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_6 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 3.543 118.099 114.554 0.004 0.000 2.900 143 T HA 0.490 4.840 4.350 0.000 0.000 0.295 143 T C -0.709 173.997 174.700 0.010 0.000 1.044 143 T CA -0.533 61.572 62.100 0.009 0.000 0.995 143 T CB 2.405 71.284 68.868 0.018 0.000 1.072 143 T HN 0.683 nan 8.240 nan 0.000 0.473 144 Q N 2.382 122.192 119.800 0.017 0.000 2.421 144 Q HA 0.232 4.572 4.340 0.000 0.000 0.242 144 Q C -0.699 175.334 176.000 0.055 0.000 1.024 144 Q CA -0.683 55.133 55.803 0.021 0.000 0.891 144 Q CB 0.622 29.374 28.738 0.023 0.000 1.222 144 Q HN 0.515 nan 8.270 nan 0.000 0.483 145 D N 1.734 122.164 120.400 0.050 0.000 2.357 145 D HA 0.250 4.890 4.640 0.000 0.000 0.242 145 D C -0.107 176.266 176.300 0.123 0.000 1.153 145 D CA 0.041 54.093 54.000 0.085 0.000 0.918 145 D CB 0.812 41.658 40.800 0.077 0.000 1.181 145 D HN 0.605 nan 8.370 nan 0.000 0.435 146 C N -0.093 119.285 119.300 0.130 0.000 3.289 146 C HA 0.747 5.207 4.460 0.000 0.000 0.354 146 C C -1.198 173.733 174.990 -0.099 0.000 1.201 146 C CA -1.179 57.903 59.018 0.108 0.000 1.199 146 C CB 0.029 27.902 27.740 0.223 0.000 1.511 146 C HN 0.687 nan 8.230 nan 0.000 0.506 147 L N 1.419 122.483 121.223 -0.266 0.000 2.422 147 L HA 0.809 5.149 4.340 0.000 0.000 0.264 147 L C -0.936 175.556 176.870 -0.629 0.000 0.984 147 L CA -0.076 54.434 54.840 -0.550 0.000 0.819 147 L CB 2.014 43.858 42.059 -0.358 0.000 1.330 147 L HN 1.038 nan 8.230 nan 0.000 0.410 148 Q N 3.687 123.002 119.800 -0.809 0.000 2.372 148 Q HA 0.694 5.034 4.340 0.000 0.000 0.273 148 Q C -2.107 173.695 176.000 -0.329 0.000 1.078 148 Q CA -0.725 54.789 55.803 -0.482 0.000 0.806 148 Q CB 2.423 31.022 28.738 -0.231 0.000 1.332 148 Q HN 0.731 nan 8.270 nan 0.000 0.435 149 L N 4.325 125.379 121.223 -0.281 0.000 2.370 149 L HA 0.701 5.041 4.340 0.000 0.000 0.266 149 L C -0.448 176.467 176.870 0.075 0.000 1.002 149 L CA -1.052 53.697 54.840 -0.152 0.000 0.818 149 L CB 2.005 43.824 42.059 -0.400 0.000 1.325 149 L HN 0.673 nan 8.230 nan 0.000 0.418 150 I N -0.872 119.891 120.570 0.322 0.000 2.828 150 I HA 0.819 4.989 4.170 0.000 0.000 0.302 150 I C 0.019 176.479 176.117 0.572 0.000 1.101 150 I CA -1.015 60.569 61.300 0.474 0.000 1.031 150 I CB 2.067 40.249 38.000 0.305 0.000 1.231 150 I HN 0.620 nan 8.210 nan 0.000 0.427 151 A N 2.452 125.548 122.820 0.459 0.000 2.540 151 A HA 0.103 4.423 4.320 0.000 0.000 0.239 151 A C -0.276 177.361 177.584 0.088 0.000 1.061 151 A CA 0.289 52.398 52.037 0.120 0.000 0.758 151 A CB -0.138 18.856 19.000 -0.011 0.000 0.991 151 A HN 0.804 nan 8.150 nan 0.000 0.502 152 D N 1.698 122.102 120.400 0.006 0.000 2.467 152 D HA 0.292 4.932 4.640 0.000 0.000 0.220 152 D C 1.209 177.499 176.300 -0.016 0.000 1.103 152 D CA 0.329 54.340 54.000 0.019 0.000 0.886 152 D CB 0.339 41.151 40.800 0.020 0.000 1.025 152 D HN 0.379 nan 8.370 nan 0.000 0.514 153 S N 2.658 118.359 115.700 0.001 0.000 2.537 153 S HA -0.115 4.355 4.470 0.000 0.000 0.240 153 S C 1.122 175.716 174.600 -0.009 0.000 0.981 153 S CA 0.386 58.580 58.200 -0.009 0.000 0.948 153 S CB 0.006 63.209 63.200 0.005 0.000 0.759 153 S HN 0.466 nan 8.310 nan 0.000 0.531 154 E N 1.081 121.278 120.200 -0.004 0.000 2.479 154 E HA 0.186 4.536 4.350 0.000 0.000 0.193 154 E C -0.115 176.479 176.600 -0.011 0.000 1.049 154 E CA 0.266 56.664 56.400 -0.003 0.000 0.870 154 E CB 0.392 30.096 29.700 0.006 0.000 0.944 154 E HN 0.442 nan 8.360 nan 0.000 0.492 155 T N 2.115 116.655 114.554 -0.023 0.000 2.907 155 T HA 0.405 4.755 4.350 0.000 0.000 0.292 155 T C -2.585 172.089 174.700 -0.044 0.000 1.043 155 T CA -1.346 60.735 62.100 -0.031 0.000 1.003 155 T CB 2.667 71.514 68.868 -0.035 0.000 1.084 155 T HN -0.065 nan 8.240 nan 0.000 0.483 156 P HA 0.276 nan 4.420 nan 0.000 0.284 156 P C -0.197 177.071 177.300 -0.053 0.000 1.258 156 P CA -0.474 62.602 63.100 -0.041 0.000 0.824 156 P CB 0.324 32.008 31.700 -0.026 0.000 1.038 157 T N -0.234 114.286 114.554 -0.057 0.000 2.946 157 T HA 0.183 4.533 4.350 0.000 0.000 0.311 157 T C 0.693 175.380 174.700 -0.022 0.000 1.063 157 T CA -0.330 61.733 62.100 -0.061 0.000 1.139 157 T CB -0.290 68.546 68.868 -0.053 0.000 0.994 157 T HN 0.210 nan 8.240 nan 0.000 0.547 158 I N 2.921 123.490 120.570 -0.000 0.000 2.371 158 I HA 0.169 4.339 4.170 0.000 0.000 0.290 158 I C 0.539 176.724 176.117 0.113 0.000 1.028 158 I CA -0.658 60.663 61.300 0.035 0.000 1.345 158 I CB 0.895 38.904 38.000 0.016 0.000 1.407 158 I HN 0.532 nan 8.210 nan 0.000 0.501 159 Q N 6.864 126.711 119.800 0.079 0.000 2.307 159 Q HA 0.387 4.727 4.340 0.000 0.000 0.262 159 Q C -0.592 175.476 176.000 0.113 0.000 0.961 159 Q CA -0.375 55.493 55.803 0.109 0.000 0.882 159 Q CB 2.158 30.932 28.738 0.059 0.000 1.264 159 Q HN 0.518 nan 8.270 nan 0.000 0.446 160 K N 0.851 121.369 120.400 0.197 0.000 3.278 160 K HA 0.280 4.600 4.320 0.000 0.000 0.200 160 K C -0.303 176.420 176.600 0.204 0.000 1.107 160 