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 1qqr_1_C DATA FIRST_RESID 151 DATA SEQUENCE IQNQAKSVDV EYTVQFTPLN PDDDFRPGLK LTKLLKTLAI GDTITSQELL DATA SEQUENCE AQAQSILNKN HPGYTIYERD SSIVTHDNDI FRTILPMDQE FTYRVKNREQ DATA SEQUENCE AYRINKKSGL NEEINNTDLI SEKYYVLKKG EKPYDPFD 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 151 I HA 0.000 nan 4.170 nan 0.000 0.288 151 I C 0.000 176.115 176.117 -0.004 0.000 1.063 151 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 151 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 152 Q N 2.965 122.765 119.800 0.001 0.000 2.402 152 Q HA 0.217 4.571 4.340 0.024 0.000 0.206 152 Q C 0.185 176.182 176.000 -0.005 0.000 0.919 152 Q CA 0.816 56.617 55.803 -0.003 0.000 0.923 152 Q CB 0.416 29.153 28.738 -0.001 0.000 1.048 152 Q HN 0.539 nan 8.270 nan 0.000 0.515 153 N N 0.518 119.219 118.700 0.002 0.000 2.884 153 N HA 0.005 4.759 4.740 0.024 0.000 0.211 153 N C -1.858 173.658 175.510 0.011 0.000 1.442 153 N CA -0.200 52.850 53.050 0.000 0.000 0.757 153 N CB 0.452 38.934 38.487 -0.008 0.000 1.461 153 N HN 0.157 nan 8.380 nan 0.000 0.557 154 Q N 1.315 121.119 119.800 0.007 0.000 2.368 154 Q HA 0.153 4.507 4.340 0.024 0.000 0.331 154 Q C 0.062 176.072 176.000 0.017 0.000 1.086 154 Q CA 0.364 56.173 55.803 0.009 0.000 1.031 154 Q CB 0.477 29.215 28.738 0.001 0.000 1.125 154 Q HN 0.580 nan 8.270 nan 0.000 0.389 155 A N 4.523 127.357 122.820 0.024 0.000 2.531 155 A HA -0.033 4.301 4.320 0.024 0.000 0.236 155 A C 0.418 178.017 177.584 0.025 0.000 1.062 155 A CA 0.265 52.322 52.037 0.033 0.000 0.760 155 A CB 0.371 19.396 19.000 0.041 0.000 0.995 155 A HN 0.963 nan 8.150 nan 0.000 0.501 156 K N 0.583 121.000 120.400 0.028 0.000 2.228 156 K HA 0.039 4.373 4.320 0.024 0.000 0.202 156 K C 0.555 177.169 176.600 0.024 0.000 1.051 156 K CA 1.256 57.556 56.287 0.022 0.000 0.960 156 K CB -0.089 32.424 32.500 0.022 0.000 0.743 156 K HN 0.892 nan 8.250 nan 0.000 0.458 157 S N -1.293 114.426 115.700 0.032 0.000 2.636 157 S HA 0.489 4.974 4.470 0.024 0.000 0.266 157 S C -1.338 173.291 174.600 0.048 0.000 1.147 157 S CA -1.149 57.072 58.200 0.035 0.000 0.815 157 S CB 1.819 65.038 63.200 0.033 0.000 1.119 157 S HN -0.189 nan 8.310 nan 0.000 0.470 158 V N 1.690 121.638 119.914 0.056 0.000 2.655 158 V HA 0.435 4.570 4.120 0.024 0.000 0.301 158 V C -1.542 174.599 176.094 0.078 0.000 1.082 158 V CA -0.707 61.639 62.300 0.075 0.000 0.899 158 V CB 1.851 33.734 31.823 0.100 0.000 1.014 158 V HN 0.948 nan 8.190 nan 0.000 0.429 159 D N 3.247 123.690 120.400 0.072 0.000 2.348 159 D HA 0.319 4.973 4.640 0.024 0.000 0.253 159 D C -0.219 176.133 176.300 0.087 0.000 1.161 159 D CA 0.113 54.154 54.000 0.068 0.000 0.876 159 D CB 2.177 43.010 40.800 0.055 0.000 1.160 159 D HN 0.253 nan 8.370 nan 0.000 0.459 160 V N 3.815 123.786 119.914 0.095 0.000 2.318 160 V HA 0.144 4.278 4.120 0.024 0.000 0.271 160 V C 0.533 176.691 176.094 0.108 0.000 1.030 160 V CA -0.572 61.799 62.300 0.118 0.000 0.844 160 V CB 0.839 32.750 31.823 0.147 0.000 1.015 160 V HN 0.343 nan 8.190 nan 0.000 0.460 161 E N 3.206 123.464 120.200 0.097 0.000 2.248 161 E HA 0.526 4.890 4.350 0.024 0.000 0.272 161 E C -1.497 175.200 176.600 0.162 0.000 1.008 161 E CA -0.660 55.802 56.400 0.104 0.000 0.856 161 E CB 2.311 32.045 29.700 0.056 0.000 1.120 161 E HN 0.614 nan 8.360 nan 0.000 0.397 162 Y N 0.467 120.770 120.300 0.005 0.000 2.477 162 Y HA 0.387 4.950 4.550 0.023 0.000 0.347 162 Y C -0.975 174.917 175.900 -0.012 0.000 0.981 162 Y CA -0.405 57.696 58.100 0.001 0.000 1.033 162 Y CB 2.315 40.791 38.460 0.027 0.000 1.245 162 Y HN 0.454 nan 8.280 nan 0.000 0.455 163 T N 5.561 119.724 114.554 -0.652 0.000 2.952 163 T HA 0.627 4.991 4.350 0.024 0.000 0.305 163 T C -2.300 171.934 174.700 -0.778 0.000 1.064 163 T CA -0.550 61.234 62.100 -0.527 0.000 1.008 163 T CB 0.972 69.674 68.868 -0.277 0.000 1.078 163 T HN 0.653 nan 8.240 nan 0.000 0.459 164 V N 4.978 124.543 119.914 -0.582 0.000 2.760 164 V HA 0.680 4.815 4.120 0.024 0.000 0.309 164 V C -1.014 174.742 176.094 -0.564 0.000 1.077 164 V CA -0.540 61.426 62.300 -0.558 0.000 0.910 164 V CB 1.989 33.532 31.823 -0.468 0.000 1.008 164 V HN 0.967 nan 8.190 nan 0.000 0.424 165 Q N 4.539 124.050 119.800 -0.481 0.000 2.312 165 Q HA 0.542 4.896 4.340 0.024 0.000 0.263 165 Q C -1.906 173.858 176.000 -0.393 0.000 0.995 165 Q CA -0.566 55.017 55.803 -0.367 0.000 0.853 165 Q CB 1.820 30.431 28.738 -0.211 0.000 1.300 165 Q HN 0.739 nan 8.270 nan 0.000 0.448 166 F N 1.280 121.257 119.950 0.045 0.000 2.458 166 F HA 0.378 4.920 4.527 0.025 0.000 0.336 166 F C 0.006 175.730 175.800 -0.128 0.000 1.114 166 F CA -0.731 57.278 58.000 0.014 0.000 0.987 166 F CB 2.301 41.367 39.000 0.110 0.000 1.130 166 F HN 0.307 nan 8.300 nan 0.000 0.458 167 T N 4.987 119.516 114.554 -0.042 0.000 2.833 