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_M 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 3.565 118.121 114.554 0.003 0.000 2.893 143 T HA 0.489 4.840 4.350 0.001 0.000 0.291 143 T C -0.699 174.006 174.700 0.009 0.000 1.028 143 T CA -0.526 61.579 62.100 0.009 0.000 0.995 143 T CB 2.397 71.276 68.868 0.018 0.000 1.051 143 T HN 0.684 nan 8.240 nan 0.000 0.470 144 Q N 2.398 122.208 119.800 0.017 0.000 2.390 144 Q HA 0.232 4.573 4.340 0.001 0.000 0.249 144 Q C -0.703 175.330 176.000 0.054 0.000 0.996 144 Q CA -0.684 55.131 55.803 0.020 0.000 0.899 144 Q CB 0.628 29.380 28.738 0.023 0.000 1.216 144 Q HN 0.515 nan 8.270 nan 0.000 0.465 145 D N 1.751 122.181 120.400 0.049 0.000 2.362 145 D HA 0.254 4.895 4.640 0.001 0.000 0.242 145 D C -0.110 176.263 176.300 0.122 0.000 1.132 145 D CA 0.026 54.076 54.000 0.084 0.000 0.907 145 D CB 0.823 41.669 40.800 0.076 0.000 1.195 145 D HN 0.606 nan 8.370 nan 0.000 0.429 146 C N -0.022 119.356 119.300 0.130 0.000 3.289 146 C HA 0.757 5.218 4.460 0.001 0.000 0.354 146 C C -1.234 173.695 174.990 -0.101 0.000 1.201 146 C CA -1.164 57.920 59.018 0.109 0.000 1.199 146 C CB 0.045 27.920 27.740 0.226 0.000 1.511 146 C HN 0.686 nan 8.230 nan 0.000 0.506 147 L N 1.449 122.513 121.223 -0.266 0.000 2.422 147 L HA 0.799 5.140 4.340 0.001 0.000 0.264 147 L C -0.962 175.535 176.870 -0.623 0.000 0.984 147 L CA -0.069 54.442 54.840 -0.548 0.000 0.819 147 L CB 2.002 43.846 42.059 -0.359 0.000 1.330 147 L HN 1.037 nan 8.230 nan 0.000 0.410 148 Q N 3.816 123.135 119.800 -0.801 0.000 2.372 148 Q HA 0.689 5.030 4.340 0.001 0.000 0.273 148 Q C -2.101 173.702 176.000 -0.329 0.000 1.078 148 Q CA -0.709 54.807 55.803 -0.478 0.000 0.806 148 Q CB 2.385 30.989 28.738 -0.223 0.000 1.332 148 Q HN 0.726 nan 8.270 nan 0.000 0.435 149 L N 4.480 125.529 121.223 -0.290 0.000 2.354 149 L HA 0.701 5.042 4.340 0.001 0.000 0.269 149 L C -0.422 176.481 176.870 0.056 0.000 1.005 149 L CA -1.046 53.694 54.840 -0.167 0.000 0.819 149 L CB 1.966 43.771 42.059 -0.423 0.000 1.311 149 L HN 0.664 nan 8.230 nan 0.000 0.423 150 I N -0.828 119.928 120.570 0.309 0.000 2.828 150 I HA 0.817 4.988 4.170 0.001 0.000 0.302 150 I C 0.034 176.498 176.117 0.579 0.000 1.101 150 I CA -1.019 60.563 61.300 0.470 0.000 1.031 150 I CB 2.062 40.245 38.000 0.305 0.000 1.231 150 I HN 0.623 nan 8.210 nan 0.000 0.427 151 A N 2.517 125.622 122.820 0.476 0.000 2.540 151 A HA 0.093 4.414 4.320 0.001 0.000 0.239 151 A C -0.260 177.382 177.584 0.097 0.000 1.061 151 A CA 0.292 52.411 52.037 0.136 0.000 0.758 151 A CB -0.152 18.847 19.000 -0.002 0.000 0.991 151 A HN 0.806 nan 8.150 nan 0.000 0.502 152 D N 1.738 122.148 120.400 0.016 0.000 2.467 152 D HA 0.288 4.929 4.640 0.001 0.000 0.220 152 D C 1.218 177.511 176.300 -0.012 0.000 1.103 152 D CA 0.335 54.350 54.000 0.025 0.000 0.886 152 D CB 0.313 41.129 40.800 0.027 0.000 1.025 152 D HN 0.384 nan 8.370 nan 0.000 0.514 153 S N 2.624 118.326 115.700 0.003 0.000 2.537 153 S HA -0.116 4.355 4.470 0.001 0.000 0.240 153 S C 1.112 175.707 174.600 -0.007 0.000 0.981 153 S CA 0.389 58.584 58.200 -0.007 0.000 0.948 153 S CB -0.001 63.204 63.200 0.007 0.000 0.759 153 S HN 0.461 nan 8.310 nan 0.000 0.531 154 E N 1.054 121.253 120.200 -0.002 0.000 2.479 154 E HA 0.190 4.541 4.350 0.001 0.000 0.193 154 E C -0.141 176.453 176.600 -0.009 0.000 1.049 154 E CA 0.256 56.655 56.400 -0.001 0.000 0.870 154 E CB 0.429 30.134 29.700 0.007 0.000 0.944 154 E HN 0.443 nan 8.360 nan 0.000 0.492 155 T N 2.155 116.697 114.554 -0.021 0.000 2.907 155 T HA 0.398 4.749 4.350 0.001 0.000 0.292 155 T C -2.596 172.079 174.700 -0.042 0.000 1.043 155 T CA -1.344 60.739 62.100 -0.029 0.000 1.003 155 T CB 2.694 71.542 68.868 -0.032 0.000 1.084 155 T HN -0.066 nan 8.240 nan 0.000 0.483 156 P HA 0.267 nan 4.420 nan 0.000 0.281 156 P C -0.169 177.099 177.300 -0.052 0.000 1.249 156 P CA -0.465 62.612 63.100 -0.039 0.000 0.810 156 P CB 0.314 31.999 31.700 -0.025 0.000 1.008 157 T N -0.180 114.340 114.554 -0.056 0.000 2.946 157 T HA 0.180 4.531 4.350 0.001 0.000 0.311 157 T C 0.694 175.381 174.700 -0.022 0.000 1.063 157 T CA -0.333 61.731 62.100 -0.061 0.000 1.139 157 T CB -0.291 68.546 68.868 -0.053 0.000 0.994 157 T HN 0.212 nan 8.240 nan 0.000 0.547 158 I N 2.950 123.520 120.570 -0.000 0.000 2.371 158 I HA 0.164 4.335 4.170 0.001 0.000 0.290 158 I C 0.552 176.737 176.117 0.113 0.000 1.028 158 I CA -0.648 60.673 61.300 0.035 0.000 1.345 158 I CB 0.881 38.889 38.000 0.014 0.000 1.407 158 I HN 0.532 nan 8.210 nan 0.000 0.501 159 Q N 6.890 126.738 119.800 0.080 0.000 2.290 159 Q HA 0.385 4.726 4.340 0.001 0.000 0.259 159 Q C -0.572 175.498 176.000 0.116 0.000 0.941 159 Q CA -0.362 55.507 55.803 0.110 0.000 0.912 159 Q CB 2.140 30.914 28.738 0.060 0.000 1.244 159 Q HN 0.516 nan 8.270 nan 0.000 0.441 160 K N 0.847 121.368 120.400 0.202 0.000 3.278 160 K HA 0.277 4.597 4.320 0.001 0.000 0.200 160 K C -0.312 176.413 176.600 0.210 0.000 1.107 160 K CA -0.259 56.133 