K CA -0.264 56.123 56.287 0.167 0.000 0.923 160 K CB 1.045 33.628 32.500 0.138 0.000 0.787 160 K HN 0.931 nan 8.250 nan 0.000 0.481 161 G N 1.016 109.894 108.800 0.131 0.000 3.106 161 G HA2 -0.286 3.674 3.960 0.000 0.000 0.352 161 G HA3 -0.286 3.674 3.960 0.000 0.000 0.352 161 G C 0.379 175.319 174.900 0.068 0.000 0.563 161 G CA 0.391 45.541 45.100 0.084 0.000 0.945 161 G HN 0.364 nan 8.290 nan 0.000 0.470 162 S N 0.231 115.908 115.700 -0.038 0.000 1.811 162 S HA -0.264 4.206 4.470 0.000 0.000 0.234 162 S C 0.811 175.219 174.600 -0.320 0.000 0.947 162 S CA 2.087 60.149 58.200 -0.230 0.000 1.485 162 S CB -1.253 61.718 63.200 -0.382 0.000 1.892 162 S HN 1.365 nan 8.310 nan 0.000 0.542 163 Y N 1.064 121.393 120.300 0.049 0.000 2.528 163 Y HA 0.639 5.189 4.550 0.000 0.000 0.335 163 Y C 0.529 176.446 175.900 0.029 0.000 1.093 163 Y CA -0.605 57.492 58.100 -0.005 0.000 1.134 163 Y CB 1.694 40.156 38.460 0.005 0.000 1.253 163 Y HN -0.001 nan 8.280 nan 0.000 0.478 164 T N 2.978 117.570 114.554 0.064 0.000 2.841 164 T HA 0.499 4.849 4.350 0.000 0.000 0.285 164 T C -1.283 173.329 174.700 -0.148 0.000 0.991 164 T CA -0.681 61.450 62.100 0.051 0.000 0.966 164 T CB 0.269 69.144 68.868 0.012 0.000 0.962 164 T HN 0.205 nan 8.240 nan 0.000 0.438 165 F N 1.572 121.494 119.950 -0.046 0.000 2.450 165 F HA 0.568 5.095 4.527 0.000 0.000 0.332 165 F C 0.308 175.954 175.800 -0.256 0.000 1.093 165 F CA -1.171 56.757 58.000 -0.120 0.000 1.003 165 F CB 1.209 40.153 39.000 -0.093 0.000 1.151 165 F HN 0.189 nan 8.300 nan 0.000 0.474 166 V N 4.679 124.404 119.914 -0.316 0.000 2.583 166 V HA 0.246 4.366 4.120 0.000 0.000 0.287 166 V C -1.998 173.569 176.094 -0.878 0.000 1.051 166 V CA -1.605 60.276 62.300 -0.698 0.000 1.010 166 V CB 0.962 32.057 31.823 -1.213 0.000 0.988 166 V HN 0.489 nan 8.190 nan 0.000 0.478 167 P HA 0.138 nan 4.420 nan 0.000 0.284 167 P C -0.891 176.171 177.300 -0.395 0.000 1.343 167 P CA -0.357 62.516 63.100 -0.379 0.000 0.826 167 P CB 0.243 31.826 31.700 -0.195 0.000 0.956 168 W N 4.072 125.396 121.300 0.040 0.000 2.237 168 W HA 0.456 5.116 4.660 0.000 0.000 0.335 168 W C 0.133 176.673 176.519 0.035 0.000 1.230 168 W CA -0.769 56.605 57.345 0.048 0.000 1.253 168 W CB 0.778 30.283 29.460 0.074 0.000 1.129 168 W HN 0.205 nan 8.180 nan 0.000 0.590 169 L N 3.661 125.102 121.223 0.362 0.000 2.410 169 L HA 0.463 4.803 4.340 0.000 0.000 0.270 169 L C -1.013 175.962 176.870 0.175 0.000 0.983 169 L CA -1.078 53.884 54.840 0.203 0.000 0.822 169 L CB 1.339 43.492 42.059 0.156 0.000 1.285 169 L HN 0.363 nan 8.230 nan 0.000 0.409 170 L N 3.384 124.670 121.223 0.104 0.000 2.562 170 L HA 0.190 4.530 4.340 0.000 0.000 0.271 170 L C 1.209 178.119 176.870 0.067 0.000 1.167 170 L CA 1.029 55.897 54.840 0.047 0.000 0.917 170 L CB 0.969 43.039 42.059 0.019 0.000 1.187 170 L HN 0.901 nan 8.230 nan 0.000 0.482 171 S N 5.176 120.908 115.700 0.053 0.000 2.356 171 S HA 0.191 4.661 4.470 0.000 0.000 0.219 171 S C 0.060 174.805 174.600 0.241 0.000 1.036 171 S CA 0.738 59.023 58.200 0.142 0.000 0.965 171 S CB -0.056 63.245 63.200 0.168 0.000 0.864 171 S HN 0.687 nan 8.310 nan 0.000 0.471 172 F N -0.267 119.690 119.950 0.011 0.000 2.725 172 F HA 0.605 5.132 4.527 -0.000 0.000 0.311 172 F C -1.391 174.409 175.800 0.000 0.000 1.121 172 F CA -1.205 56.800 58.000 0.008 0.000 0.978 172 F CB 0.898 39.903 39.000 0.009 0.000 1.274 172 F HN -0.060 nan 8.300 nan 0.000 0.440 173 K N 3.791 124.211 120.400 0.033 0.000 2.507 173 K HA 0.577 4.897 4.320 0.000 0.000 0.252 173 K C -1.732 174.954 176.600 0.144 0.000 0.943 173 K CA -0.757 55.485 56.287 -0.075 0.000 0.808 173 K CB 1.983 34.449 32.500 -0.056 0.000 1.142 173 K HN 1.020 nan 8.250 nan 0.000 0.426 174 R N 3.045 123.643 120.500 0.163 0.000 2.534 174 R HA 0.512 4.852 4.340 0.000 0.000 0.301 174 R C -0.352 176.014 176.300 0.110 0.000 0.961 174 R CA 0.479 56.700 56.100 0.202 0.000 0.871 174 R CB 1.512 32.005 30.300 0.321 0.000 1.170 174 R HN 0.959 nan 8.270 nan 0.000 0.446 175 G N 1.424 110.273 108.800 0.081 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 0.052 174.978 174.900 0.043 0.000 1.339 175 G CA 0.016 45.151 45.100 0.058 0.000 0.884 175 G HN 0.760 nan 8.290 nan 0.000 0.559 176 S N -1.685 114.039 115.700 0.040 0.000 2.733 176 S HA 0.596 5.066 4.470 0.000 0.000 0.247 176 S C 2.003 176.627 174.600 0.039 0.000 1.043 176 S CA 1.104 59.323 58.200 0.031 0.000 1.066 176 S CB 0.869 64.084 63.200 0.026 0.000 1.045 176 S HN 2.122 nan 8.310 nan 0.000 0.586 177 A N 1.507 124.366 122.820 0.067 0.000 2.016 177 A HA 0.483 4.803 4.320 0.000 0.000 0.217 177 A C 0.728 178.368 177.584 0.094 0.000 1.162 177 A CA 0.554 52.659 52.037 0.113 0.000 0.662 177 A CB -0.247 18.865 19.000 0.186 0.000 0.812 177 A HN 0.545 nan 8.150 nan 0.000 0.450 178 L N -0.841 120.409 121.223 0.045 0.000 2.354 178 L HA 0.621 4.961 4.340 0.000 0.000 0.269 178 L C -0.471 176.358 176.870 -0.069 0.000 1.005 178 L CA -0.516 54.299 54.840 -0.042 0.000 