167 T HA 0.288 4.652 4.350 0.024 0.000 0.297 167 T C -2.722 171.896 174.700 -0.136 0.000 1.015 167 T CA -1.559 60.445 62.100 -0.160 0.000 0.963 167 T CB 1.303 70.041 68.868 -0.218 0.000 0.955 167 T HN 0.215 nan 8.240 nan 0.000 0.449 168 P HA 0.158 nan 4.420 nan 0.000 0.276 168 P C 0.557 177.837 177.300 -0.033 0.000 1.230 168 P CA -0.560 62.361 63.100 -0.298 0.000 0.776 168 P CB 0.982 32.316 31.700 -0.611 0.000 0.888 169 L N 2.184 123.421 121.223 0.024 0.000 2.201 169 L HA -0.092 4.262 4.340 0.024 0.000 0.212 169 L C 0.924 177.771 176.870 -0.038 0.000 1.105 169 L CA 1.634 56.461 54.840 -0.021 0.000 0.775 169 L CB -1.927 40.059 42.059 -0.121 0.000 0.913 169 L HN 0.572 nan 8.230 nan 0.000 0.440 170 N N -1.011 117.674 118.700 -0.026 0.000 2.446 170 N HA 0.363 5.117 4.740 0.024 0.000 0.265 170 N C -2.731 172.775 175.510 -0.006 0.000 0.975 170 N CA -1.876 51.162 53.050 -0.020 0.000 0.928 170 N CB 0.521 39.004 38.487 -0.008 0.000 1.160 170 N HN -0.209 nan 8.380 nan 0.000 0.495 171 P HA -0.066 nan 4.420 nan 0.000 0.257 171 P C -1.057 176.276 177.300 0.055 0.000 1.153 171 P CA 0.816 63.918 63.100 0.003 0.000 0.762 171 P CB 0.283 31.977 31.700 -0.010 0.000 0.743 172 D N 2.733 123.189 120.400 0.093 0.000 2.788 172 D HA 0.071 4.725 4.640 0.024 0.000 0.247 172 D C 0.305 176.746 176.300 0.235 0.000 1.236 172 D CA -0.414 53.710 54.000 0.206 0.000 0.898 172 D CB 1.141 42.156 40.800 0.358 0.000 1.401 172 D HN 0.121 nan 8.370 nan 0.000 0.549 173 D N 1.857 122.359 120.400 0.170 0.000 2.263 173 D HA -0.127 4.528 4.640 0.024 0.000 0.208 173 D C 0.756 177.139 176.300 0.138 0.000 0.971 173 D CA 0.771 54.850 54.000 0.132 0.000 0.867 173 D CB 0.417 41.267 40.800 0.085 0.000 0.929 173 D HN 0.553 nan 8.370 nan 0.000 0.492 174 D N -0.195 120.299 120.400 0.157 0.000 2.378 174 D HA -0.089 4.566 4.640 0.024 0.000 0.222 174 D C 0.119 176.409 176.300 -0.017 0.000 0.980 174 D CA 0.337 54.362 54.000 0.043 0.000 0.907 174 D CB -0.006 40.794 40.800 -0.001 0.000 0.899 174 D HN 0.217 nan 8.370 nan 0.000 0.527 175 F N 1.529 121.518 119.950 0.065 0.000 2.395 175 F HA 0.201 4.742 4.527 0.024 0.000 0.347 175 F C 1.001 176.826 175.800 0.042 0.000 1.157 175 F CA -0.716 57.310 58.000 0.044 0.000 1.272 175 F CB 0.164 39.103 39.000 -0.102 0.000 1.607 175 F HN -0.392 nan 8.300 nan 0.000 0.571 176 R N 4.597 125.182 120.500 0.141 0.000 2.370 176 R HA 0.199 4.553 4.340 0.024 0.000 0.309 176 R C -2.161 174.192 176.300 0.087 0.000 1.059 176 R CA -1.280 54.874 56.100 0.091 0.000 0.981 176 R CB 0.361 30.689 30.300 0.047 0.000 0.972 176 R HN 0.217 nan 8.270 nan 0.000 0.437 177 P HA 0.147 nan 4.420 nan 0.000 0.274 177 P C 0.129 177.445 177.300 0.026 0.000 1.231 177 P CA 0.257 63.386 63.100 0.048 0.000 0.790 177 P CB 1.241 32.962 31.700 0.036 0.000 0.951 178 G N 0.167 108.974 108.800 0.011 0.000 2.184 178 G HA2 -0.203 3.772 3.960 0.024 0.000 0.206 178 G HA3 -0.203 3.772 3.960 0.024 0.000 0.206 178 G C -0.175 174.722 174.900 -0.006 0.000 0.995 178 G CA -0.130 44.969 45.100 -0.002 0.000 0.651 178 G HN 0.650 nan 8.290 nan 0.000 0.511 179 L N 1.359 122.583 121.223 0.002 0.000 2.578 179 L HA 0.527 4.882 4.340 0.024 0.000 0.279 179 L C 0.546 177.401 176.870 -0.024 0.000 1.227 179 L CA 0.960 55.799 54.840 -0.002 0.000 0.900 179 L CB 0.533 42.602 42.059 0.016 0.000 1.144 179 L HN 0.248 nan 8.230 nan 0.000 0.496 180 K N 6.661 127.047 120.400 -0.024 0.000 2.675 180 K HA 0.489 4.824 4.320 0.024 0.000 0.224 180 K C -1.924 174.658 176.600 -0.030 0.000 1.003 180 K CA -0.467 55.799 56.287 -0.035 0.000 1.034 180 K CB 0.414 32.895 32.500 -0.031 0.000 1.218 180 K HN 0.738 nan 8.250 nan 0.000 0.507 181 L N 2.162 123.364 121.223 -0.036 0.000 2.465 181 L HA 0.554 4.908 4.340 0.024 0.000 0.257 181 L C -0.991 175.861 176.870 -0.031 0.000 0.988 181 L CA -0.547 54.279 54.840 -0.023 0.000 0.827 181 L CB 2.719 44.774 42.059 -0.007 0.000 1.397 181 L HN 0.732 nan 8.230 nan 0.000 0.410 182 T N -0.670 113.878 114.554 -0.010 0.000 2.906 182 T HA 0.522 4.887 4.350 0.024 0.000 0.295 182 T C -1.032 173.693 174.700 0.043 0.000 1.061 182 T CA -0.828 61.272 62.100 0.001 0.000 1.000 182 T CB 2.346 71.210 68.868 -0.005 0.000 1.103 182 T HN 0.591 nan 8.240 nan 0.000 0.486 183 K N 1.921 122.376 120.400 0.091 0.000 2.345 183 K HA 0.573 4.907 4.320 0.024 0.000 0.255 183 K C -1.164 175.503 176.600 0.111 0.000 0.934 183 K CA -1.125 55.225 56.287 0.105 0.000 0.801 183 K CB 1.799 34.386 32.500 0.146 0.000 1.137 183 K HN 0.604 nan 8.250 nan 0.000 0.424 184 L N 5.700 126.968 121.223 0.076 0.000 2.369 184 L HA 0.090 4.445 4.340 0.024 0.000 0.279 184 L C 0.393 177.301 176.870 0.064 0.000 1.108 184 L CA -0.029 54.852 54.840 0.069 0.000 0.852 184 L CB 0.475 42.564 42.059 0.049 0.000 1.169 184 L HN 0.881 nan 8.230 nan 0.000 0.452 185 L N 5.058 126.324 121.223 0.071 0.000 1.993 185 L HA 