56.287 0.175 0.000 0.923 160 K CB 1.039 33.635 32.500 0.159 0.000 0.787 160 K HN 0.932 nan 8.250 nan 0.000 0.481 161 G N 1.015 109.896 108.800 0.134 0.000 3.106 161 G HA2 -0.285 3.676 3.960 0.001 0.000 0.352 161 G HA3 -0.285 3.676 3.960 0.001 0.000 0.352 161 G C 0.375 175.318 174.900 0.071 0.000 0.563 161 G CA 0.396 45.548 45.100 0.087 0.000 0.945 161 G HN 0.362 nan 8.290 nan 0.000 0.470 162 S N 0.216 115.893 115.700 -0.038 0.000 1.811 162 S HA -0.262 4.208 4.470 0.001 0.000 0.234 162 S C 0.803 175.209 174.600 -0.325 0.000 0.947 162 S CA 2.078 60.139 58.200 -0.233 0.000 1.485 162 S CB -1.252 61.717 63.200 -0.385 0.000 1.892 162 S HN 1.368 nan 8.310 nan 0.000 0.542 163 Y N 1.034 121.358 120.300 0.040 0.000 2.528 163 Y HA 0.641 5.192 4.550 0.001 0.000 0.335 163 Y C 0.516 176.423 175.900 0.012 0.000 1.093 163 Y CA -0.615 57.472 58.100 -0.021 0.000 1.134 163 Y CB 1.706 40.146 38.460 -0.033 0.000 1.253 163 Y HN -0.001 nan 8.280 nan 0.000 0.478 164 T N 2.915 117.500 114.554 0.052 0.000 2.879 164 T HA 0.494 4.845 4.350 0.001 0.000 0.290 164 T C -1.284 173.322 174.700 -0.156 0.000 0.993 164 T CA -0.686 61.440 62.100 0.043 0.000 0.975 164 T CB 0.251 69.125 68.868 0.009 0.000 0.981 164 T HN 0.205 nan 8.240 nan 0.000 0.439 165 F N 1.611 121.533 119.950 -0.047 0.000 2.450 165 F HA 0.564 5.092 4.527 0.002 0.000 0.332 165 F C 0.341 175.984 175.800 -0.262 0.000 1.093 165 F CA -1.152 56.773 58.000 -0.123 0.000 1.003 165 F CB 1.176 40.119 39.000 -0.095 0.000 1.151 165 F HN 0.191 nan 8.300 nan 0.000 0.474 166 V N 4.637 124.357 119.914 -0.323 0.000 2.583 166 V HA 0.245 4.366 4.120 0.001 0.000 0.287 166 V C -2.000 173.572 176.094 -0.870 0.000 1.051 166 V CA -1.606 60.274 62.300 -0.700 0.000 1.010 166 V CB 0.953 32.040 31.823 -1.227 0.000 0.988 166 V HN 0.492 nan 8.190 nan 0.000 0.478 167 P HA 0.147 nan 4.420 nan 0.000 0.284 167 P C -0.926 176.156 177.300 -0.364 0.000 1.343 167 P CA -0.361 62.520 63.100 -0.364 0.000 0.826 167 P CB 0.234 31.823 31.700 -0.185 0.000 0.956 168 W N 4.073 125.398 121.300 0.041 0.000 2.251 168 W HA 0.461 5.122 4.660 0.001 0.000 0.329 168 W C 0.120 176.660 176.519 0.035 0.000 1.234 168 W CA -0.803 56.571 57.345 0.049 0.000 1.228 168 W CB 0.819 30.324 29.460 0.075 0.000 1.135 168 W HN 0.204 nan 8.180 nan 0.000 0.576 169 L N 3.716 125.158 121.223 0.366 0.000 2.410 169 L HA 0.471 4.812 4.340 0.001 0.000 0.270 169 L C -0.986 175.986 176.870 0.169 0.000 0.983 169 L CA -1.080 53.882 54.840 0.203 0.000 0.822 169 L CB 1.340 43.494 42.059 0.158 0.000 1.285 169 L HN 0.365 nan 8.230 nan 0.000 0.409 170 L N 3.353 124.636 121.223 0.099 0.000 2.534 170 L HA 0.193 4.534 4.340 0.001 0.000 0.271 170 L C 1.210 178.118 176.870 0.063 0.000 1.178 170 L CA 1.022 55.887 54.840 0.041 0.000 0.907 170 L CB 0.986 43.053 42.059 0.015 0.000 1.164 170 L HN 0.902 nan 8.230 nan 0.000 0.482 171 S N 5.176 120.903 115.700 0.046 0.000 2.356 171 S HA 0.189 4.660 4.470 0.001 0.000 0.219 171 S C 0.060 174.801 174.600 0.235 0.000 1.036 171 S CA 0.755 59.037 58.200 0.136 0.000 0.965 171 S CB -0.053 63.244 63.200 0.161 0.000 0.864 171 S HN 0.685 nan 8.310 nan 0.000 0.471 172 F N -0.238 119.717 119.950 0.008 0.000 2.725 172 F HA 0.603 5.131 4.527 0.001 0.000 0.311 172 F C -1.379 174.420 175.800 -0.002 0.000 1.121 172 F CA -1.198 56.806 58.000 0.006 0.000 0.978 172 F CB 0.902 39.906 39.000 0.008 0.000 1.274 172 F HN -0.053 nan 8.300 nan 0.000 0.440 173 K N 3.883 124.294 120.400 0.019 0.000 2.463 173 K HA 0.579 4.900 4.320 0.001 0.000 0.255 173 K C -1.693 174.989 176.600 0.137 0.000 0.942 173 K CA -0.757 55.480 56.287 -0.083 0.000 0.814 173 K CB 1.930 34.394 32.500 -0.060 0.000 1.122 173 K HN 1.018 nan 8.250 nan 0.000 0.425 174 R N 3.079 123.672 120.500 0.156 0.000 2.534 174 R HA 0.508 4.849 4.340 0.001 0.000 0.301 174 R C -0.345 176.020 176.300 0.109 0.000 0.961 174 R CA 0.472 56.691 56.100 0.200 0.000 0.871 174 R CB 1.505 31.997 30.300 0.321 0.000 1.170 174 R HN 0.956 nan 8.270 nan 0.000 0.446 175 G N 1.441 110.289 108.800 0.080 0.000 2.615 175 G HA2 -0.295 3.665 3.960 0.001 0.000 0.218 175 G HA3 -0.295 3.665 3.960 0.001 0.000 0.218 175 G C 0.047 174.972 174.900 0.042 0.000 1.339 175 G CA 0.020 45.155 45.100 0.057 0.000 0.884 175 G HN 0.766 nan 8.290 nan 0.000 0.559 176 S N -1.667 114.057 115.700 0.039 0.000 2.733 176 S HA 0.598 5.069 4.470 0.001 0.000 0.247 176 S C 1.981 176.604 174.600 0.039 0.000 1.043 176 S CA 1.098 59.317 58.200 0.031 0.000 1.066 176 S CB 0.882 64.097 63.200 0.025 0.000 1.045 176 S HN 2.120 nan 8.310 nan 0.000 0.586 177 A N 1.491 124.351 122.820 0.066 0.000 2.016 177 A HA 0.487 4.808 4.320 0.001 0.000 0.217 177 A C 0.716 178.357 177.584 0.095 0.000 1.162 177 A CA 0.556 52.660 52.037 0.113 0.000 0.662 177 A CB -0.238 18.872 19.000 0.184 0.000 0.812 177 A HN 0.546 nan 8.150 nan 0.000 0.450 178 L N -0.916 120.334 121.223 0.044 0.000 2.370 178 L HA 0.627 4.967 4.340 0.001 0.000 0.266 178 L C -0.499 176.329 176.870 -0.070 0.000 1.002 178 L CA -0.528 54.287 54.840 -0.042 0.000 0.818 178 L CB 2.180 44.197 42.059 -0.069 0.000 1.325 178 L HN 0.193 nan 8.230 nan 0.000 0.418 179 E N 0.650 120.790 120.200 -0.100 0.000 2.408 179 E HA 0.270 4.621 4.350 0.001 0.000 0.275 179 E C -1.606 174.932 176.600 -0.104 0.000 0.935 179 E CA -0.769 55.580 56.400 -0.086 0.000 0.775 179 E CB 2.948 32.614 29.700 -0.057 0.000 1.277 179 E HN 0.457 nan 8.360 nan 0.000 0.455 180 E N 2.325 122.475 120.200 -0.082 0.000 2.197 180 E HA 0.228 4.579 4.350 0.001 0.000 0.281 180 E C -1.257 175.322 176.600 -0.035 0.000 0.995 180 E CA -0.310 56.050 56.400 -0.067 0.000 0.808 180 E CB 1.138 30.811 29.700 -0.046 0.000 1.093 180 E HN 0.280 nan 8.360 nan 0.000 0.394 181 K N 4.403 124.789 120.400 -0.024 0.000 2.637 181 K HA 0.099 4.420 4.320 0.001 0.000 0.248 181 K C -1.067 175.533 176.600 0.000 0.000 0.971 181 K CA -0.279 55.998 56.287 -0.016 0.000 0.858 181 K CB 0.750 33.232 32.500 -0.031 0.000 1.170 181 K HN 0.655 nan 8.250 nan 0.000 0.443 182 E N 3.236 123.439 120.200 0.006 0.000 2.210 182 E HA -0.350 4.000 4.350 0.001 0.000 0.201 182 E C -0.456 176.163 176.600 0.032 0.000 1.339 182 E CA 0.722 57.125 56.400 0.005 0.000 0.699 182 E CB -1.117 28.571 29.700 -0.021 0.000 1.126 182 E HN 0.904 nan 8.360 nan 0.000 0.355 183 N N -0.649 118.104 118.700 0.087 0.000 2.741 183 N HA -0.211 4.530 4.740 0.001 0.000 0.251 183 N C -0.715 174.959 175.510 0.273 0.000 1.112 183 N CA 1.779 54.951 53.050 0.203 0.000 0.750 183 N CB -0.167 38.408 38.487 0.146 0.000 1.119 183 N HN 0.354 nan 8.380 nan 0.000 0.561 184 K N 0.060 120.545 120.400 0.143 0.000 2.444 184 K HA 0.569 4.890 4.320 0.001 0.000 0.252 184 K C -0.275 176.329 176.600 0.006 0.000 0.993 184 K CA -0.686 55.675 56.287 0.124 0.000 0.847 184 K CB 1.685 34.227 32.500 0.070 0.000 1.340 184 K HN -0.006 nan 8.250 nan 0.000 0.446 185 I N 2.587 123.123 120.570 -0.056 0.000 2.315 185 I HA 0.179 4.349 4.170 0.001 0.000 0.291 185 I C -0.775 175.243 176.117 -0.166 0.000 1.006 185 I CA -0.831 60.350 61.300 -0.198 0.000 1.265 185 I CB 0.935 38.690 38.000 -0.407 0.000 1.387 185 I HN 0.251 nan 8.210 nan 0.000 0.475 186 L N 8.573 129.705 121.223 -0.152 0.000 2.282 186 L HA 0.455 4.796 4.340 0.001 0.000 0.288 186 L C -0.400 176.372 176.870 -0.164 0.000 1.033 186 L CA -0.282 54.476 54.840 -0.136 0.000 0.807 186 L CB 1.518 43.522 42.059 -0.092 0.000 1.209 186 L HN 0.263 nan 8.230 nan 0.000 0.423 187 V N 6.340 126.139 119.914 -0.192 0.000 2.530 187 V HA 0.324 4.445 4.120 0.001 0.000 0.282 187 V C 0.768 176.804 176.094 -0.097 0.000 1.048 187 V CA -0.379 61.800 62.300 -0.203 0.000 0.997 187 V CB 0.975 32.629 31.823 -0.282 0.000 0.987 187 V HN 0.770 nan 8.190 nan 0.000 0.477 188 K N 2.863 123.243 120.400 -0.033 0.000 2.402 188 K HA 0.376 4.697 4.320 0.001 0.000 0.204 188 K C -0.006 176.611 176.600 0.029 0.000 1.056 188 K CA 0.097 56.380 56.287 -0.007 0.000 1.069 188 K CB 1.185 33.684 32.500 -0.002 0.000 0.888 188 K HN 0.699 nan 8.250 nan 0.000 0.546 189 E N 0.918 121.166 120.200 0.080 0.000 2.287 189 E HA 0.170 4.521 4.350 0.001 0.000 0.274 189 E C -1.244 175.449 176.600 0.155 0.000 0.896 189 E CA -0.231 56.229 56.400 0.099 0.000 0.788 189 E CB 1.870 31.631 29.700 0.102 0.000 1.244 189 E HN -0.143 nan 8.360 nan 0.000 0.408 190 T N 1.549 116.152 114.554 0.082 0.000 2.946 190 T HA 0.458 4.809 4.350 0.001 0.000 0.311 190 T C 0.345 175.090 174.700 0.074 0.000 1.063 190 T CA 0.536 62.682 62.100 0.077 0.000 1.139 190 T CB 0.805 69.681 68.868 0.014 0.000 0.994 190 T HN 0.719 nan 8.240 nan 0.000 0.547 191 G N 1.148 109.999 108.800 0.085 0.000 2.317 191 G HA2 0.367 4.328 3.960 0.001 0.000 0.293 191 G HA3 0.367 4.328 3.960 0.001 0.000 0.293 191 G C -2.240 172.578 174.900 -0.136 0.000 1.287 191 G CA -0.988 44.049 45.100 -0.104 0.000 0.850 191 G HN 0.485 nan 8.290 nan 0.000 0.515 192 Y N -0.170 120.082 120.300 -0.081 0.000 2.326 192 Y HA 0.739 5.290 4.550 0.001 0.000 0.337 192 Y C -0.104 175.719 175.900 -0.128 0.000 1.023 192 Y CA -0.254 57.866 58.100 0.034 0.000 1.143 192 Y CB 1.335 39.811 38.460 0.027 0.000 1.183 192 Y HN 0.374 nan 8.280 nan 0.000 0.485 193 F N 2.719 122.822 119.950 0.255 0.000 2.593 193 F HA 0.428 4.956 4.527 0.001 0.000 0.320 193 F C -0.882 175.089 175.800 0.286 0.000 1.060 193 F CA -1.518 56.613 58.000 0.217 0.000 0.940 193 F CB 1.333 40.402 39.000 0.115 0.000 1.268 193 F HN 0.255 nan 8.300 nan 0.000 0.475 194 F N 4.014 124.161 119.950 0.328 0.000 2.361 194 F HA 0.672 5.200 4.527 0.001 0.000 0.364 194 F C -0.907 175.063 175.800 0.282 0.000 1.117 194 F CA -1.020 57.132 58.000 0.252 0.000 1.071 194 F CB 0.210 39.322 39.000 0.187 0.000 1.188 194 F HN 0.239 nan 8.300 nan 0.000 0.464 195 I N 7.562 127.962 120.570 -0.283 0.000 2.412 195 I HA 0.383 4.554 4.170 0.001 0.000 0.296 195 I C -1.113 174.714 176.117 -0.483 0.000 0.987 195 I CA -1.074 60.069 61.300 -0.262 0.000 1.180 195 I CB 1.448 39.451 38.000 0.004 0.000 1.340 195 I HN 0.596 nan 8.210 nan 0.000 0.455 196 Y N 2.690 122.761 120.300 -0.382 0.000 2.534 196 Y HA 