0.819 178 L CB 2.145 44.161 42.059 -0.071 0.000 1.311 178 L HN 0.197 nan 8.230 nan 0.000 0.423 179 E N 0.721 120.862 120.200 -0.098 0.000 2.408 179 E HA 0.268 4.618 4.350 0.000 0.000 0.275 179 E C -1.589 174.951 176.600 -0.101 0.000 0.935 179 E CA -0.766 55.584 56.400 -0.083 0.000 0.775 179 E CB 2.944 32.611 29.700 -0.055 0.000 1.277 179 E HN 0.457 nan 8.360 nan 0.000 0.455 180 E N 2.376 122.529 120.200 -0.078 0.000 2.197 180 E HA 0.221 4.571 4.350 0.000 0.000 0.281 180 E C -1.250 175.331 176.600 -0.031 0.000 0.995 180 E CA -0.301 56.062 56.400 -0.062 0.000 0.808 180 E CB 1.133 30.809 29.700 -0.040 0.000 1.093 180 E HN 0.281 nan 8.360 nan 0.000 0.394 181 K N 4.417 124.805 120.400 -0.020 0.000 2.637 181 K HA 0.100 4.420 4.320 0.000 0.000 0.248 181 K C -1.056 175.546 176.600 0.004 0.000 0.971 181 K CA -0.280 56.000 56.287 -0.013 0.000 0.858 181 K CB 0.749 33.232 32.500 -0.028 0.000 1.170 181 K HN 0.656 nan 8.250 nan 0.000 0.443 182 E N 3.236 123.441 120.200 0.008 0.000 2.210 182 E HA -0.350 4.000 4.350 0.000 0.000 0.201 182 E C -0.453 176.168 176.600 0.035 0.000 1.339 182 E CA 0.721 57.125 56.400 0.008 0.000 0.699 182 E CB -1.118 28.571 29.700 -0.018 0.000 1.126 182 E HN 0.907 nan 8.360 nan 0.000 0.355 183 N N -0.668 118.086 118.700 0.090 0.000 2.741 183 N HA -0.212 4.528 4.740 0.000 0.000 0.251 183 N C -0.698 174.979 175.510 0.279 0.000 1.112 183 N CA 1.783 54.956 53.050 0.205 0.000 0.750 183 N CB -0.164 38.410 38.487 0.145 0.000 1.119 183 N HN 0.354 nan 8.380 nan 0.000 0.561 184 K N 0.055 120.545 120.400 0.150 0.000 2.444 184 K HA 0.571 4.891 4.320 0.000 0.000 0.252 184 K C -0.270 176.340 176.600 0.016 0.000 0.993 184 K CA -0.688 55.678 56.287 0.132 0.000 0.847 184 K CB 1.675 34.220 32.500 0.075 0.000 1.340 184 K HN -0.006 nan 8.250 nan 0.000 0.446 185 I N 2.610 123.152 120.570 -0.046 0.000 2.315 185 I HA 0.179 4.349 4.170 0.000 0.000 0.291 185 I C -0.782 175.238 176.117 -0.162 0.000 1.006 185 I CA -0.825 60.361 61.300 -0.190 0.000 1.265 185 I CB 0.942 38.703 38.000 -0.398 0.000 1.387 185 I HN 0.251 nan 8.210 nan 0.000 0.475 186 L N 8.579 129.712 121.223 -0.149 0.000 2.282 186 L HA 0.460 4.800 4.340 0.000 0.000 0.288 186 L C -0.405 176.368 176.870 -0.162 0.000 1.033 186 L CA -0.279 54.481 54.840 -0.133 0.000 0.807 186 L CB 1.527 43.533 42.059 -0.089 0.000 1.209 186 L HN 0.261 nan 8.230 nan 0.000 0.423 187 V N 6.308 126.108 119.914 -0.189 0.000 2.530 187 V HA 0.330 4.450 4.120 0.000 0.000 0.282 187 V C 0.756 176.792 176.094 -0.096 0.000 1.048 187 V CA -0.387 61.793 62.300 -0.200 0.000 0.997 187 V CB 1.001 32.657 31.823 -0.279 0.000 0.987 187 V HN 0.774 nan 8.190 nan 0.000 0.477 188 K N 2.793 123.172 120.400 -0.034 0.000 2.402 188 K HA 0.374 4.694 4.320 0.000 0.000 0.204 188 K C -0.004 176.614 176.600 0.030 0.000 1.056 188 K CA 0.099 56.382 56.287 -0.006 0.000 1.069 188 K CB 1.195 33.694 32.500 -0.001 0.000 0.888 188 K HN 0.697 nan 8.250 nan 0.000 0.546 189 E N 0.966 121.214 120.200 0.081 0.000 2.294 189 E HA 0.174 4.524 4.350 0.000 0.000 0.272 189 E C -1.234 175.460 176.600 0.157 0.000 0.896 189 E CA -0.234 56.227 56.400 0.101 0.000 0.802 189 E CB 1.875 31.638 29.700 0.104 0.000 1.267 189 E HN -0.142 nan 8.360 nan 0.000 0.406 190 T N 1.558 116.162 114.554 0.084 0.000 2.946 190 T HA 0.452 4.802 4.350 0.000 0.000 0.311 190 T C 0.351 175.096 174.700 0.075 0.000 1.063 190 T CA 0.530 62.676 62.100 0.078 0.000 1.139 190 T CB 0.802 69.679 68.868 0.015 0.000 0.994 190 T HN 0.721 nan 8.240 nan 0.000 0.547 191 G N 1.152 110.002 108.800 0.084 0.000 2.317 191 G HA2 0.370 4.330 3.960 0.000 0.000 0.293 191 G HA3 0.370 4.330 3.960 0.000 0.000 0.293 191 G C -2.249 172.563 174.900 -0.146 0.000 1.287 191 G CA -0.980 44.054 45.100 -0.109 0.000 0.850 191 G HN 0.487 nan 8.290 nan 0.000 0.515 192 Y N -0.161 120.084 120.300 -0.091 0.000 2.326 192 Y HA 0.742 5.292 4.550 -0.000 0.000 0.337 192 Y C -0.128 175.693 175.900 -0.131 0.000 1.023 192 Y CA -0.282 57.835 58.100 0.029 0.000 1.143 192 Y CB 1.372 39.846 38.460 0.023 0.000 1.183 192 Y HN 0.375 nan 8.280 nan 0.000 0.485 193 F N 2.711 122.812 119.950 0.252 0.000 2.579 193 F HA 0.429 4.956 4.527 0.000 0.000 0.324 193 F C -0.868 175.102 175.800 0.284 0.000 1.058 193 F CA -1.500 56.629 58.000 0.215 0.000 0.944 193 F CB 1.328 40.396 39.000 0.113 0.000 1.245 193 F HN 0.258 nan 8.300 nan 0.000 0.477 194 F N 3.984 124.128 119.950 0.323 0.000 2.361 194 F HA 0.669 5.196 4.527 0.000 0.000 0.364 194 F C -0.895 175.070 175.800 0.274 0.000 1.117 194 F CA -1.018 57.130 58.000 0.248 0.000 1.071 194 F CB 0.187 39.297 39.000 0.183 0.000 1.188 194 F HN 0.238 nan 8.300 nan 0.000 0.464 195 I N 7.494 127.896 120.570 -0.279 0.000 2.437 195 I HA 0.386 4.556 4.170 0.000 0.000 0.298 195 I C -1.092 174.731 176.117 -0.490 0.000 0.984 195 I CA -1.064 60.078 61.300 -0.264 0.000 1.214 195 I CB 1.456 39.454 38.000 -0.004 0.000 1.365 195 I HN 0.600 nan 8.210 nan 0.000 0.469 196 Y N 2.603 122.668 120.300 -0.392 0.000 2.544 196 