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_w DATA FIRST_RESID 142 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 142 V HA 0.000 nan 4.120 nan 0.000 0.244 142 V C 0.000 176.095 176.094 0.001 0.000 1.182 142 V CA 0.000 62.300 62.300 0.000 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 143 T N 3.556 118.113 114.554 0.005 0.000 2.900 143 T HA 0.485 4.835 4.350 0.000 0.000 0.295 143 T C -0.693 174.014 174.700 0.012 0.000 1.044 143 T CA -0.528 61.579 62.100 0.011 0.000 0.995 143 T CB 2.407 71.287 68.868 0.019 0.000 1.072 143 T HN 0.683 nan 8.240 nan 0.000 0.473 144 Q N 2.410 122.222 119.800 0.020 0.000 2.421 144 Q HA 0.226 4.566 4.340 0.000 0.000 0.242 144 Q C -0.683 175.352 176.000 0.059 0.000 1.024 144 Q CA -0.672 55.147 55.803 0.025 0.000 0.891 144 Q CB 0.603 29.357 28.738 0.027 0.000 1.222 144 Q HN 0.514 nan 8.270 nan 0.000 0.483 145 D N 1.729 122.163 120.400 0.056 0.000 2.357 145 D HA 0.240 4.880 4.640 0.000 0.000 0.242 145 D C -0.103 176.274 176.300 0.129 0.000 1.153 145 D CA 0.058 54.112 54.000 0.091 0.000 0.918 145 D CB 0.806 41.656 40.800 0.083 0.000 1.181 145 D HN 0.603 nan 8.370 nan 0.000 0.435 146 C N -0.043 119.339 119.300 0.137 0.000 3.289 146 C HA 0.758 5.218 4.460 0.000 0.000 0.354 146 C C -1.211 173.728 174.990 -0.085 0.000 1.201 146 C CA -1.169 57.918 59.018 0.115 0.000 1.199 146 C CB 0.080 27.956 27.740 0.228 0.000 1.511 146 C HN 0.685 nan 8.230 nan 0.000 0.506 147 L N 1.368 122.436 121.223 -0.258 0.000 2.445 147 L HA 0.800 5.140 4.340 0.000 0.000 0.262 147 L C -0.976 175.520 176.870 -0.623 0.000 0.974 147 L CA -0.065 54.451 54.840 -0.541 0.000 0.822 147 L CB 2.013 43.859 42.059 -0.355 0.000 1.339 147 L HN 1.038 nan 8.230 nan 0.000 0.409 148 Q N 3.731 123.048 119.800 -0.804 0.000 2.372 148 Q HA 0.701 5.041 4.340 0.000 0.000 0.273 148 Q C -2.098 173.703 176.000 -0.331 0.000 1.078 148 Q CA -0.709 54.803 55.803 -0.485 0.000 0.806 148 Q CB 2.423 31.010 28.738 -0.251 0.000 1.332 148 Q HN 0.726 nan 8.270 nan 0.000 0.435 149 L N 4.329 125.386 121.223 -0.276 0.000 2.354 149 L HA 0.706 5.046 4.340 0.000 0.000 0.264 149 L C -0.464 176.453 176.870 0.079 0.000 1.008 149 L CA -1.056 53.696 54.840 -0.146 0.000 0.819 149 L CB 2.033 43.860 42.059 -0.388 0.000 1.339 149 L HN 0.676 nan 8.230 nan 0.000 0.420 150 I N -0.940 119.823 120.570 0.323 0.000 2.828 150 I HA 0.819 4.989 4.170 0.000 0.000 0.302 150 I C -0.017 176.439 176.117 0.565 0.000 1.101 150 I CA -1.017 60.567 61.300 0.473 0.000 1.031 150 I CB 2.079 40.262 38.000 0.305 0.000 1.231 150 I HN 0.619 nan 8.210 nan 0.000 0.427 151 A N 2.413 125.501 122.820 0.447 0.000 2.540 151 A HA 0.110 4.430 4.320 0.000 0.000 0.239 151 A C -0.283 177.353 177.584 0.086 0.000 1.061 151 A CA 0.280 52.385 52.037 0.114 0.000 0.758 151 A CB -0.134 18.856 19.000 -0.016 0.000 0.991 151 A HN 0.801 nan 8.150 nan 0.000 0.502 152 D N 1.726 122.130 120.400 0.006 0.000 2.467 152 D HA 0.292 4.932 4.640 0.000 0.000 0.220 152 D C 1.206 177.496 176.300 -0.017 0.000 1.103 152 D CA 0.331 54.342 54.000 0.018 0.000 0.886 152 D CB 0.342 41.155 40.800 0.021 0.000 1.025 152 D HN 0.376 nan 8.370 nan 0.000 0.514 153 S N 2.681 118.381 115.700 0.000 0.000 2.537 153 S HA -0.115 4.355 4.470 0.000 0.000 0.240 153 S C 1.135 175.729 174.600 -0.010 0.000 0.981 153 S CA 0.379 58.573 58.200 -0.010 0.000 0.948 153 S CB 0.010 63.213 63.200 0.005 0.000 0.759 153 S HN 0.468 nan 8.310 nan 0.000 0.531 154 E N 1.122 121.320 120.200 -0.004 0.000 2.479 154 E HA 0.184 4.534 4.350 0.000 0.000 0.193 154 E C -0.116 176.477 176.600 -0.011 0.000 1.049 154 E CA 0.272 56.670 56.400 -0.003 0.000 0.870 154 E CB 0.356 30.060 29.700 0.006 0.000 0.944 154 E HN 0.441 nan 8.360 nan 0.000 0.492 155 T N 2.103 116.644 114.554 -0.023 0.000 2.907 155 T HA 0.402 4.752 4.350 0.000 0.000 0.292 155 T C -2.587 172.087 174.700 -0.043 0.000 1.043 155 T CA -1.344 60.737 62.100 -0.031 0.000 1.003 155 T CB 2.677 71.524 68.868 -0.035 0.000 1.084 155 T HN -0.065 nan 8.240 nan 0.000 0.483 156 P HA 0.274 nan 4.420 nan 0.000 0.284 156 P C -0.177 177.091 177.300 -0.053 0.000 1.258 156 P CA -0.472 62.604 63.100 -0.040 0.000 0.824 156 P CB 0.325 32.009 31.700 -0.026 0.000 1.038 157 T N -0.210 114.310 114.554 -0.057 0.000 2.946 157 T HA 0.181 4.531 4.350 0.000 0.000 0.311 157 T C 0.696 175.383 174.700 -0.022 0.000 1.063 157 T CA -0.329 61.735 62.100 -0.061 0.000 1.139 157 T CB -0.264 68.572 68.868 -0.053 0.000 0.994 157 T HN 0.213 nan 8.240 nan 0.000 0.547 158 I N 2.880 123.451 120.570 0.000 0.000 2.371 158 I HA 0.170 4.340 4.170 0.000 0.000 0.290 158 I C 0.537 176.722 176.117 0.113 0.000 1.028 158 I CA -0.661 60.660 61.300 0.035 0.000 1.345 158 I CB 0.906 38.914 38.000 0.013 0.000 1.407 158 I HN 0.532 nan 8.210 nan 0.000 0.501 159 Q N 6.882 126.730 119.800 0.079 0.000 2.290 159 Q HA 0.388 4.728 4.340 0.000 0.000 0.259 159 Q C -0.591 175.478 176.000 0.114 0.000 0.941 159 Q CA -0.381 55.488 55.803 0.110 0.000 0.912 159 Q CB 2.171 30.945 28.738 0.061 0.000 1.244 159 Q HN 0.518 nan 8.270 nan 0.000 0.441 