320 120.940 118.700 -0.133 0.000 2.513 235 N HA 0.279 5.019 4.740 -0.000 0.000 0.268 235 N C -0.309 175.153 175.510 -0.080 0.000 1.180 235 N CA 0.216 53.192 53.050 -0.123 0.000 0.948 235 N CB 0.710 39.166 38.487 -0.053 0.000 1.083 235 N HN 0.391 nan 8.380 nan 0.000 0.455 236 M N 2.401 121.956 119.600 -0.076 0.000 2.578 236 M HA 0.508 4.988 4.480 -0.000 0.000 0.321 236 M C -1.964 174.340 176.300 0.006 0.000 1.182 236 M CA -1.976 53.307 55.300 -0.029 0.000 0.965 236 M CB 1.046 33.625 32.600 -0.035 0.000 1.694 236 M HN 0.302 nan 8.290 nan 0.000 0.461 237 P HA 0.373 nan 4.420 nan 0.000 0.297 237 P C -0.437 176.879 177.300 0.027 0.000 1.307 237 P CA -0.247 62.867 63.100 0.023 0.000 0.773 237 P CB 1.341 33.054 31.700 0.021 0.000 1.265 238 E N -1.213 119.002 120.200 0.026 0.000 2.472 238 E HA 0.079 4.429 4.350 -0.000 0.000 0.196 238 E C -0.175 176.438 176.600 0.021 0.000 1.033 238 E CA 0.408 56.823 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 0.514 nan 8.360 nan 0.000 0.492 239 T N -1.140 113.427 114.554 0.021 0.000 2.881 239 T HA 0.454 4.804 4.350 -0.000 0.000 0.291 239 T C 0.046 174.758 174.700 0.021 0.000 0.990 239 T CA -0.835 61.276 62.100 0.019 0.000 0.976 239 T CB 1.163 70.040 68.868 0.016 0.000 0.970 239 T HN 0.099 nan 8.240 nan 0.000 0.438 240 L N 0.632 121.868 121.223 0.021 0.000 3.664 240 L HA -0.095 4.245 4.340 -0.000 0.000 0.560 240 L C -2.439 174.449 176.870 0.028 0.000 1.285 240 L CA -0.598 54.256 54.840 0.023 0.000 0.864 240 L CB -1.482 40.590 42.059 0.021 0.000 1.512 240 L HN 0.520 nan 8.230 nan 0.000 0.853 241 P HA 0.228 nan 4.420 nan 0.000 0.271 241 P C -0.434 176.896 177.300 0.051 0.000 1.233 241 P CA 0.149 63.273 63.100 0.042 0.000 0.764 241 P CB 0.589 32.316 31.700 0.045 0.000 0.825 242 N N 2.260 120.993 118.700 0.055 0.000 2.751 242 N HA 0.211 4.951 4.740 -0.000 0.000 0.234 242 N C -1.330 174.223 175.510 0.073 0.000 1.403 242 N CA -0.470 52.616 53.050 0.060 0.000 0.747 242 N CB 0.247 38.761 38.487 0.045 0.000 1.326 242 N HN 0.189 nan 8.380 nan 0.000 0.532 243 N N 0.485 119.249 118.700 0.107 0.000 2.354 243 N HA 0.363 5.103 4.740 -0.000 0.000 0.287 243 N C -0.639 174.979 175.510 0.180 0.000 1.016 243 N CA -0.362 52.761 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 0.415 nan 8.380 nan 0.000 0.482 244 S N 0.306 116.092 115.700 0.144 0.000 2.672 244 S HA 0.594 5.064 4.470 -0.000 0.000 0.276 244 S C -0.201 174.524 174.600 0.208 0.000 1.207 244 S CA -0.563 57.727 58.200 0.150 0.000 1.002 244 S CB 1.438 64.706 63.200 0.113 0.000 0.998 244 S HN 0.552 nan 8.310 nan 0.000 0.542 245 c N 2.391 121.143 118.600 0.254 0.000 2.505 245 c HA 0.652 5.222 4.570 -0.000 0.000 0.342 245 c C -1.456 172.829 174.090 0.326 0.000 1.121 245 c CA -0.578 55.923 56.329 0.287 0.000 1.306 245 c CB -0.095 42.638 42.510 