Y HA 0.911 5.461 4.550 -0.000 0.000 0.342 196 Y C -0.542 175.279 175.900 -0.131 0.000 1.062 196 Y CA -1.186 56.672 58.100 -0.404 0.000 1.023 196 Y CB 1.799 40.077 38.460 -0.303 0.000 1.308 196 Y HN 0.626 nan 8.280 nan 0.000 0.457 197 G N 1.851 110.524 108.800 -0.212 0.000 2.766 197 G HA2 0.492 4.452 3.960 0.000 0.000 0.297 197 G HA3 0.492 4.452 3.960 0.000 0.000 0.297 197 G C -2.569 172.128 174.900 -0.338 0.000 1.431 197 G CA -0.953 44.037 45.100 -0.184 0.000 1.042 197 G HN 0.889 nan 8.290 nan 0.000 0.542 198 Q N 0.837 120.305 119.800 -0.554 0.000 2.331 198 Q HA 0.722 5.062 4.340 0.000 0.000 0.272 198 Q C -1.774 173.930 176.000 -0.493 0.000 1.062 198 Q CA -0.715 54.811 55.803 -0.462 0.000 0.806 198 Q CB 2.915 31.338 28.738 -0.525 0.000 1.312 198 Q HN 0.475 nan 8.270 nan 0.000 0.431 199 V N 3.408 123.142 119.914 -0.301 0.000 2.789 199 V HA 0.456 4.576 4.120 0.000 0.000 0.311 199 V C -1.157 174.724 176.094 -0.355 0.000 1.073 199 V CA -0.916 61.139 62.300 -0.408 0.000 0.921 199 V CB 1.857 33.297 31.823 -0.638 0.000 1.009 199 V HN 0.772 nan 8.190 nan 0.000 0.426 200 L N 4.915 125.922 121.223 -0.360 0.000 2.262 200 L HA 0.567 4.907 4.340 0.000 0.000 0.288 200 L C -1.067 175.612 176.870 -0.319 0.000 1.035 200 L CA -0.067 54.649 54.840 -0.206 0.000 0.820 200 L CB 0.304 42.318 42.059 -0.076 0.000 1.204 200 L HN 0.536 nan 8.230 nan 0.000 0.424 201 Y N 2.533 122.839 120.300 0.010 0.000 2.313 201 Y HA 0.422 4.972 4.550 0.000 0.000 0.332 201 Y C 1.377 177.277 175.900 -0.001 0.000 1.071 201 Y CA -0.010 58.089 58.100 -0.001 0.000 1.169 201 Y CB 1.453 39.910 38.460 -0.005 0.000 1.192 201 Y HN 0.672 nan 8.280 nan 0.000 0.487 202 T N -2.358 112.267 114.554 0.118 0.000 3.288 202 T HA 0.123 4.473 4.350 0.000 0.000 0.293 202 T C -0.352 174.391 174.700 0.072 0.000 1.008 202 T CA -0.554 61.590 62.100 0.073 0.000 0.929 202 T CB -0.149 68.738 68.868 0.033 0.000 1.152 202 T HN 0.517 nan 8.240 nan 0.000 0.517 203 D N 1.269 121.733 120.400 0.105 0.000 2.255 203 D HA 0.304 4.944 4.640 0.000 0.000 0.249 203 D C 0.733 177.061 176.300 0.046 0.000 1.078 203 D CA -0.375 53.668 54.000 0.073 0.000 0.896 203 D CB 1.982 42.835 40.800 0.089 0.000 1.194 203 D HN 0.028 nan 8.370 nan 0.000 0.429 204 K N 0.641 121.063 120.400 0.036 0.000 2.365 204 K HA 0.045 4.365 4.320 0.000 0.000 0.197 204 K C 0.338 176.960 176.600 0.038 0.000 1.042 204 K CA 0.248 56.555 56.287 0.033 0.000 0.987 204 K CB -0.036 32.483 32.500 0.031 0.000 0.779 204 K HN 0.349 nan 8.250 nan 0.000 0.484 205 T N 1.019 115.593 114.554 0.033 0.000 2.939 205 T HA -0.126 4.224 4.350 0.000 0.000 0.319 205 T C 0.926 175.656 174.700 0.050 0.000 1.082 205 T CA 0.575 62.710 62.100 0.059 0.000 1.133 205 T CB 0.170 69.050 68.868 0.021 0.000 1.019 205 T HN 0.399 nan 8.240 nan 0.000 0.548 206 Y N 1.389 121.666 120.300 -0.038 0.000 2.298 206 Y HA 0.171 4.721 4.550 0.000 0.000 0.287 206 Y C 0.639 176.506 175.900 -0.056 0.000 1.164 206 Y CA 0.519 58.595 58.100 -0.039 0.000 1.229 206 Y CB 0.070 38.509 38.460 -0.035 0.000 0.977 206 Y HN 0.600 nan 8.280 nan 0.000 0.538 207 A N 1.429 123.694 122.820 -0.924 0.000 2.437 207 A HA 0.655 4.975 4.320 0.000 0.000 0.293 207 A C -0.931 176.316 177.584 -0.562 0.000 1.038 207 A CA -0.921 50.624 52.037 -0.820 0.000 0.708 207 A CB 1.076 19.371 19.000 -1.175 0.000 1.251 207 A HN 0.203 nan 8.150 nan 0.000 0.409 208 M N 0.926 120.222 119.600 -0.507 0.000 2.777 208 M HA 0.899 5.379 4.480 0.000 0.000 0.307 208 M C 0.489 176.298 176.300 -0.819 0.000 1.228 208 M CA -0.109 54.782 55.300 -0.682 0.000 0.871 208 M CB 1.666 33.746 32.600 -0.867 0.000 1.721 208 M HN 1.639 nan 8.290 nan 0.000 0.487 209 G N 0.144 108.343 108.800 -1.002 0.000 2.337 209 G HA2 0.442 4.402 3.960 0.000 0.000 0.298 209 G HA3 0.442 4.402 3.960 0.000 0.000 0.298 209 G C -1.989 172.850 174.900 -0.101 0.000 1.335 209 G CA -0.779 43.995 45.100 -0.544 0.000 0.875 209 G HN 1.100 nan 8.290 nan 0.000 0.579 210 H N -2.092 116.985 119.070 0.012 0.000 2.960 210 H HA 0.840 5.396 4.556 0.000 0.000 0.338 210 H C -0.922 174.387 175.328 -0.031 0.000 1.261 210 H CA -1.304 54.751 56.048 0.010 0.000 1.136 210 H CB 1.544 31.331 29.762 0.041 0.000 1.875 210 H HN 0.560 nan 8.280 nan 0.000 0.550 211 L N 1.385 122.643 121.223 0.059 0.000 2.362 211 L HA 0.479 4.819 4.340 0.000 0.000 0.275 211 L C -0.747 176.129 176.870 0.010 0.000 0.998 211 L CA -0.839 54.005 54.840 0.007 0.000 0.820 211 L CB 2.078 44.123 42.059 -0.023 0.000 1.270 211 L HN 0.519 nan 8.230 nan 0.000 0.415 212 I N 3.216 123.817 120.570 0.053 0.000 2.306 212 I HA 0.262 4.432 4.170 0.000 0.000 0.288 212 I C -0.163 175.968 176.117 0.023 0.000 1.036 212 I CA -0.152 61.182 61.300 0.055 0.000 1.221 212 I CB 1.080 39.223 38.000 0.237 0.000 1.385 212 I HN 0.653 nan 8.210 nan 0.000 0.472 213 Q N 5.950 125.746 119.800 -0.006 0.000 2.248 213 Q HA 0.599 4.939 4.340 0.000 0.000 0.263 213 Q C -0.461 175.534 176.000 -0.008 0.000 1.007 213 Q CA -0.984 54.802 55.803 -0.028 0.000 0.877 213 Q