160 K N 0.848 121.367 120.400 0.199 0.000 3.278 160 K HA 0.279 4.599 4.320 0.000 0.000 0.200 160 K C -0.309 176.416 176.600 0.207 0.000 1.107 160 K CA -0.261 56.127 56.287 0.170 0.000 0.923 160 K CB 1.049 33.635 32.500 0.144 0.000 0.787 160 K HN 0.933 nan 8.250 nan 0.000 0.481 161 G N 0.998 109.878 108.800 0.134 0.000 3.106 161 G HA2 -0.285 3.675 3.960 0.000 0.000 0.352 161 G HA3 -0.285 3.675 3.960 0.000 0.000 0.352 161 G C 0.379 175.323 174.900 0.073 0.000 0.563 161 G CA 0.386 45.539 45.100 0.088 0.000 0.945 161 G HN 0.361 nan 8.290 nan 0.000 0.470 162 S N 0.212 115.891 115.700 -0.036 0.000 1.811 162 S HA -0.264 4.206 4.470 0.000 0.000 0.234 162 S C 0.804 175.209 174.600 -0.325 0.000 0.947 162 S CA 2.102 60.164 58.200 -0.229 0.000 1.485 162 S CB -1.252 61.720 63.200 -0.379 0.000 1.892 162 S HN 1.365 nan 8.310 nan 0.000 0.542 163 Y N 1.025 121.352 120.300 0.045 0.000 2.528 163 Y HA 0.640 5.190 4.550 0.000 0.000 0.335 163 Y C 0.525 176.441 175.900 0.027 0.000 1.093 163 Y CA -0.611 57.483 58.100 -0.010 0.000 1.134 163 Y CB 1.704 40.159 38.460 -0.008 0.000 1.253 163 Y HN -0.005 nan 8.280 nan 0.000 0.478 164 T N 2.959 117.551 114.554 0.064 0.000 2.841 164 T HA 0.500 4.850 4.350 0.000 0.000 0.285 164 T C -1.277 173.346 174.700 -0.127 0.000 0.991 164 T CA -0.682 61.453 62.100 0.059 0.000 0.966 164 T CB 0.279 69.155 68.868 0.015 0.000 0.962 164 T HN 0.205 nan 8.240 nan 0.000 0.438 165 F N 1.542 121.466 119.950 -0.043 0.000 2.450 165 F HA 0.575 5.102 4.527 0.000 0.000 0.332 165 F C 0.313 175.961 175.800 -0.253 0.000 1.093 165 F CA -1.165 56.766 58.000 -0.115 0.000 1.003 165 F CB 1.198 40.146 39.000 -0.088 0.000 1.151 165 F HN 0.187 nan 8.300 nan 0.000 0.474 166 V N 4.573 124.304 119.914 -0.306 0.000 2.583 166 V HA 0.250 4.371 4.120 0.000 0.000 0.287 166 V C -2.005 173.563 176.094 -0.877 0.000 1.051 166 V CA -1.623 60.262 62.300 -0.692 0.000 1.010 166 V CB 0.997 32.098 31.823 -1.204 0.000 0.988 166 V HN 0.488 nan 8.190 nan 0.000 0.478 167 P HA 0.135 nan 4.420 nan 0.000 0.284 167 P C -0.887 176.186 177.300 -0.379 0.000 1.343 167 P CA -0.349 62.528 63.100 -0.372 0.000 0.826 167 P CB 0.204 31.789 31.700 -0.191 0.000 0.956 168 W N 4.072 125.396 121.300 0.040 0.000 2.237 168 W HA 0.446 5.106 4.660 0.000 0.000 0.335 168 W C 0.158 176.698 176.519 0.035 0.000 1.230 168 W CA -0.773 56.600 57.345 0.048 0.000 1.253 168 W CB 0.750 30.255 29.460 0.074 0.000 1.129 168 W HN 0.206 nan 8.180 nan 0.000 0.590 169 L N 3.734 125.174 121.223 0.362 0.000 2.410 169 L HA 0.470 4.810 4.340 0.000 0.000 0.270 169 L C -0.987 175.986 176.870 0.171 0.000 0.983 169 L CA -1.084 53.877 54.840 0.201 0.000 0.822 169 L CB 1.336 43.488 42.059 0.155 0.000 1.285 169 L HN 0.364 nan 8.230 nan 0.000 0.409 170 L N 3.355 124.639 121.223 0.101 0.000 2.534 170 L HA 0.198 4.538 4.340 0.000 0.000 0.271 170 L C 1.193 178.102 176.870 0.065 0.000 1.178 170 L CA 1.016 55.882 54.840 0.044 0.000 0.907 170 L CB 0.996 43.066 42.059 0.018 0.000 1.164 170 L HN 0.898 nan 8.230 nan 0.000 0.482 171 S N 5.156 120.885 115.700 0.049 0.000 2.371 171 S HA 0.203 4.673 4.470 0.000 0.000 0.221 171 S C 0.041 174.784 174.600 0.237 0.000 1.036 171 S CA 0.697 58.980 58.200 0.138 0.000 0.965 171 S CB -0.051 63.246 63.200 0.162 0.000 0.845 171 S HN 0.685 nan 8.310 nan 0.000 0.475 172 F N -0.207 119.750 119.950 0.011 0.000 2.725 172 F HA 0.600 5.127 4.527 0.000 0.000 0.311 172 F C -1.404 174.396 175.800 0.000 0.000 1.121 172 F CA -1.203 56.802 58.000 0.008 0.000 0.978 172 F CB 0.874 39.880 39.000 0.010 0.000 1.274 172 F HN -0.059 nan 8.300 nan 0.000 0.440 173 K N 3.861 124.291 120.400 0.049 0.000 2.507 173 K HA 0.591 4.911 4.320 0.000 0.000 0.252 173 K C -1.715 174.980 176.600 0.159 0.000 0.943 173 K CA -0.757 55.495 56.287 -0.058 0.000 0.808 173 K CB 1.973 34.445 32.500 -0.048 0.000 1.142 173 K HN 1.022 nan 8.250 nan 0.000 0.426 174 R N 3.027 123.632 120.500 0.175 0.000 2.534 174 R HA 0.517 4.857 4.340 0.000 0.000 0.301 174 R C -0.366 176.003 176.300 0.115 0.000 0.961 174 R CA 0.463 56.686 56.100 0.206 0.000 0.871 174 R CB 1.547 32.038 30.300 0.319 0.000 1.170 174 R HN 0.954 nan 8.270 nan 0.000 0.446 175 G N 1.379 110.229 108.800 0.084 0.000 2.615 175 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 175 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 175 G C 0.052 174.979 174.900 0.045 0.000 1.339 175 G CA 0.021 45.158 45.100 0.061 0.000 0.884 175 G HN 0.766 nan 8.290 nan 0.000 0.559 176 S N -1.665 114.060 115.700 0.042 0.000 2.666 176 S HA 0.595 5.065 4.470 0.000 0.000 0.239 176 S C 1.986 176.610 174.600 0.040 0.000 1.031 176 S CA 1.089 59.308 58.200 0.032 0.000 1.015 176 S CB 0.893 64.109 63.200 0.027 0.000 0.981 176 S HN 2.113 nan 8.310 nan 0.000 0.547 177 A N 1.465 124.325 122.820 0.067 0.000 2.016 177 A HA 0.492 4.812 4.320 0.000 0.000 0.217 177 A C 0.714 178.352 177.584 0.091 0.000 1.162 177 A CA 0.538 52.642 52.037 0.112 0.000 0.662 177 A CB -0.229 18.883 19.000 0.186 0.000 0.812 177 A HN 0.542 nan 8.150 nan 0.000 0.450 178 L N -0.886 120.362 