0.099 4.453 4.340 0.024 0.000 0.206 185 L C 0.785 177.675 176.870 0.033 0.000 1.074 185 L CA 1.536 56.399 54.840 0.038 0.000 0.746 185 L CB -0.474 41.607 42.059 0.037 0.000 0.896 185 L HN 0.875 nan 8.230 nan 0.000 0.435 186 K N -3.671 116.757 120.400 0.046 0.000 2.772 186 K HA 0.262 4.596 4.320 0.024 0.000 0.292 186 K C -1.222 175.408 176.600 0.050 0.000 1.049 186 K CA -0.665 55.646 56.287 0.040 0.000 0.846 186 K CB 0.452 32.971 32.500 0.032 0.000 1.514 186 K HN -0.276 nan 8.250 nan 0.000 0.373 187 T N 2.027 116.606 114.554 0.042 0.000 2.733 187 T HA 0.480 4.844 4.350 0.024 0.000 0.294 187 T C -0.243 174.482 174.700 0.042 0.000 0.956 187 T CA -0.548 61.578 62.100 0.044 0.000 0.987 187 T CB 0.092 68.981 68.868 0.036 0.000 0.920 187 T HN 0.319 nan 8.240 nan 0.000 0.470 188 L N 1.818 123.071 121.223 0.050 0.000 2.256 188 L HA 0.902 5.256 4.340 0.024 0.000 0.261 188 L C 0.165 177.056 176.870 0.035 0.000 1.022 188 L CA -1.398 53.466 54.840 0.041 0.000 0.828 188 L CB 1.565 43.654 42.059 0.049 0.000 1.374 188 L HN 0.616 nan 8.230 nan 0.000 0.436 189 A N 0.548 123.380 122.820 0.020 0.000 2.311 189 A HA 0.658 4.993 4.320 0.024 0.000 0.334 189 A C -0.312 177.271 177.584 -0.002 0.000 1.139 189 A CA -0.694 51.350 52.037 0.012 0.000 0.830 189 A CB 0.690 19.693 19.000 0.006 0.000 1.234 189 A HN 0.444 nan 8.150 nan 0.000 0.483 190 I N 0.981 121.548 120.570 -0.004 0.000 2.919 190 I HA 0.107 4.291 4.170 0.024 0.000 0.303 190 I C 1.622 177.714 176.117 -0.041 0.000 1.221 190 I CA 2.336 63.622 61.300 -0.024 0.000 1.444 190 I CB -1.005 36.983 38.000 -0.020 0.000 1.331 190 I HN 1.278 nan 8.210 nan 0.000 0.572 191 G N 4.755 113.511 108.800 -0.073 0.000 2.299 191 G HA2 -0.224 3.751 3.960 0.024 0.000 0.237 191 G HA3 -0.224 3.751 3.960 0.024 0.000 0.237 191 G C 0.222 175.073 174.900 -0.081 0.000 1.027 191 G CA 0.074 45.128 45.100 -0.077 0.000 0.619 191 G HN 0.572 nan 8.290 nan 0.000 0.513 192 D N 1.657 122.018 120.400 -0.065 0.000 2.362 192 D HA 0.489 5.143 4.640 0.024 0.000 0.238 192 D C 1.137 177.386 176.300 -0.084 0.000 1.212 192 D CA 1.326 55.296 54.000 -0.050 0.000 0.902 192 D CB 0.870 41.658 40.800 -0.019 0.000 1.180 192 D HN 0.649 nan 8.370 nan 0.000 0.445 193 T N -2.041 112.486 114.554 -0.044 0.000 2.932 193 T HA 0.784 5.148 4.350 0.024 0.000 0.289 193 T C 0.020 174.740 174.700 0.035 0.000 1.039 193 T CA -0.894 61.186 62.100 -0.033 0.000 1.024 193 T CB 1.087 69.948 68.868 -0.012 0.000 1.090 193 T HN 0.267 nan 8.240 nan 0.000 0.496 194 I N 2.017 122.648 120.570 0.101 0.000 2.571 194 I HA 0.389 4.573 4.170 0.024 0.000 0.289 194 I C 0.136 176.359 176.117 0.177 0.000 1.115 194 I CA -0.852 60.540 61.300 0.154 0.000 1.045 194 I CB 2.623 40.778 38.000 0.258 0.000 1.238 194 I HN 1.010 nan 8.210 nan 0.000 0.424 195 T N 0.384 114.985 114.554 0.079 0.000 2.943 195 T HA 0.269 4.634 4.350 0.024 0.000 0.284 195 T C 1.141 175.760 174.700 -0.135 0.000 1.015 195 T CA -0.303 61.791 62.100 -0.010 0.000 1.042 195 T CB 1.753 70.592 68.868 -0.048 0.000 1.055 195 T HN 0.632 nan 8.240 nan 0.000 0.500 196 S N 1.305 116.699 115.700 -0.511 0.000 2.400 196 S HA -0.223 4.261 4.470 0.024 0.000 0.232 196 S C 1.875 176.322 174.600 -0.256 0.000 1.025 196 S CA 0.992 58.763 58.200 -0.714 0.000 0.993 196 S CB -0.714 61.656 63.200 -1.384 0.000 0.808 196 S HN 0.762 nan 8.310 nan 0.000 0.478 197 Q N 1.386 121.073 119.800 -0.189 0.000 2.084 197 Q HA -0.017 4.338 4.340 0.024 0.000 0.202 197 Q C 2.255 178.220 176.000 -0.059 0.000 0.978 197 Q CA 1.678 57.425 55.803 -0.094 0.000 0.844 197 Q CB -0.318 28.375 28.738 -0.076 0.000 0.898 197 Q HN 0.710 nan 8.270 nan 0.000 0.426 198 E N -0.057 120.109 120.200 -0.057 0.000 2.110 198 E HA -0.148 4.217 4.350 0.024 0.000 0.193 198 E C 1.867 178.433 176.600 -0.055 0.000 0.988 198 E CA 0.791 57.164 56.400 -0.044 0.000 0.804 198 E CB -0.050 29.634 29.700 -0.027 0.000 0.745 198 E HN 0.327 nan 8.360 nan 0.000 0.458 199 L N 0.404 121.612 121.223 -0.025 0.000 2.056 199 L HA -0.160 4.194 4.340 0.024 0.000 0.207 199 L C 2.532 179.431 176.870 0.048 0.000 1.078 199 L CA 0.351 55.189 54.840 -0.005 0.000 0.749 199 L CB -0.366 41.805 42.059 0.186 0.000 0.901 199 L HN 0.208 nan 8.230 nan 0.000 0.433 200 L N 0.590 121.859 121.223 0.077 0.000 2.042 200 L HA -0.163 4.192 4.340 0.024 0.000 0.210 200 L C 2.589 179.436 176.870 -0.038 0.000 1.076 200 L CA 2.095 56.957 54.840 0.037 0.000 0.749 200 L CB -0.789 41.295 42.059 0.042 0.000 0.893 200 L HN 0.145 nan 8.230 nan 0.000 0.432 201 A N -1.192 121.606 122.820 -0.036 0.000 1.930 201 A HA -0.234 4.101 4.320 0.024 0.000 0.217 201 A C 2.252 179.810 177.584 -0.044 0.000 1.175 201 A CA 1.563 53.577 52.037 -0.039 0.000 0.627 201 A CB -0.593 18.385 19.000 -0.037 0.000 0.815 201 A HN 0.586 nan 8.150 nan 0.000 0.443 202 Q N -0.043 119.712 119.800 -0.076 0.000 2.046 202 Q HA 0.024 