0.912 5.463 4.550 0.001 0.000 0.345 196 Y C -0.530 175.297 175.900 -0.122 0.000 1.031 196 Y CA -1.179 56.686 58.100 -0.392 0.000 1.022 196 Y CB 1.797 40.080 38.460 -0.294 0.000 1.292 196 Y HN 0.620 nan 8.280 nan 0.000 0.459 197 G N 1.896 110.574 108.800 -0.203 0.000 2.759 197 G HA2 0.499 4.460 3.960 0.001 0.000 0.297 197 G HA3 0.499 4.460 3.960 0.001 0.000 0.297 197 G C -2.546 172.148 174.900 -0.343 0.000 1.434 197 G CA -0.956 44.035 45.100 -0.180 0.000 0.980 197 G HN 0.888 nan 8.290 nan 0.000 0.531 198 Q N 0.783 120.252 119.800 -0.551 0.000 2.359 198 Q HA 0.724 5.065 4.340 0.001 0.000 0.274 198 Q C -1.791 173.917 176.000 -0.486 0.000 1.074 198 Q CA -0.715 54.810 55.803 -0.463 0.000 0.810 198 Q CB 2.934 31.352 28.738 -0.533 0.000 1.342 198 Q HN 0.475 nan 8.270 nan 0.000 0.427 199 V N 3.339 123.080 119.914 -0.288 0.000 2.789 199 V HA 0.452 4.573 4.120 0.001 0.000 0.311 199 V C -1.189 174.699 176.094 -0.342 0.000 1.073 199 V CA -0.912 61.151 62.300 -0.396 0.000 0.921 199 V CB 1.860 33.312 31.823 -0.619 0.000 1.009 199 V HN 0.773 nan 8.190 nan 0.000 0.426 200 L N 4.908 125.919 121.223 -0.354 0.000 2.262 200 L HA 0.572 4.913 4.340 0.001 0.000 0.288 200 L C -1.068 175.610 176.870 -0.320 0.000 1.035 200 L CA -0.058 54.661 54.840 -0.201 0.000 0.820 200 L CB 0.317 42.332 42.059 -0.074 0.000 1.204 200 L HN 0.539 nan 8.230 nan 0.000 0.424 201 Y N 2.533 122.839 120.300 0.011 0.000 2.313 201 Y HA 0.422 4.973 4.550 0.002 0.000 0.332 201 Y C 1.383 177.282 175.900 -0.000 0.000 1.071 201 Y CA 0.006 58.105 58.100 -0.001 0.000 1.169 201 Y CB 1.469 39.925 38.460 -0.006 0.000 1.192 201 Y HN 0.673 nan 8.280 nan 0.000 0.487 202 T N -2.408 112.219 114.554 0.122 0.000 3.288 202 T HA 0.122 4.473 4.350 0.001 0.000 0.293 202 T C -0.335 174.408 174.700 0.073 0.000 1.008 202 T CA -0.544 61.601 62.100 0.074 0.000 0.929 202 T CB -0.144 68.744 68.868 0.033 0.000 1.152 202 T HN 0.516 nan 8.240 nan 0.000 0.517 203 D N 1.300 121.763 120.400 0.106 0.000 2.255 203 D HA 0.300 4.941 4.640 0.001 0.000 0.249 203 D C 0.733 177.060 176.300 0.046 0.000 1.078 203 D CA -0.349 53.696 54.000 0.073 0.000 0.896 203 D CB 1.968 42.822 40.800 0.090 0.000 1.194 203 D HN 0.040 nan 8.370 nan 0.000 0.429 204 K N 0.668 121.090 120.400 0.036 0.000 2.365 204 K HA 0.043 4.364 4.320 0.001 0.000 0.197 204 K C 0.350 176.973 176.600 0.038 0.000 1.042 204 K CA 0.236 56.543 56.287 0.033 0.000 0.987 204 K CB -0.027 32.492 32.500 0.031 0.000 0.779 204 K HN 0.352 nan 8.250 nan 0.000 0.484 205 T N 1.063 115.638 114.554 0.034 0.000 2.934 205 T HA -0.135 4.216 4.350 0.001 0.000 0.321 205 T C 0.923 175.657 174.700 0.057 0.000 1.080 205 T CA 0.636 62.773 62.100 0.061 0.000 1.132 205 T CB 0.148 69.030 68.868 0.023 0.000 1.039 205 T HN 0.403 nan 8.240 nan 0.000 0.543 206 Y N 1.411 121.688 120.300 -0.039 0.000 2.298 206 Y HA 0.159 4.710 4.550 0.001 0.000 0.287 206 Y C 0.644 176.509 175.900 -0.057 0.000 1.164 206 Y CA 0.531 58.607 58.100 -0.040 0.000 1.229 206 Y CB 0.067 38.505 38.460 -0.036 0.000 0.977 206 Y HN 0.604 nan 8.280 nan 0.000 0.538 207 A N 1.421 123.699 122.820 -0.903 0.000 2.437 207 A HA 0.655 4.976 4.320 0.001 0.000 0.293 207 A C -0.919 176.327 177.584 -0.562 0.000 1.038 207 A CA -0.934 50.612 52.037 -0.818 0.000 0.708 207 A CB 1.080 19.360 19.000 -1.199 0.000 1.251 207 A HN 0.203 nan 8.150 nan 0.000 0.409 208 M N 0.915 120.209 119.600 -0.509 0.000 2.821 208 M HA 0.901 5.382 4.480 0.001 0.000 0.304 208 M C 0.505 176.311 176.300 -0.823 0.000 1.233 208 M CA -0.098 54.790 55.300 -0.686 0.000 0.851 208 M CB 1.622 33.700 32.600 -0.870 0.000 1.723 208 M HN 1.648 nan 8.290 nan 0.000 0.493 209 G N 0.111 108.299 108.800 -1.019 0.000 2.337 209 G HA2 0.440 4.401 3.960 0.001 0.000 0.298 209 G HA3 0.440 4.401 3.960 0.001 0.000 0.298 209 G C -2.004 172.830 174.900 -0.111 0.000 1.335 209 G CA -0.782 43.986 45.100 -0.554 0.000 0.875 209 G HN 1.111 nan 8.290 nan 0.000 0.579 210 H N -2.105 116.972 119.070 0.012 0.000 2.960 210 H HA 0.833 5.390 4.556 0.002 0.000 0.338 210 H C -0.952 174.357 175.328 -0.033 0.000 1.261 210 H CA -1.297 54.758 56.048 0.010 0.000 1.136 210 H CB 1.501 31.287 29.762 0.039 0.000 1.875 210 H HN 0.563 nan 8.280 nan 0.000 0.550 211 L N 1.434 122.694 121.223 0.063 0.000 2.362 211 L HA 0.483 4.824 4.340 0.001 0.000 0.275 211 L C -0.707 176.167 176.870 0.007 0.000 0.998 211 L CA -0.850 53.995 54.840 0.008 0.000 0.820 211 L CB 2.060 44.104 42.059 -0.025 0.000 1.270 211 L HN 0.524 nan 8.230 nan 0.000 0.415 212 I N 3.240 123.839 120.570 0.049 0.000 2.307 212 I HA 0.255 4.426 4.170 0.001 0.000 0.287 212 I C -0.167 175.957 176.117 0.013 0.000 1.054 212 I CA -0.147 61.182 61.300 0.049 0.000 1.218 212 I CB 0.997 39.137 38.000 0.234 0.000 1.398 212 I HN 0.652 nan 8.210 nan 0.000 0.475 213 Q N 5.927 125.719 119.800 -0.013 0.000 2.248 213 Q HA 0.592 4.933 4.340 0.001 0.000 0.263 213 Q C -0.438 175.554 176.000 -0.013 0.000 1.007 213 Q CA -0.972 54.810 55.803 -0.034 0.000 0.877 213 Q CB 2.787 31.495 28.738 -0.050 