121.223 0.041 0.000 2.370 178 L HA 0.623 4.963 4.340 0.000 0.000 0.266 178 L C -0.490 176.337 176.870 -0.072 0.000 1.002 178 L CA -0.527 54.285 54.840 -0.046 0.000 0.818 178 L CB 2.181 44.194 42.059 -0.076 0.000 1.325 178 L HN 0.196 nan 8.230 nan 0.000 0.418 179 E N 0.651 120.791 120.200 -0.101 0.000 2.408 179 E HA 0.270 4.620 4.350 0.000 0.000 0.275 179 E C -1.607 174.931 176.600 -0.104 0.000 0.935 179 E CA -0.770 55.579 56.400 -0.085 0.000 0.775 179 E CB 2.947 32.613 29.700 -0.056 0.000 1.277 179 E HN 0.454 nan 8.360 nan 0.000 0.455 180 E N 2.313 122.465 120.200 -0.081 0.000 2.197 180 E HA 0.228 4.578 4.350 0.000 0.000 0.281 180 E C -1.266 175.314 176.600 -0.034 0.000 0.995 180 E CA -0.316 56.045 56.400 -0.065 0.000 0.808 180 E CB 1.145 30.819 29.700 -0.043 0.000 1.093 180 E HN 0.283 nan 8.360 nan 0.000 0.394 181 K N 4.425 124.811 120.400 -0.023 0.000 2.637 181 K HA 0.102 4.422 4.320 0.000 0.000 0.248 181 K C -1.051 175.549 176.600 0.001 0.000 0.971 181 K CA -0.277 56.001 56.287 -0.015 0.000 0.858 181 K CB 0.737 33.219 32.500 -0.030 0.000 1.170 181 K HN 0.654 nan 8.250 nan 0.000 0.443 182 E N 3.233 123.437 120.200 0.006 0.000 2.228 182 E HA -0.351 3.999 4.350 0.000 0.000 0.213 182 E C -0.466 176.155 176.600 0.033 0.000 1.282 182 E CA 0.712 57.115 56.400 0.006 0.000 0.707 182 E CB -1.115 28.573 29.700 -0.019 0.000 1.150 182 E HN 0.906 nan 8.360 nan 0.000 0.362 183 N N -0.655 118.098 118.700 0.088 0.000 2.741 183 N HA -0.209 4.531 4.740 0.000 0.000 0.251 183 N C -0.721 174.953 175.510 0.273 0.000 1.112 183 N CA 1.788 54.961 53.050 0.204 0.000 0.750 183 N CB -0.170 38.406 38.487 0.149 0.000 1.119 183 N HN 0.356 nan 8.380 nan 0.000 0.561 184 K N 0.054 120.540 120.400 0.144 0.000 2.480 184 K HA 0.569 4.889 4.320 0.000 0.000 0.258 184 K C -0.289 176.315 176.600 0.008 0.000 0.990 184 K CA -0.684 55.677 56.287 0.124 0.000 0.857 184 K CB 1.687 34.229 32.500 0.070 0.000 1.384 184 K HN -0.007 nan 8.250 nan 0.000 0.446 185 I N 2.617 123.155 120.570 -0.055 0.000 2.315 185 I HA 0.181 4.351 4.170 0.000 0.000 0.291 185 I C -0.774 175.243 176.117 -0.167 0.000 1.006 185 I CA -0.835 60.347 61.300 -0.197 0.000 1.265 185 I CB 0.943 38.702 38.000 -0.402 0.000 1.387 185 I HN 0.255 nan 8.210 nan 0.000 0.475 186 L N 8.569 129.701 121.223 -0.152 0.000 2.282 186 L HA 0.458 4.798 4.340 0.000 0.000 0.288 186 L C -0.400 176.371 176.870 -0.166 0.000 1.033 186 L CA -0.268 54.490 54.840 -0.136 0.000 0.807 186 L CB 1.525 43.529 42.059 -0.092 0.000 1.209 186 L HN 0.263 nan 8.230 nan 0.000 0.423 187 V N 6.306 126.106 119.914 -0.191 0.000 2.530 187 V HA 0.333 4.453 4.120 0.000 0.000 0.282 187 V C 0.755 176.791 176.094 -0.097 0.000 1.048 187 V CA -0.393 61.785 62.300 -0.202 0.000 0.997 187 V CB 1.000 32.660 31.823 -0.272 0.000 0.987 187 V HN 0.777 nan 8.190 nan 0.000 0.477 188 K N 2.765 123.144 120.400 -0.034 0.000 2.402 188 K HA 0.373 4.693 4.320 0.000 0.000 0.204 188 K C 0.011 176.628 176.600 0.029 0.000 1.056 188 K CA 0.099 56.382 56.287 -0.007 0.000 1.069 188 K CB 1.214 33.713 32.500 -0.002 0.000 0.888 188 K HN 0.694 nan 8.250 nan 0.000 0.546 189 E N 0.963 121.212 120.200 0.081 0.000 2.287 189 E HA 0.182 4.532 4.350 0.000 0.000 0.274 189 E C -1.227 175.466 176.600 0.154 0.000 0.896 189 E CA -0.252 56.207 56.400 0.099 0.000 0.788 189 E CB 1.924 31.685 29.700 0.101 0.000 1.244 189 E HN -0.145 nan 8.360 nan 0.000 0.408 190 T N 1.558 116.160 114.554 0.081 0.000 2.940 190 T HA 0.466 4.816 4.350 0.000 0.000 0.309 190 T C 0.327 175.066 174.700 0.064 0.000 1.056 190 T CA 0.459 62.604 62.100 0.074 0.000 1.137 190 T CB 0.821 69.697 68.868 0.014 0.000 0.976 190 T HN 0.717 nan 8.240 nan 0.000 0.547 191 G N 1.154 109.994 108.800 0.067 0.000 2.317 191 G HA2 0.369 4.329 3.960 0.000 0.000 0.293 191 G HA3 0.369 4.329 3.960 0.000 0.000 0.293 191 G C -2.240 172.557 174.900 -0.172 0.000 1.287 191 G CA -0.988 44.036 45.100 -0.127 0.000 0.850 191 G HN 0.484 nan 8.290 nan 0.000 0.515 192 Y N -0.118 120.116 120.300 -0.111 0.000 2.326 192 Y HA 0.728 5.278 4.550 0.000 0.000 0.337 192 Y C -0.101 175.700 175.900 -0.165 0.000 1.023 192 Y CA -0.253 57.849 58.100 0.004 0.000 1.143 192 Y CB 1.274 39.742 38.460 0.014 0.000 1.183 192 Y HN 0.368 nan 8.280 nan 0.000 0.485 193 F N 2.829 122.930 119.950 0.253 0.000 2.561 193 F HA 0.425 4.952 4.527 0.000 0.000 0.321 193 F C -0.836 175.136 175.800 0.287 0.000 1.065 193 F CA -1.477 56.653 58.000 0.216 0.000 0.934 193 F CB 1.323 40.391 39.000 0.114 0.000 1.215 193 F HN 0.260 nan 8.300 nan 0.000 0.471 194 F N 4.106 124.249 119.950 0.322 0.000 2.332 194 F HA 0.660 5.187 4.527 0.000 0.000 0.368 194 F C -0.882 175.084 175.800 0.277 0.000 1.110 194 F CA -1.021 57.129 58.000 0.249 0.000 1.087 194 F CB 0.180 39.292 39.000 0.186 0.000 1.235 194 F HN 0.237 nan 8.300 nan 0.000 0.470 195 I N 7.521 127.930 120.570 -0.267 0.000 2.437 195 I HA 0.377 4.547 4.170 0.000 0.000 0.298 195 I C -1.067 174.757 176.117 -0.489 0.000 0.984 195 I CA -1.056 60.086 61.300 -0.264 0.000 1.214 195 I CB 1.406 39.403 38.000 -0.005 