CB 2.798 31.508 28.738 -0.046 0.000 1.315 213 Q HN 0.478 nan 8.270 nan 0.000 0.454 214 R N 1.087 121.563 120.500 -0.039 0.000 2.480 214 R HA 0.319 4.659 4.340 0.000 0.000 0.306 214 R C -1.191 175.084 176.300 -0.042 0.000 0.958 214 R CA -0.569 55.505 56.100 -0.043 0.000 0.861 214 R CB 0.942 31.204 30.300 -0.063 0.000 1.171 214 R HN 0.488 nan 8.270 nan 0.000 0.445 215 K N 4.392 124.766 120.400 -0.043 0.000 2.300 215 K HA 0.200 4.520 4.320 0.000 0.000 0.264 215 K C -0.619 175.949 176.600 -0.054 0.000 1.083 215 K CA -0.476 55.786 56.287 -0.042 0.000 0.958 215 K CB 1.393 33.869 32.500 -0.039 0.000 1.318 215 K HN 0.393 nan 8.250 nan 0.000 0.448 216 K N 1.186 121.559 120.400 -0.044 0.000 2.489 216 K HA -0.061 4.259 4.320 0.000 0.000 0.278 216 K C 1.028 177.593 176.600 -0.058 0.000 1.000 216 K CA -0.182 56.078 56.287 -0.045 0.000 1.012 216 K CB 0.992 33.488 32.500 -0.006 0.000 0.903 216 K HN 0.250 nan 8.250 nan 0.000 0.485 217 V N 3.742 123.593 119.914 -0.104 0.000 2.878 217 V HA -0.063 4.057 4.120 0.000 0.000 0.250 217 V C 0.097 176.188 176.094 -0.005 0.000 1.075 217 V CA 0.949 63.184 62.300 -0.108 0.000 1.096 217 V CB -0.184 31.509 31.823 -0.217 0.000 0.724 217 V HN 0.655 nan 8.190 nan 0.000 0.467 218 H N -0.527 118.492 119.070 -0.085 0.000 2.504 218 H HA 0.625 5.181 4.556 -0.000 0.000 0.322 218 H C -0.998 174.207 175.328 -0.205 0.000 1.055 218 H CA -0.778 55.169 56.048 -0.169 0.000 1.231 218 H CB 1.712 31.436 29.762 -0.063 0.000 1.417 218 H HN 0.168 nan 8.280 nan 0.000 0.472 219 V N 4.844 124.592 119.914 -0.277 0.000 2.638 219 V HA 0.313 4.433 4.120 0.000 0.000 0.306 219 V C -0.849 174.957 176.094 -0.479 0.000 1.052 219 V CA -0.827 61.340 62.300 -0.222 0.000 0.885 219 V CB 1.447 33.206 31.823 -0.106 0.000 0.999 219 V HN 0.544 nan 8.190 nan 0.000 0.424 220 F N 1.808 121.765 119.950 0.011 0.000 2.532 220 F HA 0.783 5.310 4.527 -0.000 0.000 0.321 220 F C 1.190 176.990 175.800 0.000 0.000 1.089 220 F CA 0.407 58.406 58.000 -0.001 0.000 0.926 220 F CB 1.837 40.834 39.000 -0.005 0.000 1.168 220 F HN 0.841 nan 8.300 nan 0.000 0.459 221 G N 2.264 111.165 108.800 0.169 0.000 2.684 221 G HA2 -0.395 3.565 3.960 0.000 0.000 0.332 221 G HA3 -0.395 3.565 3.960 0.000 0.000 0.332 221 G C 0.565 175.503 174.900 0.064 0.000 1.306 221 G CA 0.835 45.994 45.100 0.098 0.000 1.002 221 G HN 0.894 nan 8.290 nan 0.000 0.545 222 D N 1.604 122.038 120.400 0.058 0.000 2.352 222 D HA 0.166 4.806 4.640 0.000 0.000 0.236 222 D C 0.718 177.045 176.300 0.044 0.000 1.148 222 D CA 0.456 54.480 54.000 0.040 0.000 0.844 222 D CB -0.305 40.514 40.800 0.031 0.000 0.933 222 D HN 0.673 nan 8.370 nan 0.000 0.507 223 E N 0.192 120.430 120.200 0.064 0.000 2.418 223 E HA 0.174 4.524 4.350 0.000 0.000 0.261 223 E C -0.098 176.524 176.600 0.038 0.000 1.070 223 E CA -0.186 56.253 56.400 0.064 0.000 0.931 223 E CB 1.079 30.843 29.700 0.106 0.000 0.954 223 E HN 0.267 nan 8.360 nan 0.000 0.439 224 L N 2.004 123.245 121.223 0.030 0.000 2.289 224 L HA 0.068 4.408 4.340 0.000 0.000 0.285 224 L C 1.459 178.336 176.870 0.011 0.000 1.049 224 L CA -0.196 54.654 54.840 0.017 0.000 0.804 224 L CB 1.433 43.500 42.059 0.013 0.000 1.195 224 L HN 0.614 nan 8.230 nan 0.000 0.428 225 S N 2.757 118.458 115.700 0.001 0.000 2.453 225 S HA -0.024 4.446 4.470 0.000 0.000 0.231 225 S C 0.328 174.920 174.600 -0.013 0.000 1.005 225 S CA 0.190 58.386 58.200 -0.008 0.000 0.949 225 S CB -0.066 63.124 63.200 -0.016 0.000 0.774 225 S HN 0.396 nan 8.310 nan 0.000 0.510 226 L N 2.233 123.448 121.223 -0.012 0.000 2.298 226 L HA 0.629 4.969 4.340 0.000 0.000 0.284 226 L C -1.142 175.714 176.870 -0.023 0.000 1.013 226 L CA -0.554 54.274 54.840 -0.021 0.000 0.824 226 L CB 1.773 43.819 42.059 -0.022 0.000 1.221 226 L HN 0.021 nan 8.230 nan 0.000 0.418 227 V N 3.416 123.309 119.914 -0.036 0.000 2.555 227 V HA 0.479 4.599 4.120 0.000 0.000 0.302 227 V C -0.001 176.048 176.094 -0.074 0.000 1.038 227 V CA -0.612 61.659 62.300 -0.049 0.000 0.887 227 V CB 2.082 33.873 31.823 -0.053 0.000 0.991 227 V HN 0.759 nan 8.190 nan 0.000 0.434 228 T N 6.224 120.730 114.554 -0.080 0.000 2.727 228 T HA 0.385 4.735 4.350 0.000 0.000 0.298 228 T C 1.201 175.786 174.700 -0.192 0.000 0.942 228 T CA -0.180 61.860 62.100 -0.100 0.000 0.997 228 T CB 0.723 69.554 68.868 -0.062 0.000 0.917 228 T HN 0.420 nan 8.240 nan 0.000 0.487 229 L N 2.341 123.383 121.223 -0.303 0.000 2.068 229 L HA 0.261 4.601 4.340 0.000 0.000 0.204 229 L C -0.133 176.134 176.870 -1.006 0.000 1.076 229 L CA 1.146 55.546 54.840 -0.733 0.000 0.753 229 L CB 0.027 41.539 42.059 -0.911 0.000 0.910 229 L HN 0.530 nan 8.230 nan 0.000 0.439 230 F N -1.049 118.894 119.950 -0.013 0.000 2.619 230 F HA 0.499 5.026 4.527 -0.000 0.000 0.308 230 F C -0.271 175.496 175.800 -0.055 0.000 1.097 230 F CA -1.037 56.948 58.000 -0.026 0.000 0.953 230 F CB 1.457 40.440 39.000 -0.028 0.000 1.287 230 F HN -0.149 nan 8.300 nan 0.000 0.446 231 R N 0.865 121.426 120.500 0.100 0.000 2.574 231 