0.000 1.315 213 Q HN 0.478 nan 8.270 nan 0.000 0.454 214 R N 1.158 121.632 120.500 -0.043 0.000 2.437 214 R HA 0.314 4.655 4.340 0.001 0.000 0.310 214 R C -1.161 175.113 176.300 -0.044 0.000 0.955 214 R CA -0.570 55.503 56.100 -0.046 0.000 0.851 214 R CB 0.918 31.178 30.300 -0.066 0.000 1.161 214 R HN 0.488 nan 8.270 nan 0.000 0.446 215 K N 4.417 124.791 120.400 -0.044 0.000 2.300 215 K HA 0.194 4.515 4.320 0.001 0.000 0.264 215 K C -0.611 175.956 176.600 -0.054 0.000 1.083 215 K CA -0.464 55.798 56.287 -0.042 0.000 0.958 215 K CB 1.364 33.841 32.500 -0.039 0.000 1.318 215 K HN 0.395 nan 8.250 nan 0.000 0.448 216 K N 1.202 121.575 120.400 -0.044 0.000 2.489 216 K HA -0.061 4.260 4.320 0.001 0.000 0.278 216 K C 1.041 177.607 176.600 -0.056 0.000 1.000 216 K CA -0.188 56.073 56.287 -0.044 0.000 1.012 216 K CB 0.992 33.489 32.500 -0.004 0.000 0.903 216 K HN 0.251 nan 8.250 nan 0.000 0.485 217 V N 3.770 123.622 119.914 -0.103 0.000 2.878 217 V HA -0.069 4.052 4.120 0.001 0.000 0.250 217 V C 0.122 176.215 176.094 -0.001 0.000 1.075 217 V CA 0.974 63.209 62.300 -0.107 0.000 1.096 217 V CB -0.183 31.510 31.823 -0.217 0.000 0.724 217 V HN 0.656 nan 8.190 nan 0.000 0.467 218 H N -0.499 118.521 119.070 -0.084 0.000 2.504 218 H HA 0.622 5.178 4.556 0.001 0.000 0.322 218 H C -0.990 174.218 175.328 -0.200 0.000 1.055 218 H CA -0.771 55.177 56.048 -0.168 0.000 1.231 218 H CB 1.682 31.408 29.762 -0.059 0.000 1.417 218 H HN 0.171 nan 8.280 nan 0.000 0.472 219 V N 4.878 124.624 119.914 -0.280 0.000 2.638 219 V HA 0.306 4.426 4.120 0.001 0.000 0.306 219 V C -0.859 174.955 176.094 -0.466 0.000 1.052 219 V CA -0.827 61.345 62.300 -0.214 0.000 0.885 219 V CB 1.441 33.202 31.823 -0.103 0.000 0.999 219 V HN 0.545 nan 8.190 nan 0.000 0.424 220 F N 1.897 121.853 119.950 0.010 0.000 2.532 220 F HA 0.786 5.314 4.527 0.002 0.000 0.321 220 F C 1.170 176.970 175.800 -0.000 0.000 1.089 220 F CA 0.411 58.410 58.000 -0.002 0.000 0.926 220 F CB 1.836 40.833 39.000 -0.005 0.000 1.168 220 F HN 0.845 nan 8.300 nan 0.000 0.459 221 G N 2.334 111.238 108.800 0.173 0.000 2.672 221 G HA2 -0.391 3.570 3.960 0.001 0.000 0.324 221 G HA3 -0.391 3.570 3.960 0.001 0.000 0.324 221 G C 0.552 175.492 174.900 0.066 0.000 1.286 221 G CA 0.780 45.940 45.100 0.100 0.000 1.004 221 G HN 0.894 nan 8.290 nan 0.000 0.548 222 D N 1.648 122.083 120.400 0.058 0.000 2.352 222 D HA 0.162 4.803 4.640 0.001 0.000 0.236 222 D C 0.711 177.038 176.300 0.045 0.000 1.148 222 D CA 0.477 54.502 54.000 0.041 0.000 0.844 222 D CB -0.310 40.509 40.800 0.032 0.000 0.933 222 D HN 0.674 nan 8.370 nan 0.000 0.507 223 E N 0.192 120.431 120.200 0.066 0.000 2.418 223 E HA 0.182 4.533 4.350 0.001 0.000 0.261 223 E C -0.084 176.540 176.600 0.039 0.000 1.070 223 E CA -0.220 56.220 56.400 0.066 0.000 0.931 223 E CB 1.105 30.870 29.700 0.109 0.000 0.954 223 E HN 0.267 nan 8.360 nan 0.000 0.439 224 L N 2.024 123.266 121.223 0.031 0.000 2.289 224 L HA 0.065 4.406 4.340 0.001 0.000 0.285 224 L C 1.478 178.355 176.870 0.012 0.000 1.049 224 L CA -0.192 54.659 54.840 0.018 0.000 0.804 224 L CB 1.416 43.483 42.059 0.014 0.000 1.195 224 L HN 0.619 nan 8.230 nan 0.000 0.428 225 S N 2.754 118.455 115.700 0.002 0.000 2.453 225 S HA -0.026 4.445 4.470 0.001 0.000 0.231 225 S C 0.330 174.923 174.600 -0.013 0.000 1.005 225 S CA 0.190 58.386 58.200 -0.007 0.000 0.949 225 S CB -0.065 63.126 63.200 -0.015 0.000 0.774 225 S HN 0.398 nan 8.310 nan 0.000 0.510 226 L N 2.228 123.443 121.223 -0.012 0.000 2.305 226 L HA 0.635 4.976 4.340 0.001 0.000 0.284 226 L C -1.140 175.716 176.870 -0.024 0.000 1.013 226 L CA -0.548 54.280 54.840 -0.021 0.000 0.819 226 L CB 1.773 43.819 42.059 -0.022 0.000 1.227 226 L HN 0.025 nan 8.230 nan 0.000 0.417 227 V N 3.380 123.271 119.914 -0.037 0.000 2.555 227 V HA 0.486 4.607 4.120 0.001 0.000 0.302 227 V C -0.035 176.013 176.094 -0.077 0.000 1.038 227 V CA -0.616 61.654 62.300 -0.051 0.000 0.887 227 V CB 2.124 33.914 31.823 -0.055 0.000 0.991 227 V HN 0.760 nan 8.190 nan 0.000 0.434 228 T N 6.133 120.637 114.554 -0.083 0.000 2.727 228 T HA 0.394 4.745 4.350 0.001 0.000 0.298 228 T C 1.191 175.771 174.700 -0.200 0.000 0.942 228 T CA -0.193 61.843 62.100 -0.105 0.000 0.997 228 T CB 0.754 69.582 68.868 -0.066 0.000 0.917 228 T HN 0.418 nan 8.240 nan 0.000 0.487 229 L N 2.314 123.345 121.223 -0.319 0.000 2.049 229 L HA 0.258 4.599 4.340 0.001 0.000 0.203 229 L C -0.113 176.139 176.870 -1.030 0.000 1.074 229 L CA 1.175 55.559 54.840 -0.759 0.000 0.749 229 L CB 0.019 41.510 42.059 -0.948 0.000 0.907 229 L HN 0.530 nan 8.230 nan 0.000 0.439 230 F N -1.059 118.885 119.950 -0.010 0.000 2.601 230 F HA 0.500 5.028 4.527 0.001 0.000 0.309 230 F C -0.256 175.514 175.800 -0.050 0.000 1.089 230 F CA -1.029 56.957 58.000 -0.022 0.000 0.940 230 F CB 1.470 40.456 39.000 -0.024 0.000 1.273 230 F HN -0.142 nan 8.300 nan 0.000 0.450 231 R N 0.908 121.471 120.500 0.106 0.000 2.574 231 R HA 0.802 5.143 4.340 0.001 0.000 0.288 231 R C -1.964 