0.000 1.365 195 I HN 0.599 nan 8.210 nan 0.000 0.469 196 Y N 2.650 122.716 120.300 -0.390 0.000 2.562 196 Y HA 0.916 5.466 4.550 0.000 0.000 0.345 196 Y C -0.521 175.300 175.900 -0.132 0.000 1.045 196 Y CA -1.201 56.656 58.100 -0.405 0.000 1.028 196 Y CB 1.822 40.093 38.460 -0.314 0.000 1.297 196 Y HN 0.627 nan 8.280 nan 0.000 0.463 197 G N 1.734 110.404 108.800 -0.215 0.000 2.755 197 G HA2 0.487 4.448 3.960 0.000 0.000 0.297 197 G HA3 0.487 4.448 3.960 0.000 0.000 0.297 197 G C -2.580 172.117 174.900 -0.338 0.000 1.441 197 G CA -0.951 44.038 45.100 -0.185 0.000 0.964 197 G HN 0.891 nan 8.290 nan 0.000 0.540 198 Q N 0.755 120.224 119.800 -0.552 0.000 2.359 198 Q HA 0.740 5.080 4.340 0.000 0.000 0.274 198 Q C -1.769 173.938 176.000 -0.487 0.000 1.074 198 Q CA -0.731 54.796 55.803 -0.459 0.000 0.810 198 Q CB 2.938 31.366 28.738 -0.517 0.000 1.342 198 Q HN 0.484 nan 8.270 nan 0.000 0.427 199 V N 3.303 123.043 119.914 -0.290 0.000 2.789 199 V HA 0.454 4.574 4.120 0.000 0.000 0.311 199 V C -1.220 174.667 176.094 -0.345 0.000 1.073 199 V CA -0.911 61.150 62.300 -0.397 0.000 0.921 199 V CB 1.882 33.337 31.823 -0.613 0.000 1.009 199 V HN 0.773 nan 8.190 nan 0.000 0.426 200 L N 4.816 125.823 121.223 -0.359 0.000 2.262 200 L HA 0.581 4.922 4.340 0.000 0.000 0.288 200 L C -1.093 175.576 176.870 -0.336 0.000 1.035 200 L CA -0.060 54.655 54.840 -0.209 0.000 0.820 200 L CB 0.394 42.406 42.059 -0.077 0.000 1.204 200 L HN 0.540 nan 8.230 nan 0.000 0.424 201 Y N 2.530 122.836 120.300 0.009 0.000 2.308 201 Y HA 0.437 4.987 4.550 0.000 0.000 0.329 201 Y C 1.342 177.242 175.900 -0.001 0.000 1.111 201 Y CA -0.004 58.094 58.100 -0.002 0.000 1.179 201 Y CB 1.513 39.969 38.460 -0.005 0.000 1.201 201 Y HN 0.673 nan 8.280 nan 0.000 0.483 202 T N -2.354 112.269 114.554 0.116 0.000 3.288 202 T HA 0.128 4.478 4.350 0.000 0.000 0.293 202 T C -0.401 174.342 174.700 0.072 0.000 1.008 202 T CA -0.560 61.583 62.100 0.072 0.000 0.929 202 T CB -0.159 68.728 68.868 0.031 0.000 1.152 202 T HN 0.518 nan 8.240 nan 0.000 0.517 203 D N 1.236 121.699 120.400 0.105 0.000 2.255 203 D HA 0.316 4.956 4.640 0.000 0.000 0.249 203 D C 0.722 177.050 176.300 0.047 0.000 1.078 203 D CA -0.392 53.652 54.000 0.074 0.000 0.896 203 D CB 2.024 42.878 40.800 0.090 0.000 1.194 203 D HN 0.030 nan 8.370 nan 0.000 0.429 204 K N 0.629 121.051 120.400 0.037 0.000 2.365 204 K HA 0.046 4.366 4.320 0.000 0.000 0.197 204 K C 0.348 176.971 176.600 0.039 0.000 1.042 204 K CA 0.248 56.556 56.287 0.034 0.000 0.987 204 K CB -0.037 32.482 32.500 0.031 0.000 0.779 204 K HN 0.351 nan 8.250 nan 0.000 0.484 205 T N 1.030 115.606 114.554 0.036 0.000 2.934 205 T HA -0.133 4.217 4.350 0.000 0.000 0.321 205 T C 0.931 175.667 174.700 0.060 0.000 1.080 205 T CA 0.618 62.757 62.100 0.064 0.000 1.132 205 T CB 0.153 69.038 68.868 0.028 0.000 1.039 205 T HN 0.404 nan 8.240 nan 0.000 0.543 206 Y N 1.360 121.638 120.300 -0.037 0.000 2.298 206 Y HA 0.174 4.724 4.550 0.000 0.000 0.287 206 Y C 0.643 176.510 175.900 -0.055 0.000 1.164 206 Y CA 0.500 58.577 58.100 -0.039 0.000 1.229 206 Y CB 0.085 38.524 38.460 -0.035 0.000 0.977 206 Y HN 0.600 nan 8.280 nan 0.000 0.538 207 A N 1.457 123.738 122.820 -0.899 0.000 2.437 207 A HA 0.644 4.964 4.320 0.000 0.000 0.293 207 A C -0.923 176.329 177.584 -0.554 0.000 1.038 207 A CA -0.924 50.627 52.037 -0.810 0.000 0.708 207 A CB 1.050 19.339 19.000 -1.184 0.000 1.251 207 A HN 0.203 nan 8.150 nan 0.000 0.409 208 M N 0.955 120.257 119.600 -0.497 0.000 2.777 208 M HA 0.896 5.376 4.480 0.000 0.000 0.307 208 M C 0.516 176.338 176.300 -0.797 0.000 1.228 208 M CA -0.094 54.808 55.300 -0.663 0.000 0.871 208 M CB 1.654 33.747 32.600 -0.845 0.000 1.721 208 M HN 1.602 nan 8.290 nan 0.000 0.487 209 G N 0.112 108.334 108.800 -0.964 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 -1.998 172.840 174.900 -0.103 0.000 1.335 209 G CA -0.781 43.997 45.100 -0.537 0.000 0.875 209 G HN 1.093 nan 8.290 nan 0.000 0.579 210 H N -2.101 116.970 119.070 0.001 0.000 2.960 210 H HA 0.839 5.395 4.556 0.000 0.000 0.338 210 H C -0.961 174.346 175.328 -0.035 0.000 1.261 210 H CA -1.302 54.749 56.048 0.004 0.000 1.136 210 H CB 1.569 31.354 29.762 0.037 0.000 1.875 210 H HN 0.560 nan 8.280 nan 0.000 0.550 211 L N 1.419 122.680 121.223 0.062 0.000 2.362 211 L HA 0.476 4.816 4.340 0.000 0.000 0.275 211 L C -0.749 176.127 176.870 0.011 0.000 0.998 211 L CA -0.851 53.994 54.840 0.008 0.000 0.820 211 L CB 2.111 44.157 42.059 -0.022 0.000 1.270 211 L HN 0.527 nan 8.230 nan 0.000 0.415 212 I N 3.225 123.826 120.570 0.052 0.000 2.306 212 I HA 0.254 4.424 4.170 0.000 0.000 0.288 212 I C -0.123 176.006 176.117 0.020 0.000 1.036 212 I CA -0.139 61.192 61.300 0.051 0.000 1.221 212 I CB 0.983 39.122 38.000 0.231 0.000 1.385 212 I HN 0.652 nan 8.210 nan 0.000 0.472 213 Q N 5.918 125.712 119.800 -0.009 0.000 2.248 213 Q HA 0.599 4.939 4.340 0.000 0.000 0.263 213 Q C -0.419 175.575 176.000 -0.010 0.000 1.007 213 Q CA -0.980 54.805 55.803 -0.030 0.000 0.877 213 Q CB 2.716 31.426 