0.371 0.000 1.897 245 c HN 0.912 nan 8.230 nan 0.000 0.446 246 Y N 3.704 124.079 120.300 0.125 0.000 2.429 246 Y HA 0.771 5.321 4.550 -0.000 0.000 0.342 246 Y C -0.158 175.796 175.900 0.089 0.000 1.004 246 Y CA -0.059 58.111 58.100 0.117 0.000 1.075 246 Y CB 1.745 40.273 38.460 0.114 0.000 1.214 246 Y HN 0.621 nan 8.280 nan 0.000 0.455 247 S N 3.595 119.105 115.700 -0.315 0.000 2.543 247 S HA 0.899 5.369 4.470 -0.000 0.000 0.273 247 S C -1.839 172.441 174.600 -0.532 0.000 1.152 247 S CA 0.013 58.086 58.200 -0.212 0.000 0.910 247 S CB 0.771 63.916 63.200 -0.093 0.000 1.105 247 S HN 1.273 nan 8.310 nan 0.000 0.465 248 A N 2.247 124.787 122.820 -0.466 0.000 2.604 248 A HA 0.982 5.302 4.320 -0.000 0.000 0.295 248 A C -0.129 176.929 177.584 -0.877 0.000 1.067 248 A CA -0.130 51.474 52.037 -0.722 0.000 0.683 248 A CB 1.201 19.926 19.000 -0.459 0.000 1.281 248 A HN 1.574 nan 8.150 nan 0.000 0.407 249 G N -0.377 107.644 108.800 -1.298 0.000 2.606 249 G HA2 0.588 4.548 3.960 -0.000 0.000 0.300 249 G HA3 0.588 4.548 3.960 -0.000 0.000 0.300 249 G C -1.500 173.376 174.900 -0.040 0.000 1.360 249 G CA -0.600 44.096 45.100 -0.673 0.000 0.783 249 G HN 0.768 nan 8.290 nan 0.000 0.484 250 I N 0.659 121.452 120.570 0.373 0.000 2.437 250 I HA 0.665 4.835 4.170 -0.000 0.000 0.298 250 I C 0.369 176.767 176.117 0.468 0.000 0.984 250 I CA -0.667 60.891 61.300 0.430 0.000 1.214 250 I CB 1.843 40.052 38.000 0.348 0.000 1.365 250 I HN 0.725 nan 8.210 nan 0.000 0.469 251 A N 4.835 127.914 122.820 0.431 0.000 2.572 251 A HA 0.676 4.996 4.320 -0.000 0.000 0.295 251 A C -1.157 176.637 177.584 0.349 0.000 1.072 251 A CA -0.765 51.467 52.037 0.324 0.000 0.691 251 A CB 1.832 20.949 19.000 0.196 0.000 1.291 251 A HN 0.607 nan 8.150 nan 0.000 0.404 252 K N 1.444 121.986 120.400 0.237 0.000 2.248 252 K HA 0.683 5.003 4.320 -0.000 0.000 0.281 252 K C -1.412 175.209 176.600 0.036 0.000 1.054 252 K CA 0.065 56.382 56.287 0.050 0.000 0.903 252 K CB 0.237 32.685 32.500 -0.088 0.000 1.077 252 K HN 0.558 nan 8.250 nan 0.000 0.474 253 L N 2.891 124.158 121.223 0.074 0.000 2.346 253 L HA 0.506 4.846 4.340 -0.000 0.000 0.274 253 L C -0.331 176.532 176.870 -0.012 0.000 1.007 253 L CA -1.189 53.638 54.840 -0.020 0.000 0.818 253 L CB 2.008 43.935 42.059 -0.220 0.000 1.284 253 L HN 0.658 nan 8.230 nan 0.000 0.424 254 E N 1.285 121.443 120.200 -0.071 0.000 2.214 254 E HA 0.131 4.481 4.350 -0.000 0.000 0.274 254 E C -0.622 175.909 176.600 -0.115 0.000 0.977 254 E CA -0.558 55.793 56.400 -0.081 0.000 0.827 254 E CB 1.384 31.010 29.700 -0.122 0.000 1.130 254 E HN 0.447 nan 8.360 nan 0.000 0.394 255 E N 2.278 122.427 120.200 -0.085 0.000 2.491 255 E HA 0.085 4.435 4.350 -0.000 0.000 0.250 255 E C 0.232 176.748 176.600 -0.141 0.000 1.061 255 E CA 1.111 57.463 56.400 -0.080 