R HA 0.811 5.151 4.340 0.000 0.000 0.288 231 R C -1.971 174.263 176.300 -0.109 0.000 1.004 231 R CA -0.519 55.556 56.100 -0.041 0.000 0.895 231 R CB 1.427 31.696 30.300 -0.053 0.000 1.191 231 R HN 0.802 nan 8.270 nan 0.000 0.444 232 c N 4.632 123.050 118.600 -0.303 0.000 2.366 232 c HA 0.797 5.367 4.570 0.000 0.000 0.345 232 c C -0.110 173.806 174.090 -0.291 0.000 1.209 232 c CA -0.509 55.639 56.329 -0.303 0.000 2.050 232 c CB 0.375 42.588 42.510 -0.495 0.000 2.359 232 c HN 0.913 nan 8.230 nan 0.000 0.527 233 I N 4.919 125.375 120.570 -0.190 0.000 2.710 233 I HA 0.396 4.566 4.170 0.000 0.000 0.290 233 I C -1.769 174.246 176.117 -0.171 0.000 1.318 233 I CA -0.148 61.022 61.300 -0.217 0.000 1.045 233 I CB 1.752 39.638 38.000 -0.190 0.000 1.307 233 I HN 0.575 nan 8.210 nan 0.000 0.424 234 Q N 5.639 125.304 119.800 -0.224 0.000 2.323 234 Q HA 0.443 4.783 4.340 0.000 0.000 0.271 234 Q C -1.254 174.630 176.000 -0.193 0.000 1.048 234 Q CA -0.862 54.848 55.803 -0.156 0.000 0.792 234 Q CB 2.653 31.339 28.738 -0.087 0.000 1.280 234 Q HN 0.610 nan 8.270 nan 0.000 0.441 235 N N 2.284 120.906 118.700 -0.131 0.000 2.513 235 N HA 0.282 5.022 4.740 0.000 0.000 0.268 235 N C -0.298 175.163 175.510 -0.081 0.000 1.180 235 N CA 0.211 53.187 53.050 -0.124 0.000 0.948 235 N CB 0.714 39.169 38.487 -0.053 0.000 1.083 235 N HN 0.392 nan 8.380 nan 0.000 0.455 236 M N 2.308 121.862 119.600 -0.077 0.000 2.578 236 M HA 0.509 4.989 4.480 0.000 0.000 0.321 236 M C -1.976 174.328 176.300 0.006 0.000 1.182 236 M CA -1.973 53.310 55.300 -0.029 0.000 0.965 236 M CB 1.040 33.619 32.600 -0.035 0.000 1.694 236 M HN 0.304 nan 8.290 nan 0.000 0.461 237 P HA 0.378 nan 4.420 nan 0.000 0.284 237 P C -0.437 176.880 177.300 0.027 0.000 1.292 237 P CA -0.256 62.858 63.100 0.024 0.000 0.800 237 P CB 1.340 33.053 31.700 0.022 0.000 1.188 238 E N -1.182 119.034 120.200 0.026 0.000 2.472 238 E HA 0.075 4.425 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 0.427 56.842 56.400 0.026 0.000 0.886 238 E CB 0.238 29.951 29.700 0.023 0.000 0.944 238 E HN 0.514 nan 8.360 nan 0.000 0.492 239 T N -1.120 113.447 114.554 0.021 0.000 2.881 239 T HA 0.456 4.806 4.350 0.000 0.000 0.291 239 T C 0.067 174.779 174.700 0.021 0.000 0.990 239 T CA -0.827 61.285 62.100 0.019 0.000 0.976 239 T CB 1.124 70.001 68.868 0.016 0.000 0.970 239 T HN 0.101 nan 8.240 nan 0.000 0.438 240 L N 0.602 121.838 121.223 0.022 0.000 3.550 240 L HA -0.095 4.245 4.340 0.000 0.000 0.523 240 L C -2.435 174.452 176.870 0.029 0.000 1.312 240 L CA -0.598 54.256 54.840 0.024 0.000 0.864 240 L CB -1.502 40.569 42.059 0.021 0.000 1.592 240 L HN 0.518 nan 8.230 nan 0.000 0.859 241 P HA 0.225 nan 4.420 nan 0.000 0.271 241 P C -0.432 176.898 177.300 0.051 0.000 1.226 241 P CA 0.174 63.300 63.100 0.042 0.000 0.765 241 P CB 0.579 32.306 31.700 0.046 0.000 0.835 242 N N 2.252 120.985 118.700 0.055 0.000 2.751 242 N HA 0.209 4.949 4.740 0.000 0.000 0.234 242 N C -1.342 174.211 175.510 0.072 0.000 1.403 242 N CA -0.470 52.616 53.050 0.060 0.000 0.747 242 N CB 0.251 38.764 38.487 0.045 0.000 1.326 242 N HN 0.190 nan 8.380 nan 0.000 0.532 243 N N 0.515 119.279 118.700 0.107 0.000 2.354 243 N HA 0.361 5.101 4.740 0.000 0.000 0.287 243 N C -0.659 174.958 175.510 0.178 0.000 1.016 243 N CA -0.360 52.763 53.050 0.122 0.000 0.871 243 N CB 1.715 40.265 38.487 0.105 0.000 1.299 243 N HN 0.420 nan 8.380 nan 0.000 0.482 244 S N 0.348 116.133 115.700 0.142 0.000 2.672 244 S HA 0.595 5.065 4.470 0.000 0.000 0.276 244 S C -0.204 174.520 174.600 0.207 0.000 1.207 244 S CA -0.558 57.730 58.200 0.146 0.000 1.002 244 S CB 1.435 64.701 63.200 0.111 0.000 0.998 244 S HN 0.549 nan 8.310 nan 0.000 0.542 245 c N 2.449 121.201 118.600 0.253 0.000 2.505 245 c HA 0.653 5.223 4.570 0.000 0.000 0.342 245 c C -1.460 172.826 174.090 0.328 0.000 1.121 245 c CA -0.578 55.925 56.329 0.290 0.000 1.306 245 c CB -0.078 42.659 42.510 0.379 0.000 1.897 245 c HN 0.913 nan 8.230 nan 0.000 0.446 246 Y N 3.709 124.087 120.300 0.130 0.000 2.429 246 Y HA 0.771 5.321 4.550 -0.000 0.000 0.342 246 Y C -0.163 175.796 175.900 0.097 0.000 1.004 246 Y CA -0.074 58.099 58.100 0.122 0.000 1.075 246 Y CB 1.747 40.278 38.460 0.117 0.000 1.214 246 Y HN 0.619 nan 8.280 nan 0.000 0.455 247 S N 3.588 119.118 115.700 -0.284 0.000 2.535 247 S HA 0.908 5.378 4.470 0.000 0.000 0.272 247 S C -1.822 172.475 174.600 -0.505 0.000 1.149 247 S CA 0.020 58.107 58.200 -0.187 0.000 0.888 247 S CB 0.825 63.980 63.200 -0.075 0.000 1.110 247 S HN 1.279 nan 8.310 nan 0.000 0.463 248 A N 2.165 124.719 122.820 -0.444 0.000 2.604 248 A HA 0.980 5.300 4.320 0.000 0.000 0.295 248 A C -0.137 176.918 177.584 -0.881 0.000 1.067 248 A CA -0.125 51.483 52.037 -0.715 0.000 0.683 248 A CB 1.158 19.882 19.000 -0.459 0.000 1.281 248 A HN 1.593 nan 8.150 nan 0.000 0.407 249 G N -0.433 107.587 108.800 -1.300 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 -1.541 173.317 174.900 -0.070 0.000 1.360 249 G