28.738 -0.047 0.000 1.315 213 Q HN 0.479 nan 8.270 nan 0.000 0.454 214 R N 1.039 121.515 120.500 -0.039 0.000 2.480 214 R HA 0.318 4.658 4.340 0.000 0.000 0.306 214 R C -1.203 175.072 176.300 -0.041 0.000 0.958 214 R CA -0.569 55.505 56.100 -0.043 0.000 0.861 214 R CB 0.949 31.212 30.300 -0.062 0.000 1.171 214 R HN 0.487 nan 8.270 nan 0.000 0.445 215 K N 4.378 124.752 120.400 -0.042 0.000 2.300 215 K HA 0.204 4.524 4.320 0.000 0.000 0.264 215 K C -0.621 175.947 176.600 -0.053 0.000 1.083 215 K CA -0.487 55.775 56.287 -0.042 0.000 0.958 215 K CB 1.430 33.907 32.500 -0.039 0.000 1.318 215 K HN 0.394 nan 8.250 nan 0.000 0.448 216 K N 1.165 121.539 120.400 -0.043 0.000 2.489 216 K HA -0.057 4.263 4.320 0.000 0.000 0.278 216 K C 1.030 177.595 176.600 -0.058 0.000 1.000 216 K CA -0.191 56.069 56.287 -0.045 0.000 1.012 216 K CB 1.011 33.507 32.500 -0.006 0.000 0.903 216 K HN 0.249 nan 8.250 nan 0.000 0.485 217 V N 3.654 123.505 119.914 -0.105 0.000 2.878 217 V HA -0.066 4.054 4.120 0.000 0.000 0.250 217 V C 0.111 176.202 176.094 -0.004 0.000 1.075 217 V CA 0.969 63.203 62.300 -0.111 0.000 1.096 217 V CB -0.174 31.514 31.823 -0.224 0.000 0.724 217 V HN 0.652 nan 8.190 nan 0.000 0.467 218 H N -0.520 118.496 119.070 -0.090 0.000 2.504 218 H HA 0.623 5.179 4.556 0.000 0.000 0.322 218 H C -0.990 174.209 175.328 -0.216 0.000 1.055 218 H CA -0.774 55.167 56.048 -0.179 0.000 1.231 218 H CB 1.698 31.414 29.762 -0.076 0.000 1.417 218 H HN 0.168 nan 8.280 nan 0.000 0.472 219 V N 4.848 124.588 119.914 -0.289 0.000 2.638 219 V HA 0.308 4.428 4.120 0.000 0.000 0.306 219 V C -0.851 174.958 176.094 -0.475 0.000 1.052 219 V CA -0.827 61.338 62.300 -0.226 0.000 0.885 219 V CB 1.459 33.218 31.823 -0.107 0.000 0.999 219 V HN 0.546 nan 8.190 nan 0.000 0.424 220 F N 1.852 121.808 119.950 0.011 0.000 2.532 220 F HA 0.783 5.310 4.527 0.000 0.000 0.321 220 F C 1.179 176.979 175.800 0.000 0.000 1.089 220 F CA 0.414 58.413 58.000 -0.002 0.000 0.926 220 F CB 1.835 40.832 39.000 -0.005 0.000 1.168 220 F HN 0.844 nan 8.300 nan 0.000 0.459 221 G N 2.302 111.204 108.800 0.169 0.000 2.684 221 G HA2 -0.394 3.566 3.960 0.000 0.000 0.332 221 G HA3 -0.394 3.566 3.960 0.000 0.000 0.332 221 G C 0.559 175.498 174.900 0.065 0.000 1.306 221 G CA 0.797 45.956 45.100 0.099 0.000 1.002 221 G HN 0.895 nan 8.290 nan 0.000 0.545 222 D N 1.626 122.060 120.400 0.058 0.000 2.352 222 D HA 0.161 4.801 4.640 0.000 0.000 0.236 222 D C 0.716 177.043 176.300 0.044 0.000 1.148 222 D CA 0.483 54.507 54.000 0.041 0.000 0.844 222 D CB -0.308 40.511 40.800 0.031 0.000 0.933 222 D HN 0.673 nan 8.370 nan 0.000 0.507 223 E N 0.190 120.429 120.200 0.064 0.000 2.418 223 E HA 0.179 4.529 4.350 0.000 0.000 0.261 223 E C -0.093 176.530 176.600 0.038 0.000 1.070 223 E CA -0.216 56.223 56.400 0.065 0.000 0.931 223 E CB 1.084 30.848 29.700 0.106 0.000 0.954 223 E HN 0.268 nan 8.360 nan 0.000 0.439 224 L N 2.068 123.309 121.223 0.030 0.000 2.292 224 L HA 0.066 4.406 4.340 0.000 0.000 0.284 224 L C 1.463 178.339 176.870 0.011 0.000 1.065 224 L CA -0.192 54.658 54.840 0.017 0.000 0.806 224 L CB 1.414 43.481 42.059 0.013 0.000 1.175 224 L HN 0.617 nan 8.230 nan 0.000 0.431 225 S N 2.737 118.438 115.700 0.001 0.000 2.453 225 S HA -0.021 4.449 4.470 0.000 0.000 0.231 225 S C 0.321 174.912 174.600 -0.014 0.000 1.005 225 S CA 0.172 58.368 58.200 -0.008 0.000 0.949 225 S CB -0.064 63.126 63.200 -0.016 0.000 0.774 225 S HN 0.395 nan 8.310 nan 0.000 0.510 226 L N 2.225 123.441 121.223 -0.013 0.000 2.298 226 L HA 0.632 4.972 4.340 0.000 0.000 0.284 226 L C -1.133 175.723 176.870 -0.024 0.000 1.013 226 L CA -0.556 54.272 54.840 -0.021 0.000 0.824 226 L CB 1.767 43.812 42.059 -0.022 0.000 1.221 226 L HN 0.020 nan 8.230 nan 0.000 0.418 227 V N 3.411 123.304 119.914 -0.036 0.000 2.555 227 V HA 0.482 4.602 4.120 0.000 0.000 0.302 227 V C -0.015 176.035 176.094 -0.073 0.000 1.038 227 V CA -0.611 61.660 62.300 -0.049 0.000 0.887 227 V CB 2.120 33.911 31.823 -0.053 0.000 0.991 227 V HN 0.759 nan 8.190 nan 0.000 0.434 228 T N 6.190 120.697 114.554 -0.079 0.000 2.727 228 T HA 0.385 4.735 4.350 0.000 0.000 0.298 228 T C 1.201 175.787 174.700 -0.190 0.000 0.942 228 T CA -0.178 61.862 62.100 -0.099 0.000 0.997 228 T CB 0.708 69.539 68.868 -0.062 0.000 0.917 228 T HN 0.418 nan 8.240 nan 0.000 0.487 229 L N 2.356 123.398 121.223 -0.302 0.000 2.049 229 L HA 0.253 4.593 4.340 0.000 0.000 0.203 229 L C -0.102 176.168 176.870 -1.001 0.000 1.074 229 L CA 1.179 55.582 54.840 -0.729 0.000 0.749 229 L CB 0.015 41.535 42.059 -0.899 0.000 0.907 229 L HN 0.528 nan 8.230 nan 0.000 0.439 230 F N -1.048 118.894 119.950 -0.013 0.000 2.601 230 F HA 0.504 5.031 4.527 0.000 0.000 0.309 230 F C -0.234 175.532 175.800 -0.056 0.000 1.089 230 F CA -1.023 56.961 58.000 -0.026 0.000 0.940 230 F CB 1.481 40.464 39.000 -0.028 0.000 1.273 230 F HN -0.143 nan 8.300 nan 0.000 0.450 231 R N 0.938 121.499 120.500 0.100 0.000 2.574 231 R HA 0.799 5.139 4.340 0.000 0.000 0.288 231 R C -1.992 174.239 176.300 -0.114 