4.378 4.340 0.024 0.000 0.200 202 Q C 2.069 178.067 176.000 -0.003 0.000 0.975 202 Q CA 2.132 57.870 55.803 -0.108 0.000 0.836 202 Q CB -0.610 27.935 28.738 -0.322 0.000 0.896 202 Q HN 0.519 nan 8.270 nan 0.000 0.428 203 A N -0.005 122.842 122.820 0.046 0.000 1.877 203 A HA -0.235 4.099 4.320 0.024 0.000 0.216 203 A C 2.087 179.766 177.584 0.158 0.000 1.186 203 A CA 1.787 53.949 52.037 0.209 0.000 0.620 203 A CB -0.836 18.172 19.000 0.014 0.000 0.822 203 A HN 0.487 nan 8.150 nan 0.000 0.443 204 Q N 0.214 120.008 119.800 -0.010 0.000 2.084 204 Q HA -0.145 4.209 4.340 0.024 0.000 0.202 204 Q C 2.248 178.248 176.000 -0.001 0.000 0.978 204 Q CA 2.285 58.063 55.803 -0.041 0.000 0.844 204 Q CB -0.576 28.130 28.738 -0.053 0.000 0.898 204 Q HN 0.580 nan 8.270 nan 0.000 0.426 205 S N -0.929 114.783 115.700 0.020 0.000 2.382 205 S HA -0.100 4.385 4.470 0.024 0.000 0.228 205 S C 1.822 176.458 174.600 0.062 0.000 1.027 205 S CA 1.304 59.521 58.200 0.028 0.000 0.991 205 S CB -0.314 62.897 63.200 0.018 0.000 0.823 205 S HN 0.510 nan 8.310 nan 0.000 0.469 206 I N 0.726 121.375 120.570 0.131 0.000 2.439 206 I HA -0.069 4.115 4.170 0.024 0.000 0.251 206 I C 2.235 178.459 176.117 0.178 0.000 1.139 206 I CA 0.530 61.949 61.300 0.198 0.000 1.438 206 I CB -0.244 37.959 38.000 0.340 0.000 1.085 206 I HN 0.316 nan 8.210 nan 0.000 0.427 207 L N 0.964 122.226 121.223 0.065 0.000 2.093 207 L HA -0.172 4.182 4.340 0.024 0.000 0.208 207 L C 1.941 178.781 176.870 -0.050 0.000 1.085 207 L CA 1.938 56.653 54.840 -0.209 0.000 0.755 207 L CB -0.855 40.895 42.059 -0.515 0.000 0.904 207 L HN 0.222 nan 8.230 nan 0.000 0.435 208 N N -1.019 117.672 118.700 -0.014 0.000 2.104 208 N HA -0.194 4.560 4.740 0.024 0.000 0.190 208 N C 1.529 177.041 175.510 0.003 0.000 1.024 208 N CA 1.089 54.142 53.050 0.005 0.000 0.853 208 N CB 0.000 38.490 38.487 0.005 0.000 1.008 208 N HN 0.246 nan 8.380 nan 0.000 0.424 209 K N 0.947 121.351 120.400 0.007 0.000 2.031 209 K HA 0.019 4.353 4.320 0.024 0.000 0.205 209 K C 1.341 177.908 176.600 -0.057 0.000 1.049 209 K CA 1.000 57.280 56.287 -0.011 0.000 0.939 209 K CB -0.387 32.117 32.500 0.007 0.000 0.717 209 K HN 0.261 nan 8.250 nan 0.000 0.438 210 N N 0.372 119.027 118.700 -0.074 0.000 2.395 210 N HA -0.054 4.700 4.740 0.024 0.000 0.175 210 N C 0.059 175.235 175.510 -0.556 0.000 1.029 210 N CA 0.742 53.631 53.050 -0.269 0.000 0.897 210 N CB 0.072 38.422 38.487 -0.230 0.000 0.991 210 N HN 0.336 nan 8.380 nan 0.000 0.441 211 H N -0.243 118.736 119.070 -0.152 0.000 2.511 211 H HA 0.259 4.829 4.556 0.024 0.000 0.228 211 H C -2.436 172.904 175.328 0.019 0.000 1.424 211 H CA -1.443 54.505 56.048 -0.165 0.000 1.321 211 H CB 0.878 30.414 29.762 -0.377 0.000 1.720 211 H HN 0.081 nan 8.280 nan 0.000 0.512 212 P HA 0.050 nan 4.420 nan 0.000 0.266 212 P C 1.118 178.518 177.300 0.168 0.000 1.195 212 P CA 1.291 64.449 63.100 0.097 0.000 0.768 212 P CB 1.273 32.996 31.700 0.039 0.000 0.838 213 G N 0.847 109.720 108.800 0.122 0.000 2.213 213 G HA2 -0.203 3.772 3.960 0.024 0.000 0.226 213 G HA3 -0.203 3.772 3.960 0.024 0.000 0.226 213 G C -0.438 174.455 174.900 -0.012 0.000 0.992 213 G CA -0.350 44.786 45.100 0.060 0.000 0.632 213 G HN 0.492 nan 8.290 nan 0.000 0.511 214 Y N 0.292 120.614 120.300 0.037 0.000 2.528 214 Y HA 0.762 5.327 4.550 0.024 0.000 0.335 214 Y C 0.604 176.488 175.900 -0.026 0.000 1.093 214 Y CA 0.104 58.217 58.100 0.021 0.000 1.134 214 Y CB 2.383 40.881 38.460 0.064 0.000 1.253 214 Y HN 0.120 nan 8.280 nan 0.000 0.478 215 T N 2.711 117.343 114.554 0.129 0.000 2.909 215 T HA 0.499 4.864 4.350 0.024 0.000 0.299 215 T C -0.900 173.851 174.700 0.086 0.000 1.073 215 T CA -0.723 61.414 62.100 0.062 0.000 0.999 215 T CB 0.500 69.393 68.868 0.043 0.000 1.098 215 T HN 0.369 nan 8.240 nan 0.000 0.477 216 I N 4.600 125.190 120.570 0.033 0.000 2.752 216 I HA 0.087 4.271 4.170 0.024 0.000 0.287 216 I C 0.645 176.872 176.117 0.183 0.000 1.188 216 I CA 0.359 61.705 61.300 0.075 0.000 1.427 216 I CB 0.608 38.577 38.000 -0.051 0.000 1.365 216 I HN 0.834 nan 8.210 nan 0.000 0.585 217 Y N 5.921 126.311 120.300 0.149 0.000 2.447 217 Y HA 0.145 4.710 4.550 0.024 0.000 0.286 217 Y C 0.552 176.557 175.900 0.175 0.000 1.153 217 Y CA 0.437 58.615 58.100 0.131 0.000 1.241 217 Y CB 0.599 39.138 38.460 0.132 0.000 1.284 217 Y HN 0.679 nan 8.280 nan 0.000 0.520 218 E N -0.075 120.218 120.200 0.156 0.000 2.388 218 E HA 0.244 4.608 4.350 0.024 0.000 0.280 218 E C -1.429 175.366 176.600 0.325 0.000 1.019 218 E CA -1.051 55.417 56.400 0.113 0.000 0.806 218 E CB 1.248 30.861 29.700 -0.144 0.000 1.246 218 E HN 0.140 nan 8.360 nan 0.000 0.443 219 R N 1.312 121.936 120.500 0.207 0.000 2.347 219 R HA 0.059 4.413 4.340 0.024 0.000 0.304 219 R C -0.287 175.985 176.300 -0.046 0.000 1.072 219 R CA 0.285 56.324 56.100 -0.102 