CA -0.581 44.105 45.100 -0.690 0.000 0.783 249 G HN 0.783 nan 8.290 nan 0.000 0.484 250 I N 0.590 121.375 120.570 0.359 0.000 2.460 250 I HA 0.687 4.857 4.170 0.000 0.000 0.298 250 I C 0.349 176.747 176.117 0.468 0.000 0.989 250 I CA -0.705 60.848 61.300 0.423 0.000 1.173 250 I CB 1.907 40.114 38.000 0.345 0.000 1.338 250 I HN 0.752 nan 8.210 nan 0.000 0.456 251 A N 4.612 127.690 122.820 0.431 0.000 2.572 251 A HA 0.674 4.994 4.320 0.000 0.000 0.295 251 A C -1.208 176.589 177.584 0.355 0.000 1.072 251 A CA -0.761 51.473 52.037 0.329 0.000 0.691 251 A CB 1.826 20.949 19.000 0.205 0.000 1.291 251 A HN 0.600 nan 8.150 nan 0.000 0.404 252 K N 1.425 121.970 120.400 0.241 0.000 2.248 252 K HA 0.681 5.001 4.320 0.000 0.000 0.281 252 K C -1.400 175.223 176.600 0.038 0.000 1.054 252 K CA 0.076 56.393 56.287 0.050 0.000 0.903 252 K CB 0.202 32.653 32.500 -0.081 0.000 1.077 252 K HN 0.556 nan 8.250 nan 0.000 0.474 253 L N 2.917 124.186 121.223 0.077 0.000 2.346 253 L HA 0.502 4.842 4.340 0.000 0.000 0.274 253 L C -0.305 176.559 176.870 -0.011 0.000 1.007 253 L CA -1.193 53.637 54.840 -0.016 0.000 0.818 253 L CB 2.003 43.936 42.059 -0.209 0.000 1.284 253 L HN 0.656 nan 8.230 nan 0.000 0.424 254 E N 1.300 121.457 120.200 -0.072 0.000 2.214 254 E HA 0.128 4.478 4.350 0.000 0.000 0.274 254 E C -0.605 175.924 176.600 -0.117 0.000 0.977 254 E CA -0.549 55.799 56.400 -0.086 0.000 0.827 254 E CB 1.357 30.977 29.700 -0.134 0.000 1.130 254 E HN 0.445 nan 8.360 nan 0.000 0.394 255 E N 2.238 122.386 120.200 -0.087 0.000 2.491 255 E HA 0.084 4.434 4.350 0.000 0.000 0.250 255 E C 0.233 176.749 176.600 -0.139 0.000 1.061 255 E CA 1.107 57.459 56.400 -0.080 0.000 0.942 255 E CB -0.331 29.346 29.700 -0.038 0.000 0.957 255 E HN 0.782 nan 8.360 nan 0.000 0.480 256 G N 4.290 113.012 108.800 -0.130 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 -0.127 174.689 174.900 -0.140 0.000 0.998 256 G CA -0.095 44.924 45.100 -0.134 0.000 0.651 256 G HN 0.606 nan 8.290 nan 0.000 0.489 257 D N 1.369 121.674 120.400 -0.158 0.000 2.357 257 D HA 0.522 5.162 4.640 0.000 0.000 0.242 257 D C 0.485 176.704 176.300 -0.134 0.000 1.153 257 D CA 0.462 54.377 54.000 -0.142 0.000 0.918 257 D CB 0.804 41.514 40.800 -0.149 0.000 1.181 257 D HN 0.538 nan 8.370 nan 0.000 0.435 258 E N 0.150 120.288 120.200 -0.104 0.000 2.266 258 E HA 0.474 4.824 4.350 0.000 0.000 0.268 258 E C -0.663 175.902 176.600 -0.058 0.000 0.879 258 E CA -0.689 55.659 56.400 -0.086 0.000 0.762 258 E CB 2.089 31.757 29.700 -0.054 0.000 1.199 258 E HN 0.179 nan 8.360 nan 0.000 0.422 259 L N 2.723 123.919 121.223 -0.044 0.000 2.325 259 L HA 0.438 4.778 4.340 0.000 0.000 0.278 259 L C -0.313 176.680 176.870 0.205 0.000 1.023 259 L CA -0.622 54.251 54.840 0.054 0.000 0.811 259 L CB 1.385 43.444 42.059 -0.000 0.000 1.249 259 L HN 0.554 nan 8.230 nan 0.000 0.431 260 Q N 3.150 123.078 119.800 0.213 0.000 2.379 260 Q HA 0.628 4.968 4.340 0.000 0.000 0.278 260 Q C -1.572 174.388 176.000 -0.067 0.000 1.068 260 Q CA -0.877 55.039 55.803 0.189 0.000 0.816 260 Q CB 2.991 31.848 28.738 0.197 0.000 1.387 260 Q HN 0.597 nan 8.270 nan 0.000 0.413 261 L N 1.902 122.956 121.223 -0.282 0.000 2.280 261 L HA 0.875 5.215 4.340 0.000 0.000 0.287 261 L C -1.357 175.354 176.870 -0.265 0.000 1.023 261 L CA -0.514 54.057 54.840 -0.448 0.000 0.819 261 L CB 1.234 42.774 42.059 -0.866 0.000 1.212 261 L HN 0.921 nan 8.230 nan 0.000 0.420 262 A N 6.343 128.973 122.820 -0.317 0.000 2.355 262 A HA 0.699 5.019 4.320 0.000 0.000 0.317 262 A C -0.781 176.650 177.584 -0.256 0.000 1.094 262 A CA -0.573 51.105 52.037 -0.598 0.000 0.764 262 A CB 1.065 19.595 19.000 -0.784 0.000 1.230 262 A HN 0.713 nan 8.150 nan 0.000 0.448 263 I N 4.082 124.507 120.570 -0.240 0.000 2.306 263 I HA 0.273 4.443 4.170 0.000 0.000 0.288 263 I C -1.905 174.248 176.117 0.060 0.000 1.036 263 I CA -1.939 59.362 61.300 0.002 0.000 1.221 263 I CB 1.849 39.881 38.000 0.053 0.000 1.385 263 I HN 0.437 nan 8.210 nan 0.000 0.472 264 P HA 0.120 nan 4.420 nan 0.000 0.231 264 P C -0.604 176.618 177.300 -0.130 0.000 1.756 264 P CA 0.125 63.208 63.100 -0.029 0.000 0.990 264 P CB -0.100 31.606 31.700 0.010 0.000 1.973 265 R N 0.758 121.203 120.500 -0.090 0.000 2.561 265 R HA 0.282 4.622 4.340 0.000 0.000 0.266 265 R C -0.436 175.840 176.300 -0.040 0.000 1.091 265 R CA -0.753 55.306 56.100 -0.069 0.000 0.927 265 R CB 1.767 32.046 30.300 -0.036 0.000 1.240 265 R HN 0.235 nan 8.270 nan 0.000 0.449 266 E N 2.183 122.359 120.200 -0.039 0.000 2.344 266 E HA -0.001 4.349 4.350 0.000 0.000 0.270 266 E C -0.039 176.565 176.600 0.005 0.000 1.021 266 E CA -0.056 56.337 56.400 -0.012 0.000 0.887 266 E CB 0.430 30.120 29.700 -0.017 0.000 0.997 266 E HN 0.393 nan 8.360 nan 0.000 0.429 267 N N 1.598 120.309 118.700 0.017 0.000 2.688 267 N HA -0.217 4.523 4.740 0.000 0.000 0.258 267 N C -1.128 174.392 175.510 0.017 0.000 1.016 267 N CA 0.537 53.597 53.050 0.016 0.000 0.747 267 N CB -0.575 