0.000 0.942 255 E CB -0.332 29.344 29.700 -0.039 0.000 0.957 255 E HN 0.784 nan 8.360 nan 0.000 0.480 256 G N 4.284 113.005 108.800 -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 -0.137 174.677 174.900 -0.142 0.000 0.998 256 G CA -0.095 44.923 45.100 -0.138 0.000 0.651 256 G HN 0.606 nan 8.290 nan 0.000 0.489 257 D N 1.374 121.679 120.400 -0.159 0.000 2.357 257 D HA 0.520 5.160 4.640 -0.000 0.000 0.242 257 D C 0.474 176.693 176.300 -0.136 0.000 1.153 257 D CA 0.454 54.369 54.000 -0.143 0.000 0.918 257 D CB 0.830 41.540 40.800 -0.150 0.000 1.181 257 D HN 0.537 nan 8.370 nan 0.000 0.435 258 E N 0.225 120.361 120.200 -0.106 0.000 2.266 258 E HA 0.471 4.821 4.350 -0.000 0.000 0.268 258 E C -0.648 175.916 176.600 -0.060 0.000 0.879 258 E CA -0.691 55.656 56.400 -0.088 0.000 0.762 258 E CB 2.086 31.753 29.700 -0.056 0.000 1.199 258 E HN 0.180 nan 8.360 nan 0.000 0.422 259 L N 2.780 123.974 121.223 -0.047 0.000 2.317 259 L HA 0.434 4.774 4.340 -0.000 0.000 0.281 259 L C -0.294 176.700 176.870 0.207 0.000 1.024 259 L CA -0.627 54.245 54.840 0.052 0.000 0.810 259 L CB 1.355 43.412 42.059 -0.004 0.000 1.240 259 L HN 0.558 nan 8.230 nan 0.000 0.427 260 Q N 3.175 123.106 119.800 0.218 0.000 2.379 260 Q HA 0.634 4.974 4.340 -0.000 0.000 0.278 260 Q C -1.567 174.396 176.000 -0.062 0.000 1.068 260 Q CA -0.879 55.042 55.803 0.197 0.000 0.816 260 Q CB 3.003 31.861 28.738 0.201 0.000 1.387 260 Q HN 0.597 nan 8.270 nan 0.000 0.413 261 L N 1.898 122.957 121.223 -0.274 0.000 2.298 261 L HA 0.871 5.211 4.340 -0.000 0.000 0.284 261 L C -1.356 175.360 176.870 -0.257 0.000 1.013 261 L CA -0.525 54.047 54.840 -0.448 0.000 0.824 261 L CB 1.236 42.779 42.059 -0.860 0.000 1.221 261 L HN 0.921 nan 8.230 nan 0.000 0.418 262 A N 6.372 129.002 122.820 -0.317 0.000 2.342 262 A HA 0.694 5.014 4.320 -0.000 0.000 0.323 262 A C -0.751 176.679 177.584 -0.257 0.000 1.125 262 A CA -0.568 51.108 52.037 -0.602 0.000 0.785 262 A CB 1.012 19.544 19.000 -0.782 0.000 1.221 262 A HN 0.713 nan 8.150 nan 0.000 0.463 263 I N 4.212 124.638 120.570 -0.239 0.000 2.306 263 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 263 I C -1.899 174.254 176.117 0.060 0.000 1.036 263 I CA -1.938 59.363 61.300 0.002 0.000 1.221 263 I CB 1.840 39.869 38.000 0.050 0.000 1.385 263 I HN 0.441 nan 8.210 nan 0.000 0.472 264 P HA 0.127 nan 4.420 nan 0.000 0.235 264 P C -0.607 176.610 177.300 -0.138 0.000 1.765 264 P CA 0.104 63.181 63.100 -0.038 0.000 1.034 264 P CB -0.076 31.627 31.700 0.006 0.000 1.984 265 R N 0.846 121.287 120.500 -0.097 0.000 2.561 265 R HA 0.276 4.616 4.340 -0.000 0.000 0.266 265 R C -0.437 175.836 176.300 -0.044 0.000 1.091 265 R CA -0.739 55.317 56.100 -0.072 0.000 0.927 265 R CB 1.766 32.044 30.300 -0.037 0.000 1.240 265 R HN 0.250 nan 8.270 nan 0.000 