174.273 176.300 -0.105 0.000 1.004 231 R CA -0.512 55.566 56.100 -0.037 0.000 0.895 231 R CB 1.403 31.672 30.300 -0.051 0.000 1.191 231 R HN 0.801 nan 8.270 nan 0.000 0.444 232 c N 4.667 123.087 118.600 -0.299 0.000 2.366 232 c HA 0.788 5.359 4.570 0.001 0.000 0.345 232 c C -0.090 173.823 174.090 -0.296 0.000 1.209 232 c CA -0.505 55.641 56.329 -0.305 0.000 2.050 232 c CB 0.352 42.555 42.510 -0.512 0.000 2.359 232 c HN 0.914 nan 8.230 nan 0.000 0.527 233 I N 4.938 125.392 120.570 -0.193 0.000 2.710 233 I HA 0.395 4.566 4.170 0.001 0.000 0.290 233 I C -1.754 174.258 176.117 -0.175 0.000 1.318 233 I CA -0.144 61.024 61.300 -0.220 0.000 1.045 233 I CB 1.743 39.627 38.000 -0.193 0.000 1.307 233 I HN 0.576 nan 8.210 nan 0.000 0.424 234 Q N 5.650 125.313 119.800 -0.229 0.000 2.323 234 Q HA 0.439 4.780 4.340 0.001 0.000 0.271 234 Q C -1.249 174.632 176.000 -0.198 0.000 1.048 234 Q CA -0.859 54.847 55.803 -0.161 0.000 0.792 234 Q CB 2.645 31.328 28.738 -0.093 0.000 1.280 234 Q HN 0.608 nan 8.270 nan 0.000 0.441 235 N N 2.350 120.970 118.700 -0.134 0.000 2.513 235 N HA 0.264 5.005 4.740 0.001 0.000 0.268 235 N C -0.297 175.163 175.510 -0.082 0.000 1.180 235 N CA 0.248 53.223 53.050 -0.125 0.000 0.948 235 N CB 0.696 39.150 38.487 -0.055 0.000 1.083 235 N HN 0.391 nan 8.380 nan 0.000 0.455 236 M N 2.435 121.988 119.600 -0.078 0.000 2.578 236 M HA 0.501 4.982 4.480 0.001 0.000 0.321 236 M C -1.955 174.348 176.300 0.006 0.000 1.182 236 M CA -1.960 53.322 55.300 -0.029 0.000 0.965 236 M CB 1.053 33.631 32.600 -0.036 0.000 1.694 236 M HN 0.301 nan 8.290 nan 0.000 0.461 237 P HA 0.370 nan 4.420 nan 0.000 0.297 237 P C -0.422 176.894 177.300 0.027 0.000 1.307 237 P CA -0.241 62.873 63.100 0.023 0.000 0.773 237 P CB 1.337 33.050 31.700 0.022 0.000 1.265 238 E N -1.231 118.984 120.200 0.026 0.000 2.472 238 E HA 0.076 4.427 4.350 0.001 0.000 0.196 238 E C -0.167 176.446 176.600 0.022 0.000 1.033 238 E CA 0.416 56.831 56.400 0.025 0.000 0.886 238 E CB 0.253 29.967 29.700 0.023 0.000 0.944 238 E HN 0.515 nan 8.360 nan 0.000 0.492 239 T N -1.075 113.491 114.554 0.021 0.000 2.881 239 T HA 0.459 4.809 4.350 0.001 0.000 0.291 239 T C 0.058 174.771 174.700 0.021 0.000 0.990 239 T CA -0.830 61.282 62.100 0.019 0.000 0.976 239 T CB 1.165 70.043 68.868 0.016 0.000 0.970 239 T HN 0.099 nan 8.240 nan 0.000 0.438 240 L N 0.642 121.878 121.223 0.022 0.000 3.664 240 L HA -0.095 4.246 4.340 0.001 0.000 0.560 240 L C -2.438 174.450 176.870 0.029 0.000 1.285 240 L CA -0.597 54.257 54.840 0.024 0.000 0.864 240 L CB -1.492 40.580 42.059 0.021 0.000 1.512 240 L HN 0.519 nan 8.230 nan 0.000 0.853 241 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 0.161 63.287 63.100 0.042 0.000 0.764 241 P CB 0.580 32.308 31.700 0.046 0.000 0.825 242 N N 2.266 120.999 118.700 0.055 0.000 2.751 242 N HA 0.210 4.951 4.740 0.001 0.000 0.234 242 N C -1.323 174.231 175.510 0.073 0.000 1.403 242 N CA -0.469 52.617 53.050 0.060 0.000 0.747 242 N CB 0.244 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 0.488 119.253 118.700 0.108 0.000 2.354 243 N HA 0.364 5.105 4.740 0.001 0.000 0.287 243 N C -0.634 174.985 175.510 0.181 0.000 1.016 243 N CA -0.359 52.764 53.050 0.122 0.000 0.871 243 N CB 1.713 40.262 38.487 0.103 0.000 1.299 243 N HN 0.412 nan 8.380 nan 0.000 0.482 244 S N 0.278 116.065 115.700 0.144 0.000 2.672 244 S HA 0.595 5.066 4.470 0.001 0.000 0.276 244 S C -0.201 174.524 174.600 0.209 0.000 1.207 244 S CA -0.571 57.719 58.200 0.149 0.000 1.002 244 S CB 1.459 64.726 63.200 0.112 0.000 0.998 244 S HN 0.552 nan 8.310 nan 0.000 0.542 245 c N 2.313 121.066 118.600 0.254 0.000 2.505 245 c HA 0.659 5.230 4.570 0.001 0.000 0.342 245 c C -1.456 172.830 174.090 0.326 0.000 1.121 245 c CA -0.572 55.931 56.329 0.289 0.000 1.306 245 c CB -0.073 42.660 42.510 0.371 0.000 1.897 245 c HN 0.907 nan 8.230 nan 0.000 0.446 246 Y N 3.703 124.080 120.300 0.129 0.000 2.429 246 Y HA 0.776 5.327 4.550 0.001 0.000 0.342 246 Y C -0.168 175.792 175.900 0.099 0.000 1.004 246 Y CA -0.097 58.076 58.100 0.122 0.000 1.075 246 Y CB 1.765 40.295 38.460 0.117 0.000 1.214 246 Y HN 0.623 nan 8.280 nan 0.000 0.455 247 S N 3.529 119.065 115.700 -0.273 0.000 2.535 247 S HA 0.906 5.377 4.470 0.001 0.000 0.272 247 S C -1.842 172.469 174.600 -0.482 0.000 1.149 247 S CA 0.026 58.128 58.200 -0.163 0.000 0.888 247 S CB 0.807 63.971 63.200 -0.060 0.000 1.110 247 S HN 1.296 nan 8.310 nan 0.000 0.463 248 A N 2.141 124.712 122.820 -0.415 0.000 2.604 248 A HA 0.982 5.302 4.320 0.001 0.000 0.295 248 A C -0.129 176.935 177.584 -0.867 0.000 1.067 248 A CA -0.125 51.500 52.037 -0.687 0.000 0.683 248 A CB 1.163 19.909 19.000 -0.424 0.000 1.281 248 A HN 1.602 nan 8.150 nan 0.000 0.407 249 G N -0.426 107.593 108.800 -1.302 0.000 2.606 249 G HA2 0.587 4.548 3.960 0.001 0.000 0.300 249 G HA3 0.587 4.548 3.960 0.001 0.000 0.300 249 G C -1.529 173.318 174.900 -0.088 0.000 1.360 249 G CA -0.589 44.079 45.100 -0.721 0.000 0.783 249 G HN 0.777 nan 