0.000 0.980 219 R CB 0.628 30.846 30.300 -0.137 0.000 0.986 219 R HN 0.739 nan 8.270 nan 0.000 0.448 220 D N 1.409 121.725 120.400 -0.140 0.000 2.262 220 D HA 0.009 4.664 4.640 0.024 0.000 0.212 220 D C -0.717 175.530 176.300 -0.088 0.000 0.964 220 D CA 0.777 54.755 54.000 -0.038 0.000 0.875 220 D CB 0.485 41.212 40.800 -0.121 0.000 0.996 220 D HN 0.538 nan 8.370 nan 0.000 0.497 221 S N -1.922 113.667 115.700 -0.185 0.000 2.565 221 S HA 0.636 5.121 4.470 0.024 0.000 0.274 221 S C -1.208 173.271 174.600 -0.202 0.000 1.144 221 S CA -0.993 57.112 58.200 -0.159 0.000 0.849 221 S CB 1.632 64.754 63.200 -0.131 0.000 1.103 221 S HN -0.106 nan 8.310 nan 0.000 0.455 222 S N 1.196 116.789 115.700 -0.180 0.000 2.571 222 S HA 0.786 5.270 4.470 0.024 0.000 0.284 222 S C -1.125 173.337 174.600 -0.230 0.000 1.128 222 S CA -0.652 57.438 58.200 -0.184 0.000 0.970 222 S CB 1.236 64.344 63.200 -0.154 0.000 1.039 222 S HN 0.863 nan 8.310 nan 0.000 0.485 223 I N 2.531 122.970 120.570 -0.219 0.000 2.802 223 I HA 0.648 4.833 4.170 0.024 0.000 0.298 223 I C -1.714 174.236 176.117 -0.277 0.000 1.176 223 I CA -0.840 60.320 61.300 -0.232 0.000 1.025 223 I CB 1.779 39.666 38.000 -0.188 0.000 1.243 223 I HN 0.409 nan 8.210 nan 0.000 0.424 224 V N 4.726 124.435 119.914 -0.342 0.000 2.407 224 V HA 0.394 4.529 4.120 0.024 0.000 0.291 224 V C -0.095 175.656 176.094 -0.572 0.000 1.018 224 V CA -0.555 61.457 62.300 -0.480 0.000 0.842 224 V CB 1.460 32.864 31.823 -0.698 0.000 0.996 224 V HN 0.758 nan 8.190 nan 0.000 0.426 225 T N 3.725 118.006 114.554 -0.454 0.000 2.767 225 T HA 0.491 4.855 4.350 0.024 0.000 0.284 225 T C -0.485 173.970 174.700 -0.408 0.000 0.973 225 T CA -0.327 61.548 62.100 -0.375 0.000 0.996 225 T CB 0.004 68.755 68.868 -0.195 0.000 0.927 225 T HN 0.775 nan 8.240 nan 0.000 0.456 226 H N 4.897 123.968 119.070 0.002 0.000 2.594 226 H HA 0.354 4.924 4.556 0.023 0.000 0.304 226 H C 0.883 176.227 175.328 0.027 0.000 1.068 226 H CA -0.403 55.663 56.048 0.031 0.000 1.308 226 H CB 0.567 30.367 29.762 0.064 0.000 1.409 226 H HN 0.785 nan 8.280 nan 0.000 0.460 227 D N 2.070 122.535 120.400 0.109 0.000 3.574 227 D HA -0.350 4.304 4.640 0.024 0.000 0.153 227 D C 0.232 176.551 176.300 0.032 0.000 0.965 227 D CA 1.397 55.435 54.000 0.064 0.000 1.047 227 D CB -0.397 40.449 40.800 0.076 0.000 0.492 227 D HN 0.730 nan 8.370 nan 0.000 0.492 228 N N 1.495 120.211 118.700 0.027 0.000 2.234 228 N HA 0.045 4.800 4.740 0.024 0.000 0.227 228 N C -0.508 175.013 175.510 0.018 0.000 1.151 228 N CA -0.222 52.832 53.050 0.006 0.000 0.865 228 N CB 0.571 39.050 38.487 -0.014 0.000 1.066 228 N HN 0.297 nan 8.380 nan 0.000 0.515 229 D N 0.835 121.271 120.400 0.059 0.000 2.294 229 D HA 0.053 4.707 4.640 0.024 0.000 0.250 229 D C 1.507 177.837 176.300 0.050 0.000 1.058 229 D CA -0.576 53.472 54.000 0.079 0.000 0.950 229 D CB 1.347 42.235 40.800 0.146 0.000 1.158 229 D HN 0.098 nan 8.370 nan 0.000 0.453 230 I N -2.808 117.761 120.570 -0.002 0.000 2.676 230 I HA 0.073 4.258 4.170 0.024 0.000 0.259 230 I C 0.180 176.165 176.117 -0.220 0.000 1.194 230 I CA 0.126 61.330 61.300 -0.159 0.000 1.473 230 I CB -0.366 37.453 38.000 -0.303 0.000 1.096 230 I HN -0.029 nan 8.210 nan 0.000 0.443 231 F N 3.509 123.476 119.950 0.029 0.000 2.421 231 F HA 0.456 4.996 4.527 0.022 0.000 0.358 231 F C 0.743 176.587 175.800 0.074 0.000 1.115 231 F CA -0.357 57.667 58.000 0.040 0.000 1.160 231 F CB 0.484 39.511 39.000 0.045 0.000 1.123 231 F HN -0.091 nan 8.300 nan 0.000 0.508 232 R N 0.605 121.198 120.500 0.155 0.000 2.758 232 R HA 0.567 4.921 4.340 0.024 0.000 0.265 232 R C -0.210 176.146 176.300 0.093 0.000 1.016 232 R CA -1.004 55.130 56.100 0.057 0.000 1.040 232 R CB 1.634 31.890 30.300 -0.073 0.000 1.152 232 R HN 0.541 nan 8.270 nan 0.000 0.503 233 T N 0.425 115.008 114.554 0.049 0.000 2.771 233 T HA 0.376 4.740 4.350 0.024 0.000 0.281 233 T C 0.087 174.741 174.700 -0.077 0.000 0.982 233 T CA -0.831 61.300 62.100 0.053 0.000 0.978 233 T CB 0.498 69.464 68.868 0.163 0.000 0.930 233 T HN 0.238 nan 8.240 nan 0.000 0.447 234 I N 5.253 125.781 120.570 -0.070 0.000 2.371 234 I HA 0.322 4.506 4.170 0.024 0.000 0.290 234 I C 0.405 176.415 176.117 -0.177 0.000 1.028 234 I CA -0.917 60.309 61.300 -0.123 0.000 1.345 234 I CB 0.627 38.577 38.000 -0.083 0.000 1.407 234 I HN 0.689 nan 8.210 nan 0.000 0.501 235 L N 7.511 128.554 121.223 -0.300 0.000 2.343 235 L HA 0.406 4.760 4.340 0.024 0.000 0.275 235 L C -2.031 174.595 176.870 -0.406 0.000 1.056 235 L CA -1.789 52.743 54.840 -0.513 0.000 0.804 235 L CB 0.799 42.263 42.059 -0.993 0.000 1.203 235 L HN 0.330 nan 8.230 nan 0.000 0.440 236 P HA -0.065 nan 4.420 nan 0.000 0.261 236 P C 0.372 177.697 177.300 0.042 0.000 1.173 236 P CA 0.522 63.596 63.100 -0.043 0.000 0.760 236 P CB 0.372 32.141 31.700 0.115 0.000 