0.449 266 E N 2.143 122.318 120.200 -0.042 0.000 2.344 266 E HA 0.004 4.354 4.350 -0.000 0.000 0.270 266 E C -0.025 176.577 176.600 0.003 0.000 1.021 266 E CA -0.075 56.316 56.400 -0.014 0.000 0.887 266 E CB 0.441 30.130 29.700 -0.018 0.000 0.997 266 E HN 0.389 nan 8.360 nan 0.000 0.429 267 N N 1.555 120.264 118.700 0.016 0.000 2.688 267 N HA -0.219 4.521 4.740 -0.000 0.000 0.258 267 N C -1.138 174.381 175.510 0.015 0.000 1.016 267 N CA 0.542 53.601 53.050 0.015 0.000 0.747 267 N CB -0.572 37.921 38.487 0.011 0.000 0.895 267 N HN 0.560 nan 8.380 nan 0.000 0.543 268 A N 1.329 124.161 122.820 0.020 0.000 2.498 268 A HA 0.126 4.446 4.320 -0.000 0.000 0.239 268 A C 0.676 178.278 177.584 0.030 0.000 1.068 268 A CA 0.251 52.312 52.037 0.041 0.000 0.766 268 A CB 0.387 19.428 19.000 0.069 0.000 1.003 268 A HN 0.340 nan 8.150 nan 0.000 0.497 269 Q N 1.639 121.470 119.800 0.052 0.000 2.456 269 Q HA 0.421 4.761 4.340 -0.000 0.000 0.234 269 Q C -0.186 175.828 176.000 0.023 0.000 1.061 269 Q CA 0.178 55.999 55.803 0.030 0.000 0.896 269 Q CB 0.392 29.152 28.738 0.037 0.000 1.233 269 Q HN 0.722 nan 8.270 nan 0.000 0.506 270 I N -2.406 118.136 120.570 -0.046 0.000 3.170 270 I HA 0.691 4.861 4.170 -0.000 0.000 0.312 270 I C -0.104 175.946 176.117 -0.110 0.000 1.085 270 I CA -1.152 60.067 61.300 -0.134 0.000 0.999 270 I CB 2.129 39.972 38.000 -0.263 0.000 1.233 270 I HN 0.114 nan 8.210 nan 0.000 0.467 271 S N 1.343 116.965 115.700 -0.131 0.000 2.525 271 S HA 0.575 5.045 4.470 -0.000 0.000 0.290 271 S C 0.009 174.556 174.600 -0.088 0.000 1.152 271 S CA -0.787 57.366 58.200 -0.078 0.000 1.072 271 S CB 0.901 64.072 63.200 -0.048 0.000 1.027 271 S HN 0.619 nan 8.310 nan 0.000 0.500 272 L N 3.260 124.448 121.223 -0.058 0.000 2.928 272 L HA 0.359 4.699 4.340 -0.000 0.000 0.246 272 L C -0.356 176.517 176.870 0.005 0.000 1.239 272 L CA -0.256 54.551 54.840 -0.054 0.000 1.035 272 L CB 0.011 42.028 42.059 -0.071 0.000 1.360 272 L HN 0.522 nan 8.230 nan 0.000 0.529 273 D N 0.718 121.136 120.400 0.029 0.000 2.308 273 D HA 0.112 4.752 4.640 -0.000 0.000 0.251 273 D C 1.237 177.611 176.300 0.124 0.000 1.127 273 D CA 0.100 54.140 54.000 0.066 0.000 0.876 273 D CB 2.290 43.126 40.800 0.061 0.000 1.176 273 D HN 0.175 nan 8.370 nan 0.000 0.446 274 G N 1.735 110.621 108.800 0.143 0.000 2.586 274 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.215 274 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.215 274 G C 0.821 175.873 174.900 0.253 0.000 1.128 274 G CA 0.270 45.497 45.100 0.211 0.000 0.774 274 G HN 0.496 nan 8.290 nan 0.000 0.543 275 D N -0.811 119.715 120.400 0.209 0.000 2.369 275 D HA 0.091 4.731 4.640 -0.000 0.000 0.211 275 D C 1.449 177.951 176.300 0.338 0.000 1.077 275 D CA -0.083 54.042 54.000 0.209 0.000 0.842 275 D CB 0.395 41.266 