8.290 nan 0.000 0.484 250 I N 0.643 121.417 120.570 0.340 0.000 2.460 250 I HA 0.673 4.844 4.170 0.001 0.000 0.298 250 I C 0.357 176.757 176.117 0.472 0.000 0.989 250 I CA -0.692 60.860 61.300 0.419 0.000 1.173 250 I CB 1.875 40.081 38.000 0.344 0.000 1.338 250 I HN 0.733 nan 8.210 nan 0.000 0.456 251 A N 4.740 127.822 122.820 0.436 0.000 2.572 251 A HA 0.679 4.999 4.320 0.001 0.000 0.295 251 A C -1.161 176.640 177.584 0.360 0.000 1.072 251 A CA -0.762 51.476 52.037 0.334 0.000 0.691 251 A CB 1.826 20.953 19.000 0.212 0.000 1.291 251 A HN 0.600 nan 8.150 nan 0.000 0.404 252 K N 1.489 122.038 120.400 0.248 0.000 2.248 252 K HA 0.668 4.989 4.320 0.001 0.000 0.281 252 K C -1.394 175.231 176.600 0.040 0.000 1.054 252 K CA 0.090 56.412 56.287 0.060 0.000 0.903 252 K CB 0.151 32.609 32.500 -0.070 0.000 1.077 252 K HN 0.556 nan 8.250 nan 0.000 0.474 253 L N 2.906 124.177 121.223 0.079 0.000 2.346 253 L HA 0.508 4.849 4.340 0.001 0.000 0.274 253 L C -0.273 176.590 176.870 -0.013 0.000 1.007 253 L CA -1.186 53.642 54.840 -0.020 0.000 0.818 253 L CB 1.979 43.907 42.059 -0.219 0.000 1.284 253 L HN 0.652 nan 8.230 nan 0.000 0.424 254 E N 1.247 121.402 120.200 -0.074 0.000 2.214 254 E HA 0.134 4.485 4.350 0.001 0.000 0.274 254 E C -0.636 175.892 176.600 -0.119 0.000 0.977 254 E CA -0.568 55.780 56.400 -0.087 0.000 0.827 254 E CB 1.389 31.009 29.700 -0.134 0.000 1.130 254 E HN 0.446 nan 8.360 nan 0.000 0.394 255 E N 2.208 122.355 120.200 -0.089 0.000 2.498 255 E HA 0.088 4.439 4.350 0.001 0.000 0.252 255 E C 0.237 176.751 176.600 -0.143 0.000 1.025 255 E CA 1.126 57.476 56.400 -0.083 0.000 0.938 255 E CB -0.309 29.367 29.700 -0.040 0.000 0.947 255 E HN 0.781 nan 8.360 nan 0.000 0.478 256 G N 4.289 113.010 108.800 -0.132 0.000 2.284 256 G HA2 -0.180 3.781 3.960 0.001 0.000 0.201 256 G HA3 -0.180 3.781 3.960 0.001 0.000 0.201 256 G C -0.131 174.685 174.900 -0.141 0.000 0.998 256 G CA -0.090 44.928 45.100 -0.136 0.000 0.651 256 G HN 0.607 nan 8.290 nan 0.000 0.489 257 D N 1.370 121.675 120.400 -0.159 0.000 2.357 257 D HA 0.523 5.164 4.640 0.001 0.000 0.242 257 D C 0.470 176.689 176.300 -0.136 0.000 1.153 257 D CA 0.450 54.364 54.000 -0.142 0.000 0.918 257 D CB 0.825 41.535 40.800 -0.150 0.000 1.181 257 D HN 0.538 nan 8.370 nan 0.000 0.435 258 E N 0.192 120.329 120.200 -0.105 0.000 2.266 258 E HA 0.468 4.819 4.350 0.001 0.000 0.268 258 E C -0.652 175.912 176.600 -0.060 0.000 0.879 258 E CA -0.686 55.661 56.400 -0.088 0.000 0.762 258 E CB 2.101 31.768 29.700 -0.055 0.000 1.199 258 E HN 0.179 nan 8.360 nan 0.000 0.422 259 L N 2.766 123.961 121.223 -0.046 0.000 2.325 259 L HA 0.435 4.776 4.340 0.001 0.000 0.278 259 L C -0.301 176.690 176.870 0.202 0.000 1.023 259 L CA -0.620 54.250 54.840 0.051 0.000 0.811 259 L CB 1.369 43.425 42.059 -0.005 0.000 1.249 259 L HN 0.559 nan 8.230 nan 0.000 0.431 260 Q N 3.145 123.074 119.800 0.215 0.000 2.379 260 Q HA 0.618 4.959 4.340 0.001 0.000 0.278 260 Q C -1.554 174.410 176.000 -0.060 0.000 1.068 260 Q CA -0.873 55.048 55.803 0.198 0.000 0.816 260 Q CB 2.984 31.844 28.738 0.202 0.000 1.387 260 Q HN 0.593 nan 8.270 nan 0.000 0.413 261 L N 1.920 122.976 121.223 -0.277 0.000 2.280 261 L HA 0.869 5.210 4.340 0.001 0.000 0.287 261 L C -1.335 175.382 176.870 -0.255 0.000 1.023 261 L CA -0.507 54.058 54.840 -0.458 0.000 0.819 261 L CB 1.187 42.715 42.059 -0.886 0.000 1.212 261 L HN 0.919 nan 8.230 nan 0.000 0.420 262 A N 6.380 129.012 122.820 -0.313 0.000 2.355 262 A HA 0.696 5.017 4.320 0.001 0.000 0.317 262 A C -0.763 176.668 177.584 -0.254 0.000 1.094 262 A CA -0.576 51.104 52.037 -0.595 0.000 0.764 262 A CB 1.047 19.573 19.000 -0.789 0.000 1.230 262 A HN 0.713 nan 8.150 nan 0.000 0.448 263 I N 4.120 124.548 120.570 -0.237 0.000 2.306 263 I HA 0.273 4.443 4.170 0.001 0.000 0.288 263 I C -1.915 174.238 176.117 0.060 0.000 1.036 263 I CA -1.940 59.362 61.300 0.004 0.000 1.221 263 I CB 1.862 39.895 38.000 0.054 0.000 1.385 263 I HN 0.438 nan 8.210 nan 0.000 0.472 264 P HA 0.131 nan 4.420 nan 0.000 0.235 264 P C -0.616 176.603 177.300 -0.135 0.000 1.765 264 P CA 0.093 63.176 63.100 -0.028 0.000 1.034 264 P CB -0.085 31.622 31.700 0.013 0.000 1.984 265 R N 0.815 121.259 120.500 -0.095 0.000 2.561 265 R HA 0.277 4.618 4.340 0.001 0.000 0.266 265 R C -0.432 175.842 176.300 -0.043 0.000 1.091 265 R CA -0.741 55.316 56.100 -0.071 0.000 0.927 265 R CB 1.763 32.041 30.300 -0.037 0.000 1.240 265 R HN 0.246 nan 8.270 nan 0.000 0.449 266 E N 2.167 122.342 120.200 -0.042 0.000 2.344 266 E HA -0.003 4.348 4.350 0.001 0.000 0.270 266 E C -0.017 176.585 176.600 0.004 0.000 1.021 266 E CA -0.054 56.337 56.400 -0.014 0.000 0.887 266 E CB 0.432 30.121 29.700 -0.018 0.000 0.997 266 E HN 0.391 nan 8.360 nan 0.000 0.429 267 N N 1.542 120.252 118.700 0.017 0.000 2.688 267 N HA -0.219 4.521 4.740 0.001 0.000 0.258 267 N C -1.143 174.377 175.510 0.016 0.000 1.016 267 N CA 0.545 53.605 53.050 0.016 0.000 0.747 267 N CB -0.574 37.920 38.487 0.011 0.000 