0.783 237 M N 0.475 120.101 119.600 0.042 0.000 2.461 237 M HA 0.202 4.696 4.480 0.024 0.000 0.255 237 M C 0.054 176.406 176.300 0.086 0.000 1.137 237 M CA 1.010 56.348 55.300 0.062 0.000 1.086 237 M CB 0.274 32.881 32.600 0.012 0.000 1.356 237 M HN 0.005 nan 8.290 nan 0.000 0.487 238 D N 2.137 122.587 120.400 0.083 0.000 2.440 238 D HA 0.188 4.842 4.640 0.024 0.000 0.216 238 D C 0.029 176.374 176.300 0.075 0.000 1.150 238 D CA 0.287 54.327 54.000 0.067 0.000 0.832 238 D CB 0.612 41.441 40.800 0.047 0.000 0.992 238 D HN 0.659 nan 8.370 nan 0.000 0.502 239 Q N -0.924 118.947 119.800 0.118 0.000 2.630 239 Q HA 0.321 4.676 4.340 0.024 0.000 0.295 239 Q C -0.975 175.105 176.000 0.132 0.000 0.944 239 Q CA -0.918 54.947 55.803 0.103 0.000 0.766 239 Q CB 1.467 30.262 28.738 0.096 0.000 1.471 239 Q HN -0.303 nan 8.270 nan 0.000 0.416 240 E N 0.854 121.077 120.200 0.038 0.000 2.392 240 E HA 0.418 4.782 4.350 0.024 0.000 0.259 240 E C -0.468 176.154 176.600 0.035 0.000 1.108 240 E CA 0.234 56.581 56.400 -0.088 0.000 0.916 240 E CB 0.431 30.078 29.700 -0.088 0.000 0.989 240 E HN 0.499 nan 8.360 nan 0.000 0.432 241 F N -2.492 117.488 119.950 0.050 0.000 2.779 241 F HA 0.586 5.127 4.527 0.024 0.000 0.316 241 F C -0.712 175.131 175.800 0.072 0.000 1.164 241 F CA -1.180 56.855 58.000 0.059 0.000 0.924 241 F CB 1.249 40.289 39.000 0.066 0.000 1.348 241 F HN 0.240 nan 8.300 nan 0.000 0.467 242 T N -0.771 114.034 114.554 0.419 0.000 2.886 242 T HA 0.564 4.928 4.350 0.024 0.000 0.292 242 T C -1.988 172.948 174.700 0.393 0.000 1.012 242 T CA -0.508 61.780 62.100 0.313 0.000 0.982 242 T CB 1.477 70.427 68.868 0.137 0.000 1.018 242 T HN 1.010 nan 8.240 nan 0.000 0.451 243 Y N 2.932 123.393 120.300 0.267 0.000 2.330 243 Y HA 0.652 5.216 4.550 0.022 0.000 0.336 243 Y C 0.015 175.988 175.900 0.121 0.000 1.036 243 Y CA -1.553 56.654 58.100 0.178 0.000 1.125 243 Y CB 1.358 39.926 38.460 0.180 0.000 1.194 243 Y HN 0.907 nan 8.280 nan 0.000 0.469 244 R N 5.534 125.639 120.500 -0.659 0.000 2.295 244 R HA 0.493 4.848 4.340 0.024 0.000 0.324 244 R C -1.272 174.406 176.300 -1.037 0.000 0.968 244 R CA -0.751 54.991 56.100 -0.597 0.000 0.837 244 R CB 0.882 31.028 30.300 -0.257 0.000 1.133 244 R HN 0.692 nan 8.270 nan 0.000 0.450 245 V N 6.103 125.582 119.914 -0.726 0.000 2.484 245 V HA -0.103 4.032 4.120 0.024 0.000 0.276 245 V C 0.924 176.895 176.094 -0.205 0.000 0.976 245 V CA 0.677 62.743 62.300 -0.390 0.000 1.141 245 V CB -0.354 31.418 31.823 -0.084 0.000 0.975 245 V HN 0.700 nan 8.190 nan 0.000 0.466 246 K N 4.597 124.930 120.400 -0.111 0.000 2.550 246 K HA -0.088 4.246 4.320 0.024 0.000 0.280 246 K C 0.503 177.048 176.600 -0.091 0.000 0.987 246 K CA -0.082 56.139 56.287 -0.110 0.000 1.048 246 K CB 0.183 32.540 32.500 -0.238 0.000 0.879 246 K HN 0.725 nan 8.250 nan 0.000 0.491 247 N N 2.986 121.636 118.700 -0.083 0.000 2.518 247 N HA 0.068 4.822 4.740 0.024 0.000 0.266 247 N C -0.928 174.551 175.510 -0.052 0.000 1.196 247 N CA 0.063 53.081 53.050 -0.054 0.000 0.947 247 N CB 0.560 39.019 38.487 -0.047 0.000 1.098 247 N HN 0.696 nan 8.380 nan 0.000 0.450 248 R N 0.667 121.154 120.500 -0.023 0.000 2.747 248 R HA 0.412 4.766 4.340 0.024 0.000 0.272 248 R C -1.129 175.181 176.300 0.016 0.000 1.032 248 R CA -0.898 55.198 56.100 -0.007 0.000 0.896 248 R CB 0.381 30.682 30.300 0.002 0.000 1.253 248 R HN 0.340 nan 8.270 nan 0.000 0.461 249 E N 1.119 121.338 120.200 0.032 0.000 2.366 249 E HA 0.029 4.393 4.350 0.024 0.000 0.266 249 E C -0.820 175.822 176.600 0.071 0.000 1.051 249 E CA -0.234 56.197 56.400 0.051 0.000 0.884 249 E CB 0.930 30.673 29.700 0.072 0.000 1.006 249 E HN 0.403 nan 8.360 nan 0.000 0.417 250 Q N 2.077 121.922 119.800 0.074 0.000 2.300 250 Q HA 0.240 4.594 4.340 0.024 0.000 0.280 250 Q C -1.141 174.949 176.000 0.150 0.000 1.033 250 Q CA 0.043 55.898 55.803 0.088 0.000 0.903 250 Q CB 0.760 29.538 28.738 0.066 0.000 1.195 250 Q HN 0.511 nan 8.270 nan 0.000 0.386 251 A N 4.729 127.624 122.820 0.125 0.000 2.371 251 A HA 0.527 4.861 4.320 0.024 0.000 0.257 251 A C -1.071 176.633 177.584 0.200 0.000 1.089 251 A CA 0.002 52.114 52.037 0.124 0.000 0.794 251 A CB -0.027 19.007 19.000 0.056 0.000 1.029 251 A HN 0.871 nan 8.150 nan 0.000 0.488 252 Y N 0.432 120.742 120.300 0.017 0.000 2.638 252 Y HA 0.793 5.346 4.550 0.005 0.000 0.335 252 Y C -0.613 175.295 175.900 0.013 0.000 1.155 252 Y CA -1.384 56.724 58.100 0.014 0.000 1.046 252 Y CB 1.165 39.632 38.460 0.012 0.000 1.303 252 Y HN 0.855 nan 8.280 nan 0.000 0.460 253 R N 2.668 123.174 120.500 0.010 0.000 2.867 253 R HA 0.660 5.014 4.340 0.024 0.000 0.268 253 R C -1.753 174.607 176.300 0.101 0.000 1.014 253 R CA -0.843 55.211 56.100 -0.078 0.000 0.946 253 R CB 1.890 32.165 30.300 -0.041 0.000 1.208 253 R HN 0.929 nan 8.270 nan 0.000 0.477 254 I N 2.060 