40.800 0.119 0.000 0.947 275 D HN 0.165 nan 8.370 nan 0.000 0.509 276 V N -0.561 119.556 119.914 0.339 0.000 3.480 276 V HA 0.182 4.302 4.120 -0.000 0.000 0.263 276 V C -0.220 175.951 176.094 0.129 0.000 1.442 276 V CA 0.765 63.220 62.300 0.258 0.000 1.053 276 V CB 0.976 32.875 31.823 0.127 0.000 0.846 276 V HN 0.124 nan 8.190 nan 0.000 0.440 277 T N 3.053 117.714 114.554 0.179 0.000 2.934 277 T HA 0.601 4.951 4.350 -0.000 0.000 0.328 277 T C -0.950 173.953 174.700 0.339 0.000 1.068 277 T CA -0.179 61.948 62.100 0.046 0.000 1.018 277 T CB 0.401 69.257 68.868 -0.021 0.000 1.009 277 T HN 0.327 nan 8.240 nan 0.000 0.471 278 F N 1.047 121.164 119.950 0.278 0.000 2.664 278 F HA 0.933 5.460 4.527 -0.000 0.000 0.317 278 F C -1.707 174.091 175.800 -0.003 0.000 1.108 278 F CA -2.046 56.081 58.000 0.211 0.000 0.957 278 F CB 1.425 40.540 39.000 0.192 0.000 1.365 278 F HN 0.318 nan 8.300 nan 0.000 0.475 279 F N 0.694 120.428 119.950 -0.361 0.000 2.605 279 F HA 0.816 5.343 4.527 0.000 0.000 0.320 279 F C -0.786 174.589 175.800 -0.709 0.000 1.159 279 F CA -1.066 56.516 58.000 -0.696 0.000 0.999 279 F CB 1.789 40.055 39.000 -1.224 0.000 1.258 279 F HN 1.003 nan 8.300 nan 0.000 0.464 280 G N 2.446 110.505 108.800 -1.236 0.000 2.660 280 G HA2 0.845 4.805 3.960 -0.000 0.000 0.290 280 G HA3 0.845 4.805 3.960 -0.000 0.000 0.290 280 G C -2.389 171.824 174.900 -1.145 0.000 1.432 280 G CA -0.363 44.000 45.100 -1.228 0.000 0.807 280 G HN 1.180 nan 8.290 nan 0.000 0.485 281 A N -0.562 121.953 122.820 -0.508 0.000 2.475 281 A HA 0.844 5.164 4.320 -0.000 0.000 0.301 281 A C -1.723 175.971 177.584 0.184 0.000 1.059 281 A CA -0.625 51.334 52.037 -0.131 0.000 0.710 281 A CB 2.103 20.969 19.000 -0.224 0.000 1.288 281 A HN 1.792 nan 8.150 nan 0.000 0.408 282 L N 0.835 122.291 121.223 0.388 0.000 2.385 282 L HA 0.647 4.987 4.340 -0.000 0.000 0.273 282 L C -0.334 176.720 176.870 0.306 0.000 0.990 282 L CA -0.362 54.693 54.840 0.358 0.000 0.821 282 L CB 1.794 44.094 42.059 0.403 0.000 1.279 282 L HN 0.702 nan 8.230 nan 0.000 0.412 283 K N 5.184 125.649 120.400 0.107 0.000 2.276 283 K HA 0.498 4.818 4.320 -0.000 0.000 0.285 283 K C -0.981 175.515 176.600 -0.174 0.000 1.062 283 K CA -0.478 55.616 56.287 -0.322 0.000 0.918 283 K CB 0.560 32.784 32.500 -0.460 0.000 1.055 283 K HN 0.749 nan 8.250 nan 0.000 0.477 284 L N 5.183 126.306 121.223 -0.166 0.000 2.436 284 L HA 0.211 4.551 4.340 -0.000 0.000 0.265 284 L C 0.635 177.464 176.870 -0.069 0.000 1.168 284 L CA -0.624 54.184 54.840 -0.054 0.000 0.815 284 L CB 0.436 42.506 42.059 0.019 0.000 1.109 284 L HN 0.595 nan 8.230 nan 0.000 0.462 285 L N 0.000 121.201 121.223 -0.037 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 42.046 42.059 -0.021 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502