0.000 1.004 231 R CA -0.509 55.564 56.100 -0.044 0.000 0.895 231 R CB 1.401 31.669 30.300 -0.053 0.000 1.191 231 R HN 0.803 nan 8.270 nan 0.000 0.444 232 c N 4.797 123.210 118.600 -0.311 0.000 2.358 232 c HA 0.790 5.360 4.570 0.000 0.000 0.342 232 c C -0.091 173.822 174.090 -0.295 0.000 1.234 232 c CA -0.506 55.636 56.329 -0.311 0.000 1.969 232 c CB 0.337 42.535 42.510 -0.519 0.000 2.346 232 c HN 0.912 nan 8.230 nan 0.000 0.525 233 I N 5.035 125.490 120.570 -0.192 0.000 2.680 233 I HA 0.409 4.579 4.170 0.000 0.000 0.291 233 I C -1.755 174.259 176.117 -0.172 0.000 1.244 233 I CA -0.152 61.018 61.300 -0.217 0.000 1.042 233 I CB 1.779 39.664 38.000 -0.192 0.000 1.277 233 I HN 0.574 nan 8.210 nan 0.000 0.423 234 Q N 5.570 125.235 119.800 -0.224 0.000 2.347 234 Q HA 0.441 4.781 4.340 0.000 0.000 0.271 234 Q C -1.288 174.595 176.000 -0.195 0.000 1.064 234 Q CA -0.867 54.842 55.803 -0.157 0.000 0.800 234 Q CB 2.658 31.343 28.738 -0.089 0.000 1.304 234 Q HN 0.610 nan 8.270 nan 0.000 0.438 235 N N 2.293 120.913 118.700 -0.134 0.000 2.520 235 N HA 0.287 5.027 4.740 0.000 0.000 0.273 235 N C -0.307 175.154 175.510 -0.081 0.000 1.155 235 N CA 0.197 53.171 53.050 -0.127 0.000 0.967 235 N CB 0.718 39.170 38.487 -0.058 0.000 1.092 235 N HN 0.391 nan 8.380 nan 0.000 0.457 236 M N 2.386 121.940 119.600 -0.076 0.000 2.578 236 M HA 0.510 4.991 4.480 0.000 0.000 0.321 236 M C -1.971 174.332 176.300 0.006 0.000 1.182 236 M CA -1.959 53.324 55.300 -0.028 0.000 0.965 236 M CB 1.045 33.626 32.600 -0.032 0.000 1.694 236 M HN 0.301 nan 8.290 nan 0.000 0.461 237 P HA 0.379 nan 4.420 nan 0.000 0.284 237 P C -0.442 176.875 177.300 0.027 0.000 1.292 237 P CA -0.257 62.857 63.100 0.023 0.000 0.800 237 P CB 1.360 33.073 31.700 0.022 0.000 1.188 238 E N -1.187 119.029 120.200 0.026 0.000 2.472 238 E HA 0.076 4.426 4.350 0.000 0.000 0.196 238 E C -0.163 176.450 176.600 0.022 0.000 1.033 238 E CA 0.431 56.846 56.400 0.025 0.000 0.886 238 E CB 0.247 29.961 29.700 0.023 0.000 0.944 238 E HN 0.514 nan 8.360 nan 0.000 0.492 239 T N -1.073 113.493 114.554 0.021 0.000 2.881 239 T HA 0.460 4.810 4.350 0.000 0.000 0.291 239 T C 0.061 174.773 174.700 0.021 0.000 0.990 239 T CA -0.827 61.285 62.100 0.019 0.000 0.976 239 T CB 1.151 70.029 68.868 0.016 0.000 0.970 239 T HN 0.099 nan 8.240 nan 0.000 0.438 240 L N 0.645 121.881 121.223 0.021 0.000 3.573 240 L HA -0.095 4.245 4.340 0.000 0.000 0.578 240 L C -2.444 174.444 176.870 0.028 0.000 1.299 240 L CA -0.601 54.253 54.840 0.023 0.000 0.914 240 L CB -1.494 40.578 42.059 0.021 0.000 1.563 240 L HN 0.518 nan 8.230 nan 0.000 0.860 241 P HA 0.230 nan 4.420 nan 0.000 0.271 241 P C -0.439 176.891 177.300 0.050 0.000 1.226 241 P CA 0.151 63.276 63.100 0.042 0.000 0.765 241 P CB 0.589 32.317 31.700 0.046 0.000 0.835 242 N N 2.247 120.979 118.700 0.055 0.000 2.751 242 N HA 0.213 4.953 4.740 0.000 0.000 0.234 242 N C -1.343 174.210 175.510 0.072 0.000 1.403 242 N CA -0.475 52.610 53.050 0.059 0.000 0.747 242 N CB 0.250 38.763 38.487 0.044 0.000 1.326 242 N HN 0.191 nan 8.380 nan 0.000 0.532 243 N N 0.491 119.255 118.700 0.106 0.000 2.354 243 N HA 0.367 5.107 4.740 0.000 0.000 0.287 243 N C -0.645 174.971 175.510 0.177 0.000 1.016 243 N CA -0.372 52.751 53.050 0.121 0.000 0.871 243 N CB 1.724 40.273 38.487 0.104 0.000 1.299 243 N HN 0.418 nan 8.380 nan 0.000 0.482 244 S N 0.288 116.073 115.700 0.142 0.000 2.672 244 S HA 0.608 5.078 4.470 0.000 0.000 0.276 244 S C -0.213 174.512 174.600 0.208 0.000 1.207 244 S CA -0.560 57.728 58.200 0.148 0.000 1.002 244 S CB 1.464 64.731 63.200 0.112 0.000 0.998 244 S HN 0.554 nan 8.310 nan 0.000 0.542 245 c N 2.232 120.984 118.600 0.253 0.000 2.505 245 c HA 0.659 5.229 4.570 0.000 0.000 0.342 245 c C -1.486 172.800 174.090 0.327 0.000 1.121 245 c CA -0.571 55.931 56.329 0.288 0.000 1.306 245 c CB -0.041 42.693 42.510 0.374 0.000 1.897 245 c HN 0.909 nan 8.230 nan 0.000 0.446 246 Y N 3.673 124.050 120.300 0.130 0.000 2.429 246 Y HA 0.776 5.326 4.550 0.000 0.000 0.342 246 Y C -0.165 175.791 175.900 0.095 0.000 1.004 246 Y CA -0.068 58.105 58.100 0.122 0.000 1.075 246 Y CB 1.775 40.306 38.460 0.119 0.000 1.214 246 Y HN 0.627 nan 8.280 nan 0.000 0.455 247 S N 3.521 119.054 115.700 -0.278 0.000 2.535 247 S HA 0.903 5.373 4.470 0.000 0.000 0.272 247 S C -1.836 172.464 174.600 -0.500 0.000 1.149 247 S CA 0.028 58.121 58.200 -0.180 0.000 0.888 247 S CB 0.798 63.952 63.200 -0.077 0.000 1.110 247 S HN 1.285 nan 8.310 nan 0.000 0.463 248 A N 2.178 124.736 122.820 -0.437 0.000 2.604 248 A HA 0.983 5.303 4.320 0.000 0.000 0.295 248 A C -0.129 176.927 177.584 -0.881 0.000 1.067 248 A CA -0.126 51.483 52.037 -0.714 0.000 0.683 248 A CB 1.149 19.868 19.000 -0.468 0.000 1.281 248 A HN 1.597 nan 8.150 nan 0.000 0.407 249 G N -0.461 107.559 108.800 -1.299 0.000 2.606 249 G HA2 0.589 4.549 3.960 0.000 0.000 0.300 249 G HA3 0.589 4.549 3.960 0.000 0.000 0.300 249 G C -1.530 173.348 174.900 -0.037 0.000 1.360 249 G CA -0.586 44.115 45.100 -0.664 0.000 0.783 249 G HN 0.780 