122.666 120.570 0.060 0.000 2.331 254 I HA 0.148 4.333 4.170 0.024 0.000 0.292 254 I C 0.267 176.421 176.117 0.061 0.000 0.998 254 I CA -0.837 60.525 61.300 0.104 0.000 1.267 254 I CB 1.133 39.188 38.000 0.093 0.000 1.386 254 I HN 0.635 nan 8.210 nan 0.000 0.476 255 N N 5.807 124.544 118.700 0.062 0.000 2.440 255 N HA -0.029 4.725 4.740 0.024 0.000 0.265 255 N C 0.969 176.497 175.510 0.030 0.000 1.239 255 N CA 0.260 53.334 53.050 0.040 0.000 0.909 255 N CB 0.755 39.263 38.487 0.037 0.000 1.066 255 N HN 0.438 nan 8.380 nan 0.000 0.474 256 K N 3.099 123.512 120.400 0.022 0.000 2.026 256 K HA -0.218 4.116 4.320 0.024 0.000 0.208 256 K C 1.502 178.111 176.600 0.015 0.000 1.048 256 K CA 1.628 57.925 56.287 0.016 0.000 0.929 256 K CB -0.060 32.447 32.500 0.011 0.000 0.713 256 K HN 0.655 nan 8.250 nan 0.000 0.439 257 K N 0.916 121.325 120.400 0.014 0.000 1.991 257 K HA -0.059 4.275 4.320 0.024 0.000 0.207 257 K C 2.369 178.977 176.600 0.014 0.000 1.045 257 K CA 1.763 58.057 56.287 0.012 0.000 0.937 257 K CB -0.475 32.032 32.500 0.011 0.000 0.720 257 K HN 0.071 nan 8.250 nan 0.000 0.438 258 S N 0.324 116.033 115.700 0.016 0.000 2.428 258 S HA 0.054 4.538 4.470 0.024 0.000 0.230 258 S C 1.675 176.286 174.600 0.019 0.000 1.014 258 S CA 0.604 58.814 58.200 0.016 0.000 0.957 258 S CB -0.620 62.589 63.200 0.016 0.000 0.784 258 S HN 0.695 nan 8.310 nan 0.000 0.499 259 G N 0.807 109.622 108.800 0.025 0.000 2.160 259 G HA2 -0.226 3.748 3.960 0.024 0.000 0.251 259 G HA3 -0.226 3.748 3.960 0.024 0.000 0.251 259 G C -0.112 174.809 174.900 0.036 0.000 1.008 259 G CA 0.624 45.742 45.100 0.031 0.000 0.724 259 G HN 0.574 nan 8.290 nan 0.000 0.514 260 L N -0.310 120.935 121.223 0.036 0.000 2.358 260 L HA 0.517 4.871 4.340 0.024 0.000 0.268 260 L C 0.197 177.101 176.870 0.056 0.000 1.032 260 L CA -1.384 53.475 54.840 0.032 0.000 0.805 260 L CB 0.930 43.000 42.059 0.017 0.000 1.253 260 L HN -0.028 nan 8.230 nan 0.000 0.452 261 N N 1.388 120.111 118.700 0.038 0.000 2.499 261 N HA 0.247 5.001 4.740 0.024 0.000 0.281 261 N C -0.966 174.590 175.510 0.076 0.000 1.098 261 N CA -0.262 52.836 53.050 0.079 0.000 0.979 261 N CB 1.093 39.519 38.487 -0.101 0.000 1.121 261 N HN 0.506 nan 8.380 nan 0.000 0.466 262 E N 0.974 121.263 120.200 0.147 0.000 2.216 262 E HA 0.195 4.560 4.350 0.024 0.000 0.260 262 E C -0.771 175.916 176.600 0.146 0.000 0.880 262 E CA -0.566 55.896 56.400 0.104 0.000 0.765 262 E CB 1.805 31.552 29.700 0.077 0.000 1.174 262 E HN 0.408 nan 8.360 nan 0.000 0.417 263 E N 3.229 123.495 120.200 0.111 0.000 2.392 263 E HA 0.223 4.587 4.350 0.024 0.000 0.264 263 E C 0.167 176.820 176.600 0.089 0.000 1.024 263 E CA 0.180 56.654 56.400 0.122 0.000 0.903 263 E CB 0.715 30.461 29.700 0.076 0.000 0.963 263 E HN 0.435 nan 8.360 nan 0.000 0.432 264 I N -1.118 119.504 120.570 0.087 0.000 3.145 264 I HA 0.407 4.591 4.170 0.024 0.000 0.313 264 I C -0.700 175.448 176.117 0.052 0.000 1.122 264 I CA -1.439 59.894 61.300 0.056 0.000 0.987 264 I CB 1.789 39.812 38.000 0.039 0.000 1.236 264 I HN 0.207 nan 8.210 nan 0.000 0.453 265 N N 2.761 121.485 118.700 0.041 0.000 2.454 265 N HA 0.118 4.872 4.740 0.024 0.000 0.260 265 N C -0.588 174.949 175.510 0.046 0.000 1.218 265 N CA -0.089 52.986 53.050 0.042 0.000 0.904 265 N CB 0.112 38.621 38.487 0.037 0.000 1.065 265 N HN 0.503 nan 8.380 nan 0.000 0.462 266 N N 0.565 119.297 118.700 0.054 0.000 2.483 266 N HA 0.266 5.020 4.740 0.024 0.000 0.269 266 N C -0.275 175.275 175.510 0.066 0.000 1.209 266 N CA 0.244 53.331 53.050 0.062 0.000 0.969 266 N CB 1.039 39.568 38.487 0.070 0.000 1.173 266 N HN 0.603 nan 8.380 nan 0.000 0.475 267 T N -2.093 112.505 114.554 0.075 0.000 2.900 267 T HA 0.403 4.767 4.350 0.024 0.000 0.303 267 T C -1.346 173.413 174.700 0.099 0.000 1.142 267 T CA -0.965 61.181 62.100 0.076 0.000 1.007 267 T CB 2.254 71.151 68.868 0.048 0.000 1.156 267 T HN 0.133 nan 8.240 nan 0.000 0.490 268 D N 0.978 121.438 120.400 0.101 0.000 2.505 268 D HA 0.551 5.205 4.640 0.024 0.000 0.249 268 D C -1.322 174.989 176.300 0.018 0.000 1.082 268 D CA -0.470 53.584 54.000 0.090 0.000 0.839 268 D CB 2.021 42.935 40.800 0.190 0.000 1.317 268 D HN 0.558 nan 8.370 nan 0.000 0.497 269 L N 4.080 125.264 121.223 -0.066 0.000 2.318 269 L HA 0.508 4.862 4.340 0.024 0.000 0.277 269 L C -1.122 175.669 176.870 -0.131 0.000 1.008 269 L CA -0.345 54.452 54.840 -0.073 0.000 0.846 269 L CB 0.662 42.669 42.059 -0.087 0.000 1.220 269 L HN 0.361 nan 8.230 nan 0.000 0.423 270 I N 3.814 124.344 120.570 -0.067 0.000 2.337 270 I HA 0.244 4.428 4.170 0.024 0.000 0.291 270 I C 0.244 176.271 176.117 -0.149 0.000 1.046 270 I CA 0.001 61.255 61.300 -0.077 0.000 1.324 270 I CB 1.210 39.279 38.000 0.116 0.000 1.409 270 I HN 0.635 nan 8.210 nan 0.000 0.494 271 S N 6.901 122.477 115.700 -0.205 0.000 2.456 