37.919 38.487 0.012 0.000 0.895 267 N HN 0.562 nan 8.380 nan 0.000 0.543 268 A N 1.328 124.162 122.820 0.022 0.000 2.483 268 A HA 0.126 4.446 4.320 0.000 0.000 0.238 268 A C 0.674 178.277 177.584 0.032 0.000 1.070 268 A CA 0.262 52.325 52.037 0.043 0.000 0.770 268 A CB 0.383 19.426 19.000 0.071 0.000 1.008 268 A HN 0.343 nan 8.150 nan 0.000 0.497 269 Q N 1.585 121.417 119.800 0.054 0.000 2.456 269 Q HA 0.425 4.765 4.340 0.000 0.000 0.234 269 Q C -0.193 175.823 176.000 0.026 0.000 1.061 269 Q CA 0.173 55.996 55.803 0.032 0.000 0.896 269 Q CB 0.421 29.182 28.738 0.038 0.000 1.233 269 Q HN 0.720 nan 8.270 nan 0.000 0.506 270 I N -2.366 118.178 120.570 -0.043 0.000 3.170 270 I HA 0.693 4.863 4.170 0.000 0.000 0.312 270 I C -0.107 175.945 176.117 -0.108 0.000 1.085 270 I CA -1.146 60.076 61.300 -0.130 0.000 0.999 270 I CB 2.136 39.983 38.000 -0.255 0.000 1.233 270 I HN 0.123 nan 8.210 nan 0.000 0.467 271 S N 1.351 116.974 115.700 -0.129 0.000 2.525 271 S HA 0.575 5.045 4.470 0.000 0.000 0.290 271 S C 0.012 174.560 174.600 -0.086 0.000 1.152 271 S CA -0.785 57.369 58.200 -0.077 0.000 1.072 271 S CB 0.921 64.092 63.200 -0.048 0.000 1.027 271 S HN 0.625 nan 8.310 nan 0.000 0.500 272 L N 3.197 124.386 121.223 -0.056 0.000 2.928 272 L HA 0.356 4.696 4.340 0.000 0.000 0.246 272 L C -0.359 176.515 176.870 0.007 0.000 1.239 272 L CA -0.266 54.543 54.840 -0.052 0.000 1.035 272 L CB 0.026 42.044 42.059 -0.069 0.000 1.360 272 L HN 0.528 nan 8.230 nan 0.000 0.529 273 D N 0.695 121.112 120.400 0.030 0.000 2.308 273 D HA 0.106 4.746 4.640 0.000 0.000 0.251 273 D C 1.246 177.621 176.300 0.125 0.000 1.127 273 D CA 0.114 54.154 54.000 0.067 0.000 0.876 273 D CB 2.262 43.098 40.800 0.061 0.000 1.176 273 D HN 0.169 nan 8.370 nan 0.000 0.446 274 G N 1.685 110.571 108.800 0.144 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 0.823 175.876 174.900 0.255 0.000 1.128 274 G CA 0.294 45.521 45.100 0.212 0.000 0.774 274 G HN 0.502 nan 8.290 nan 0.000 0.543 275 D N -0.796 119.731 120.400 0.212 0.000 2.369 275 D HA 0.093 4.733 4.640 0.000 0.000 0.211 275 D C 1.440 177.946 176.300 0.343 0.000 1.077 275 D CA -0.079 54.049 54.000 0.213 0.000 0.842 275 D CB 0.402 41.274 40.800 0.121 0.000 0.947 275 D HN 0.167 nan 8.370 nan 0.000 0.509 276 V N -0.613 119.505 119.914 0.340 0.000 3.408 276 V HA 0.188 4.308 4.120 0.000 0.000 0.263 276 V C -0.249 175.918 176.094 0.121 0.000 1.503 276 V CA 0.755 63.208 62.300 0.254 0.000 1.046 276 V CB 0.983 32.881 31.823 0.124 0.000 0.851 276 V HN 0.125 nan 8.190 nan 0.000 0.435 277 T N 3.025 117.682 114.554 0.173 0.000 2.963 277 T HA 0.608 4.958 4.350 0.000 0.000 0.328 277 T C -0.973 173.917 174.700 0.317 0.000 1.048 277 T CA -0.180 61.940 62.100 0.034 0.000 1.033 277 T CB 0.459 69.317 68.868 -0.018 0.000 1.010 277 T HN 0.328 nan 8.240 nan 0.000 0.469 278 F N 1.096 121.207 119.950 0.268 0.000 2.664 278 F HA 0.932 5.459 4.527 0.000 0.000 0.317 278 F C -1.717 174.065 175.800 -0.029 0.000 1.108 278 F CA -2.039 56.077 58.000 0.194 0.000 0.957 278 F CB 1.399 40.509 39.000 0.184 0.000 1.365 278 F HN 0.325 nan 8.300 nan 0.000 0.475 279 F N 0.706 120.418 119.950 -0.397 0.000 2.605 279 F HA 0.819 5.346 4.527 0.000 0.000 0.320 279 F C -0.766 174.603 175.800 -0.718 0.000 1.159 279 F CA -1.097 56.473 58.000 -0.717 0.000 0.999 279 F CB 1.789 40.035 39.000 -1.257 0.000 1.258 279 F HN 0.993 nan 8.300 nan 0.000 0.464 280 G N 2.484 110.538 108.800 -1.244 0.000 2.660 280 G HA2 0.842 4.802 3.960 0.000 0.000 0.290 280 G HA3 0.842 4.802 3.960 0.000 0.000 0.290 280 G C -2.375 171.829 174.900 -1.160 0.000 1.432 280 G CA -0.389 43.961 45.100 -1.249 0.000 0.807 280 G HN 1.156 nan 8.290 nan 0.000 0.485 281 A N -0.504 122.003 122.820 -0.521 0.000 2.475 281 A HA 0.833 5.153 4.320 0.000 0.000 0.301 281 A C -1.722 175.969 177.584 0.178 0.000 1.059 281 A CA -0.620 51.333 52.037 -0.141 0.000 0.710 281 A CB 2.094 20.955 19.000 -0.232 0.000 1.288 281 A HN 1.749 nan 8.150 nan 0.000 0.408 282 L N 0.939 122.393 121.223 0.386 0.000 2.385 282 L HA 0.633 4.973 4.340 0.000 0.000 0.273 282 L C -0.303 176.753 176.870 0.309 0.000 0.990 282 L CA -0.362 54.695 54.840 0.362 0.000 0.821 282 L CB 1.756 44.059 42.059 0.406 0.000 1.279 282 L HN 0.699 nan 8.230 nan 0.000 0.412 283 K N 5.257 125.724 120.400 0.111 0.000 2.276 283 K HA 0.484 4.804 4.320 0.000 0.000 0.285 283 K C -0.963 175.532 176.600 -0.175 0.000 1.062 283 K CA -0.458 55.630 56.287 -0.331 0.000 0.918 283 K CB 0.520 32.745 32.500 -0.458 0.000 1.055 283 K HN 0.747 nan 8.250 nan 0.000 0.477 284 L N 5.228 126.352 121.223 -0.165 0.000 2.417 284 L HA 0.205 4.545 4.340 0.000 0.000 0.268 284 L C 0.644 177.472 176.870 -0.070 0.000 1.158 284 L CA -0.622 54.185 54.840 -0.054 0.000 0.819 284 L CB 0.430 42.498 42.059 0.016 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 4.340 4.340 0.000 0.000 0.249 285 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 285 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502