nan 8.290 nan 0.000 0.484 250 I N 0.640 121.432 120.570 0.371 0.000 2.460 250 I HA 0.675 4.845 4.170 0.000 0.000 0.298 250 I C 0.342 176.740 176.117 0.467 0.000 0.989 250 I CA -0.697 60.860 61.300 0.428 0.000 1.173 250 I CB 1.885 40.092 38.000 0.346 0.000 1.338 250 I HN 0.733 nan 8.210 nan 0.000 0.456 251 A N 4.724 127.802 122.820 0.431 0.000 2.572 251 A HA 0.673 4.993 4.320 0.000 0.000 0.295 251 A C -1.161 176.636 177.584 0.355 0.000 1.072 251 A CA -0.764 51.471 52.037 0.329 0.000 0.691 251 A CB 1.821 20.946 19.000 0.208 0.000 1.291 251 A HN 0.605 nan 8.150 nan 0.000 0.404 252 K N 1.525 122.073 120.400 0.246 0.000 2.248 252 K HA 0.674 4.994 4.320 0.000 0.000 0.281 252 K C -1.389 175.239 176.600 0.047 0.000 1.054 252 K CA 0.090 56.413 56.287 0.060 0.000 0.903 252 K CB 0.180 32.635 32.500 -0.075 0.000 1.077 252 K HN 0.557 nan 8.250 nan 0.000 0.474 253 L N 2.902 124.181 121.223 0.092 0.000 2.346 253 L HA 0.506 4.846 4.340 0.000 0.000 0.274 253 L C -0.320 176.551 176.870 0.002 0.000 1.007 253 L CA -1.187 53.654 54.840 0.003 0.000 0.818 253 L CB 2.002 43.956 42.059 -0.174 0.000 1.284 253 L HN 0.656 nan 8.230 nan 0.000 0.424 254 E N 1.249 121.411 120.200 -0.063 0.000 2.214 254 E HA 0.133 4.483 4.350 0.000 0.000 0.274 254 E C -0.631 175.901 176.600 -0.113 0.000 0.977 254 E CA -0.566 55.786 56.400 -0.080 0.000 0.827 254 E CB 1.400 31.023 29.700 -0.127 0.000 1.130 254 E HN 0.444 nan 8.360 nan 0.000 0.394 255 E N 2.291 122.440 120.200 -0.084 0.000 2.614 255 E HA 0.074 4.424 4.350 0.000 0.000 0.245 255 E C 0.238 176.753 176.600 -0.140 0.000 1.039 255 E CA 1.145 57.497 56.400 -0.080 0.000 0.948 255 E CB -0.339 29.337 29.700 -0.039 0.000 0.937 255 E HN 0.786 nan 8.360 nan 0.000 0.498 256 G N 4.265 112.986 108.800 -0.130 0.000 2.336 256 G HA2 -0.179 3.781 3.960 0.000 0.000 0.194 256 G HA3 -0.179 3.781 3.960 0.000 0.000 0.194 256 G C -0.132 174.684 174.900 -0.140 0.000 0.999 256 G CA -0.101 44.918 45.100 -0.136 0.000 0.669 256 G HN 0.603 nan 8.290 nan 0.000 0.482 257 D N 1.359 121.665 120.400 -0.156 0.000 2.357 257 D HA 0.521 5.161 4.640 0.000 0.000 0.242 257 D C 0.467 176.687 176.300 -0.133 0.000 1.153 257 D CA 0.447 54.363 54.000 -0.140 0.000 0.918 257 D CB 0.827 41.539 40.800 -0.146 0.000 1.181 257 D HN 0.535 nan 8.370 nan 0.000 0.435 258 E N 0.201 120.339 120.200 -0.104 0.000 2.266 258 E HA 0.471 4.821 4.350 0.000 0.000 0.268 258 E C -0.652 175.914 176.600 -0.058 0.000 0.879 258 E CA -0.687 55.661 56.400 -0.086 0.000 0.762 258 E CB 2.093 31.760 29.700 -0.055 0.000 1.199 258 E HN 0.180 nan 8.360 nan 0.000 0.422 259 L N 2.748 123.944 121.223 -0.044 0.000 2.317 259 L HA 0.436 4.777 4.340 0.000 0.000 0.281 259 L C -0.297 176.695 176.870 0.202 0.000 1.024 259 L CA -0.628 54.244 54.840 0.053 0.000 0.810 259 L CB 1.371 43.431 42.059 0.002 0.000 1.240 259 L HN 0.559 nan 8.230 nan 0.000 0.427 260 Q N 3.137 123.062 119.800 0.208 0.000 2.379 260 Q HA 0.628 4.968 4.340 0.000 0.000 0.278 260 Q C -1.562 174.394 176.000 -0.074 0.000 1.068 260 Q CA -0.877 55.037 55.803 0.185 0.000 0.816 260 Q CB 2.989 31.844 28.738 0.196 0.000 1.387 260 Q HN 0.599 nan 8.270 nan 0.000 0.413 261 L N 1.912 122.964 121.223 -0.286 0.000 2.280 261 L HA 0.873 5.213 4.340 0.000 0.000 0.287 261 L C -1.350 175.365 176.870 -0.258 0.000 1.023 261 L CA -0.510 54.062 54.840 -0.446 0.000 0.819 261 L CB 1.198 42.736 42.059 -0.868 0.000 1.212 261 L HN 0.920 nan 8.230 nan 0.000 0.420 262 A N 6.309 128.940 122.820 -0.315 0.000 2.342 262 A HA 0.704 5.024 4.320 0.000 0.000 0.323 262 A C -0.766 176.662 177.584 -0.261 0.000 1.125 262 A CA -0.583 51.091 52.037 -0.604 0.000 0.785 262 A CB 1.074 19.595 19.000 -0.799 0.000 1.221 262 A HN 0.714 nan 8.150 nan 0.000 0.463 263 I N 4.019 124.443 120.570 -0.244 0.000 2.306 263 I HA 0.273 4.443 4.170 0.000 0.000 0.288 263 I C -1.914 174.235 176.117 0.055 0.000 1.036 263 I CA -1.937 59.361 61.300 -0.003 0.000 1.221 263 I CB 1.884 39.913 38.000 0.048 0.000 1.385 263 I HN 0.440 nan 8.210 nan 0.000 0.472 264 P HA 0.130 nan 4.420 nan 0.000 0.235 264 P C -0.618 176.599 177.300 -0.138 0.000 1.765 264 P CA 0.095 63.168 63.100 -0.044 0.000 1.034 264 P CB -0.080 31.621 31.700 0.001 0.000 1.984 265 R N 0.818 121.260 120.500 -0.097 0.000 2.561 265 R HA 0.277 4.617 4.340 0.000 0.000 0.266 265 R C -0.445 175.829 176.300 -0.043 0.000 1.091 265 R CA -0.745 55.312 56.100 -0.071 0.000 0.927 265 R CB 1.756 32.034 30.300 -0.036 0.000 1.240 265 R HN 0.247 nan 8.270 nan 0.000 0.449 266 E N 2.166 122.342 120.200 -0.041 0.000 2.344 266 E HA 0.002 4.352 4.350 0.000 0.000 0.270 266 E C -0.050 176.553 176.600 0.005 0.000 1.021 266 E CA -0.066 56.326 56.400 -0.013 0.000 0.887 266 E CB 0.437 30.126 29.700 -0.017 0.000 0.997 266 E HN 0.389 nan 8.360 nan 0.000 0.429 267 N N 1.578 120.289 118.700 0.017 0.000 2.667 267 N HA -0.218 4.522 4.740 0.000 0.000 0.263 267 N C -1.165 174.355 175.510 0.017 0.000 1.038 267 N CA 0.543 53.603 53.050 0.016 0.000 0.749 267 N CB -0.561 37.933 38.487 0.012 0.000 0.892 267 N HN 0.557 nan 8.380 nan 0.000 