271 S HA 0.448 4.932 4.470 0.024 0.000 0.316 271 S C -0.522 173.926 174.600 -0.253 0.000 1.089 271 S CA -0.580 57.458 58.200 -0.272 0.000 1.101 271 S CB 0.724 63.790 63.200 -0.223 0.000 0.995 271 S HN 0.576 nan 8.310 nan 0.000 0.468 272 E N 2.565 122.576 120.200 -0.315 0.000 2.320 272 E HA 0.487 4.851 4.350 0.024 0.000 0.264 272 E C -1.150 175.276 176.600 -0.291 0.000 0.923 272 E CA -0.978 55.270 56.400 -0.253 0.000 0.796 272 E CB 2.171 31.810 29.700 -0.100 0.000 1.262 272 E HN 0.499 nan 8.360 nan 0.000 0.428 273 K N 1.800 121.989 120.400 -0.352 0.000 2.535 273 K HA 0.379 4.714 4.320 0.024 0.000 0.250 273 K C -2.011 174.366 176.600 -0.373 0.000 0.948 273 K CA -0.457 55.647 56.287 -0.305 0.000 0.796 273 K CB 0.997 33.331 32.500 -0.275 0.000 1.216 273 K HN 0.412 nan 8.250 nan 0.000 0.432 274 Y N 1.757 121.985 120.300 -0.121 0.000 2.499 274 Y HA 0.346 4.910 4.550 0.023 0.000 0.347 274 Y C -0.771 175.098 175.900 -0.052 0.000 0.987 274 Y CA -0.762 57.346 58.100 0.013 0.000 1.044 274 Y CB 1.473 40.078 38.460 0.243 0.000 1.245 274 Y HN 0.423 nan 8.280 nan 0.000 0.461 275 Y N 1.930 122.428 120.300 0.329 0.000 2.304 275 Y HA 0.493 5.058 4.550 0.025 0.000 0.328 275 Y C 0.332 176.396 175.900 0.274 0.000 1.123 275 Y CA -0.589 57.655 58.100 0.239 0.000 1.218 275 Y CB 1.077 39.687 38.460 0.249 0.000 1.207 275 Y HN 0.390 nan 8.280 nan 0.000 0.495 276 V N 2.090 122.178 119.914 0.291 0.000 3.113 276 V HA 0.785 4.919 4.120 0.024 0.000 0.316 276 V C -1.467 174.758 176.094 0.218 0.000 1.125 276 V CA -1.102 61.334 62.300 0.227 0.000 1.026 276 V CB 2.102 33.968 31.823 0.070 0.000 1.080 276 V HN 0.557 nan 8.190 nan 0.000 0.444 277 L N 1.302 122.668 121.223 0.238 0.000 2.445 277 L HA 0.685 5.039 4.340 0.024 0.000 0.262 277 L C -0.451 176.305 176.870 -0.189 0.000 0.974 277 L CA -0.706 54.163 54.840 0.047 0.000 0.822 277 L CB 2.008 44.046 42.059 -0.034 0.000 1.339 277 L HN 0.931 nan 8.230 nan 0.000 0.409 278 K N 2.770 122.882 120.400 -0.480 0.000 2.401 278 K HA 0.169 4.503 4.320 0.024 0.000 0.278 278 K C -0.436 175.963 176.600 -0.334 0.000 1.018 278 K CA 0.302 56.138 56.287 -0.752 0.000 0.981 278 K CB 0.376 32.558 32.500 -0.530 0.000 0.933 278 K HN 0.451 nan 8.250 nan 0.000 0.477 279 K N 2.020 122.262 120.400 -0.263 0.000 2.448 279 K HA 0.152 4.487 4.320 0.024 0.000 0.278 279 K C 0.883 177.422 176.600 -0.103 0.000 1.009 279 K CA 1.324 57.536 56.287 -0.126 0.000 0.995 279 K CB 0.371 32.823 32.500 -0.079 0.000 0.917 279 K HN 0.843 nan 8.250 nan 0.000 0.481 280 G N 2.301 111.058 108.800 -0.071 0.000 2.317 280 G HA2 -0.261 3.713 3.960 0.024 0.000 0.227 280 G HA3 -0.261 3.713 3.960 0.024 0.000 0.227 280 G C -0.106 174.758 174.900 -0.060 0.000 1.042 280 G CA -0.199 44.868 45.100 -0.055 0.000 0.623 280 G HN 0.613 nan 8.290 nan 0.000 0.509 281 E N 1.203 121.351 120.200 -0.086 0.000 2.349 281 E HA 0.494 4.859 4.350 0.024 0.000 0.262 281 E C 0.081 176.598 176.600 -0.139 0.000 1.088 281 E CA -0.385 55.963 56.400 -0.087 0.000 0.899 281 E CB 0.642 30.286 29.700 -0.093 0.000 1.044 281 E HN 0.164 nan 8.360 nan 0.000 0.420 282 K N 1.714 121.990 120.400 -0.206 0.000 2.106 282 K HA 0.231 4.566 4.320 0.024 0.000 0.246 282 K C -2.054 174.224 176.600 -0.538 0.000 0.987 282 K CA -2.004 54.029 56.287 -0.422 0.000 0.904 282 K CB 0.526 32.595 32.500 -0.718 0.000 1.071 282 K HN 0.323 nan 8.250 nan 0.000 0.453 283 P HA -0.024 nan 4.420 nan 0.000 0.277 283 P C -0.734 176.334 177.300 -0.387 0.000 1.617 283 P CA 0.221 62.981 63.100 -0.566 0.000 0.829 283 P CB -0.530 30.759 31.700 -0.686 0.000 1.774 284 Y N 1.059 121.280 120.300 -0.132 0.000 2.336 284 Y HA 0.070 4.634 4.550 0.024 0.000 0.331 284 Y C 1.515 177.364 175.900 -0.086 0.000 1.211 284 Y CA -1.019 57.032 58.100 -0.082 0.000 1.346 284 Y CB 0.564 38.990 38.460 -0.056 0.000 1.271 284 Y HN 0.127 nan 8.280 nan 0.000 0.538 285 D N 1.829 122.308 120.400 0.132 0.000 2.466 285 D HA 0.215 4.869 4.640 0.024 0.000 0.262 285 D C -2.234 174.068 176.300 0.004 0.000 1.177 285 D CA -1.948 52.084 54.000 0.054 0.000 1.035 285 D CB 0.304 41.171 40.800 0.111 0.000 1.105 285 D HN 0.148 nan 8.370 nan 0.000 0.551 286 P HA -0.031 nan 4.420 nan 0.000 0.221 286 P C 0.177 177.219 177.300 -0.430 0.000 1.145 286 P CA 0.986 63.885 63.100 -0.336 0.000 0.795 286 P CB -0.034 31.339 31.700 -0.545 0.000 0.775 287 F N -1.551 118.395 119.950 -0.006 0.000 2.660 287 F HA 0.190 4.731 4.527 0.024 0.000 0.302 287 F C 0.348 176.132 175.800 -0.026 0.000 1.103 287 F CA -0.213 57.778 58.000 -0.014 0.000 1.340 287 F CB -0.348 38.645 39.000 -0.012 0.000 1.048 287 F HN -0.194 nan 8.300 nan 0.000 0.551 288 D N 0.000 120.450 120.400 0.083 0.000 6.856 288 D HA 0.000 4.654 4.640 0.024 0.000 0.175 288 D CA 0.000 54.007 54.000 0.012 0.000 0.868 288 D CB 0.000 40.761 40.800 -0.066 0.000 0.688 288 D HN 0.000 nan 8.370 nan 0.000 0.683