0.895 267 N HN 0.559 nan 8.380 nan 0.000 0.543 268 A N 1.336 124.169 122.820 0.022 0.000 2.498 268 A HA 0.125 4.446 4.320 0.001 0.000 0.239 268 A C 0.680 178.283 177.584 0.032 0.000 1.068 268 A CA 0.243 52.306 52.037 0.043 0.000 0.766 268 A CB 0.387 19.431 19.000 0.073 0.000 1.003 268 A HN 0.339 nan 8.150 nan 0.000 0.497 269 Q N 1.662 121.495 119.800 0.055 0.000 2.456 269 Q HA 0.415 4.756 4.340 0.001 0.000 0.234 269 Q C -0.178 175.838 176.000 0.027 0.000 1.061 269 Q CA 0.185 56.008 55.803 0.033 0.000 0.896 269 Q CB 0.373 29.134 28.738 0.039 0.000 1.233 269 Q HN 0.723 nan 8.270 nan 0.000 0.506 270 I N -2.384 118.160 120.570 -0.043 0.000 3.170 270 I HA 0.686 4.857 4.170 0.001 0.000 0.312 270 I C -0.114 175.938 176.117 -0.109 0.000 1.085 270 I CA -1.137 60.084 61.300 -0.132 0.000 0.999 270 I CB 2.151 39.995 38.000 -0.261 0.000 1.233 270 I HN 0.115 nan 8.210 nan 0.000 0.467 271 S N 1.493 117.116 115.700 -0.129 0.000 2.525 271 S HA 0.569 5.040 4.470 0.001 0.000 0.290 271 S C 0.032 174.580 174.600 -0.086 0.000 1.152 271 S CA -0.781 57.373 58.200 -0.077 0.000 1.072 271 S CB 0.872 64.044 63.200 -0.047 0.000 1.027 271 S HN 0.622 nan 8.310 nan 0.000 0.500 272 L N 3.258 124.448 121.223 -0.055 0.000 2.928 272 L HA 0.356 4.697 4.340 0.001 0.000 0.246 272 L C -0.353 176.522 176.870 0.009 0.000 1.239 272 L CA -0.257 54.553 54.840 -0.050 0.000 1.035 272 L CB 0.029 42.048 42.059 -0.067 0.000 1.360 272 L HN 0.525 nan 8.230 nan 0.000 0.529 273 D N 0.692 121.111 120.400 0.031 0.000 2.308 273 D HA 0.109 4.750 4.640 0.001 0.000 0.251 273 D C 1.249 177.625 176.300 0.128 0.000 1.127 273 D CA 0.109 54.151 54.000 0.069 0.000 0.876 273 D CB 2.282 43.119 40.800 0.063 0.000 1.176 273 D HN 0.171 nan 8.370 nan 0.000 0.446 274 G N 1.772 110.659 108.800 0.146 0.000 2.586 274 G HA2 -0.217 3.743 3.960 0.001 0.000 0.215 274 G HA3 -0.217 3.743 3.960 0.001 0.000 0.215 274 G C 0.831 175.889 174.900 0.263 0.000 1.128 274 G CA 0.335 45.564 45.100 0.215 0.000 0.774 274 G HN 0.505 nan 8.290 nan 0.000 0.543 275 D N -0.775 119.756 120.400 0.217 0.000 2.369 275 D HA 0.097 4.738 4.640 0.001 0.000 0.211 275 D C 1.421 177.929 176.300 0.346 0.000 1.077 275 D CA -0.091 54.040 54.000 0.220 0.000 0.842 275 D CB 0.408 41.283 40.800 0.125 0.000 0.947 275 D HN 0.168 nan 8.370 nan 0.000 0.509 276 V N -0.634 119.484 119.914 0.341 0.000 3.408 276 V HA 0.193 4.314 4.120 0.001 0.000 0.263 276 V C -0.267 175.896 176.094 0.115 0.000 1.503 276 V CA 0.755 63.207 62.300 0.254 0.000 1.046 276 V CB 0.973 32.871 31.823 0.125 0.000 0.851 276 V HN 0.131 nan 8.190 nan 0.000 0.435 277 T N 3.005 117.661 114.554 0.170 0.000 2.963 277 T HA 0.609 4.960 4.350 0.001 0.000 0.328 277 T C -0.983 173.913 174.700 0.327 0.000 1.048 277 T CA -0.181 61.940 62.100 0.034 0.000 1.033 277 T CB 0.505 69.360 68.868 -0.022 0.000 1.010 277 T HN 0.328 nan 8.240 nan 0.000 0.469 278 F N 1.123 121.238 119.950 0.275 0.000 2.664 278 F HA 0.933 5.461 4.527 0.001 0.000 0.317 278 F C -1.741 174.050 175.800 -0.015 0.000 1.108 278 F CA -2.037 56.085 58.000 0.203 0.000 0.957 278 F CB 1.397 40.510 39.000 0.189 0.000 1.365 278 F HN 0.333 nan 8.300 nan 0.000 0.475 279 F N 0.675 120.395 119.950 -0.384 0.000 2.605 279 F HA 0.820 5.348 4.527 0.001 0.000 0.320 279 F C -0.775 174.599 175.800 -0.710 0.000 1.159 279 F CA -1.077 56.502 58.000 -0.702 0.000 0.999 279 F CB 1.805 40.070 39.000 -1.225 0.000 1.258 279 F HN 1.000 nan 8.300 nan 0.000 0.464 280 G N 2.467 110.518 108.800 -1.249 0.000 2.660 280 G HA2 0.835 4.795 3.960 0.001 0.000 0.290 280 G HA3 0.835 4.795 3.960 0.001 0.000 0.290 280 G C -2.387 171.809 174.900 -1.173 0.000 1.432 280 G CA -0.375 43.980 45.100 -1.240 0.000 0.807 280 G HN 1.157 nan 8.290 nan 0.000 0.485 281 A N -0.488 122.011 122.820 -0.535 0.000 2.475 281 A HA 0.839 5.160 4.320 0.001 0.000 0.301 281 A C -1.670 176.023 177.584 0.182 0.000 1.059 281 A CA -0.625 51.325 52.037 -0.145 0.000 0.710 281 A CB 2.084 20.944 19.000 -0.232 0.000 1.288 281 A HN 1.755 nan 8.150 nan 0.000 0.408 282 L N 0.925 122.383 121.223 0.392 0.000 2.385 282 L HA 0.644 4.985 4.340 0.001 0.000 0.273 282 L C -0.304 176.752 176.870 0.310 0.000 0.990 282 L CA -0.365 54.694 54.840 0.366 0.000 0.821 282 L CB 1.770 44.077 42.059 0.413 0.000 1.279 282 L HN 0.698 nan 8.230 nan 0.000 0.412 283 K N 5.167 125.630 120.400 0.105 0.000 2.276 283 K HA 0.496 4.816 4.320 0.001 0.000 0.285 283 K C -1.001 175.491 176.600 -0.179 0.000 1.062 283 K CA -0.469 55.613 56.287 -0.342 0.000 0.918 283 K CB 0.557 32.772 32.500 -0.476 0.000 1.055 283 K HN 0.745 nan 8.250 nan 0.000 0.477 284 L N 5.224 126.345 121.223 -0.171 0.000 2.417 284 L HA 0.222 4.563 4.340 0.001 0.000 0.268 284 L C 0.610 177.438 176.870 -0.070 0.000 1.158 284 L CA -0.650 54.157 54.840 -0.055 0.000 0.819 284 L CB 0.473 42.542 42.059 0.017 0.000 1.112 284 L HN 0.594 nan 8.230 nan 0.000 0.458 285 L N 0.000 121.200 121.223 -0.038 0.000 2.949 285 L HA 0.000 4.341 4.340 0.001 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