0.546 268 A N 1.451 124.285 122.820 0.022 0.000 2.498 268 A HA 0.139 4.459 4.320 0.000 0.000 0.239 268 A C 0.674 178.277 177.584 0.032 0.000 1.068 268 A CA 0.212 52.275 52.037 0.043 0.000 0.766 268 A CB 0.399 19.442 19.000 0.072 0.000 1.003 268 A HN 0.344 nan 8.150 nan 0.000 0.497 269 Q N 1.679 121.511 119.800 0.053 0.000 2.456 269 Q HA 0.414 4.754 4.340 0.000 0.000 0.234 269 Q C -0.176 175.838 176.000 0.023 0.000 1.061 269 Q CA 0.182 56.004 55.803 0.031 0.000 0.896 269 Q CB 0.374 29.134 28.738 0.038 0.000 1.233 269 Q HN 0.724 nan 8.270 nan 0.000 0.506 270 I N -2.385 118.158 120.570 -0.046 0.000 3.170 270 I HA 0.691 4.861 4.170 0.000 0.000 0.312 270 I C -0.113 175.938 176.117 -0.111 0.000 1.085 270 I CA -1.145 60.074 61.300 -0.134 0.000 0.999 270 I CB 2.135 39.979 38.000 -0.260 0.000 1.233 270 I HN 0.118 nan 8.210 nan 0.000 0.467 271 S N 1.357 116.978 115.700 -0.132 0.000 2.525 271 S HA 0.574 5.044 4.470 0.000 0.000 0.290 271 S C 0.008 174.555 174.600 -0.088 0.000 1.152 271 S CA -0.789 57.364 58.200 -0.079 0.000 1.072 271 S CB 0.917 64.087 63.200 -0.050 0.000 1.027 271 S HN 0.623 nan 8.310 nan 0.000 0.500 272 L N 3.225 124.414 121.223 -0.058 0.000 2.928 272 L HA 0.359 4.699 4.340 0.000 0.000 0.246 272 L C -0.359 176.514 176.870 0.005 0.000 1.239 272 L CA -0.263 54.545 54.840 -0.054 0.000 1.035 272 L CB 0.014 42.032 42.059 -0.070 0.000 1.360 272 L HN 0.524 nan 8.230 nan 0.000 0.529 273 D N 0.712 121.128 120.400 0.028 0.000 2.308 273 D HA 0.110 4.750 4.640 0.000 0.000 0.251 273 D C 1.244 177.618 176.300 0.124 0.000 1.127 273 D CA 0.105 54.144 54.000 0.065 0.000 0.876 273 D CB 2.270 43.106 40.800 0.060 0.000 1.176 273 D HN 0.171 nan 8.370 nan 0.000 0.446 274 G N 1.729 110.614 108.800 0.142 0.000 2.586 274 G HA2 -0.210 3.750 3.960 0.000 0.000 0.215 274 G HA3 -0.210 3.750 3.960 0.000 0.000 0.215 274 G C 0.819 175.870 174.900 0.253 0.000 1.128 274 G CA 0.287 45.513 45.100 0.210 0.000 0.774 274 G HN 0.499 nan 8.290 nan 0.000 0.543 275 D N -0.806 119.719 120.400 0.209 0.000 2.369 275 D HA 0.092 4.732 4.640 0.000 0.000 0.211 275 D C 1.428 177.931 176.300 0.337 0.000 1.077 275 D CA -0.092 54.033 54.000 0.209 0.000 0.842 275 D CB 0.398 41.269 40.800 0.118 0.000 0.947 275 D HN 0.164 nan 8.370 nan 0.000 0.509 276 V N -0.593 119.524 119.914 0.338 0.000 3.497 276 V HA 0.191 4.311 4.120 0.000 0.000 0.272 276 V C -0.268 175.902 176.094 0.125 0.000 1.474 276 V CA 0.752 63.207 62.300 0.258 0.000 1.025 276 V CB 0.972 32.870 31.823 0.125 0.000 0.820 276 V HN 0.127 nan 8.190 nan 0.000 0.437 277 T N 2.956 117.615 114.554 0.175 0.000 2.963 277 T HA 0.609 4.959 4.350 0.000 0.000 0.328 277 T C -0.982 173.901 174.700 0.306 0.000 1.048 277 T CA -0.184 61.932 62.100 0.027 0.000 1.033 277 T CB 0.513 69.365 68.868 -0.026 0.000 1.010 277 T HN 0.322 nan 8.240 nan 0.000 0.469 278 F N 1.119 121.231 119.950 0.271 0.000 2.664 278 F HA 0.934 5.461 4.527 0.000 0.000 0.317 278 F C -1.745 174.052 175.800 -0.004 0.000 1.108 278 F CA -2.020 56.106 58.000 0.211 0.000 0.957 278 F CB 1.396 40.511 39.000 0.191 0.000 1.365 278 F HN 0.333 nan 8.300 nan 0.000 0.475 279 F N 0.639 120.370 119.950 -0.364 0.000 2.605 279 F HA 0.813 5.340 4.527 0.000 0.000 0.320 279 F C -0.783 174.594 175.800 -0.705 0.000 1.159 279 F CA -1.066 56.516 58.000 -0.698 0.000 0.999 279 F CB 1.794 40.053 39.000 -1.236 0.000 1.258 279 F HN 1.002 nan 8.300 nan 0.000 0.464 280 G N 2.454 110.511 108.800 -1.237 0.000 2.660 280 G HA2 0.838 4.798 3.960 0.000 0.000 0.290 280 G HA3 0.838 4.798 3.960 0.000 0.000 0.290 280 G C -2.387 171.811 174.900 -1.170 0.000 1.432 280 G CA -0.371 43.983 45.100 -1.242 0.000 0.807 280 G HN 1.163 nan 8.290 nan 0.000 0.485 281 A N -0.488 122.010 122.820 -0.536 0.000 2.475 281 A HA 0.837 5.157 4.320 0.000 0.000 0.301 281 A C -1.691 175.995 177.584 0.171 0.000 1.059 281 A CA -0.624 51.321 52.037 -0.155 0.000 0.710 281 A CB 2.086 20.938 19.000 -0.247 0.000 1.288 281 A HN 1.749 nan 8.150 nan 0.000 0.408 282 L N 0.971 122.424 121.223 0.384 0.000 2.385 282 L HA 0.632 4.972 4.340 0.000 0.000 0.273 282 L C -0.301 176.762 176.870 0.321 0.000 0.990 282 L CA -0.361 54.699 54.840 0.367 0.000 0.821 282 L CB 1.757 44.065 42.059 0.415 0.000 1.279 282 L HN 0.699 nan 8.230 nan 0.000 0.412 283 K N 5.253 125.731 120.400 0.130 0.000 2.276 283 K HA 0.489 4.809 4.320 0.000 0.000 0.285 283 K C -0.970 175.531 176.600 -0.164 0.000 1.062 283 K CA -0.469 55.638 56.287 -0.301 0.000 0.918 283 K CB 0.541 32.783 32.500 -0.429 0.000 1.055 283 K HN 0.746 nan 8.250 nan 0.000 0.477 284 L N 5.149 126.276 121.223 -0.160 0.000 2.436 284 L HA 0.214 4.554 4.340 0.000 0.000 0.265 284 L C 0.645 177.475 176.870 -0.067 0.000 1.168 284 L CA -0.640 54.169 54.840 -0.052 0.000 0.815 284 L CB 0.446 42.514 42.059 0.015 0.000 1.109 284 L HN 0.594 nan 8.230 nan 0.000 0.462 285 L N 0.000 121.201 121.223 -0.036 0.000 2.949 285 L HA 0.000 4.340 4.340 0.000 0.000 0.249 285 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 285 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502