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 3n70_1_A DATA FIRST_RESID 146 DATA SEQUENCE IGRSEWINQY RRRLQQLSET DIAVWLYGAP GTGRXTGARY LHQFGRNAQG DATA SEQUENCE EFVYRELTPD NAPQLNDFIA LAQGGTLVLS HPEHLTREQQ YHLVQLQSQE DATA SEQUENCE HRPFRLIGIG DTSLVELAAS NHIIAELYYC FAXTQIACLP LT 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 146 I HA 0.000 nan 4.170 nan 0.000 0.288 146 I C 0.000 175.980 176.117 -0.229 0.000 1.063 146 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 146 I CB 0.000 38.061 38.000 0.102 0.000 1.214 147 G N 1.317 110.020 108.800 -0.161 0.000 2.721 147 G HA2 0.099 4.063 3.960 0.007 0.000 0.686 147 G HA3 0.099 4.063 3.960 0.007 0.000 0.686 147 G C 0.030 174.832 174.900 -0.163 0.000 1.236 147 G CA 0.514 45.459 45.100 -0.259 0.000 0.786 147 G HN 0.673 nan 8.290 nan 0.000 0.616 148 R N -0.195 120.258 120.500 -0.078 0.000 2.102 148 R HA 0.616 4.961 4.340 0.007 0.000 0.208 148 R C 2.504 178.859 176.300 0.091 0.000 1.131 148 R CA 2.142 58.294 56.100 0.086 0.000 1.054 148 R CB -0.541 29.801 30.300 0.069 0.000 0.954 148 R HN 1.229 nan 8.270 nan 0.000 0.465 149 S N -0.068 115.620 115.700 -0.019 0.000 2.556 149 S HA 0.189 4.663 4.470 0.007 0.000 0.216 149 S C 2.035 176.586 174.600 -0.083 0.000 0.970 149 S CA 0.583 58.783 58.200 -0.000 0.000 0.912 149 S CB 0.689 63.888 63.200 -0.002 0.000 0.790 149 S HN 0.802 nan 8.310 nan 0.000 0.504 150 E N 0.833 120.869 120.200 -0.274 0.000 2.110 150 E HA -0.189 4.165 4.350 0.007 0.000 0.193 150 E C 1.387 177.815 176.600 -0.287 0.000 0.988 150 E CA 1.379 57.556 56.400 -0.372 0.000 0.804 150 E CB -1.168 28.164 29.700 -0.614 0.000 0.745 150 E HN 0.867 nan 8.360 nan 0.000 0.458 151 W N -0.147 121.156 121.300 0.005 0.000 2.358 151 W HA 0.006 4.670 4.660 0.006 0.000 0.303 151 W C 2.205 178.754 176.519 0.050 0.000 1.208 151 W CA 0.618 57.971 57.345 0.013 0.000 1.274 151 W CB -0.398 29.054 29.460 -0.014 0.000 1.138 151 W HN 0.228 nan 8.180 nan 0.000 0.515 152 I N 0.643 121.358 120.570 0.242 0.000 2.179 152 I HA -0.306 3.868 4.170 0.007 0.000 0.242 152 I C 2.071 178.286 176.117 0.164 0.000 1.088 152 I CA 1.595 63.025 61.300 0.217 0.000 1.357 152 I CB -1.048 37.029 38.000 0.128 0.000 1.051 152 I HN -0.036 nan 8.210 nan 0.000 0.409 153 N N 0.245 118.980 118.700 0.059 0.000 2.120 153 N HA -0.204 4.540 4.740 0.007 0.000 0.188 153 N C 2.093 177.599 175.510 -0.007 0.000 1.024 153 N CA 1.713 54.761 53.050 -0.002 0.000 0.852 153 N CB -0.459 38.006 38.487 -0.037 0.000 1.003 153 N HN 0.519 nan 8.380 nan 0.000 0.424 154 Q N -0.002 119.812 119.800 0.023 0.000 2.084 154 Q HA -0.156 4.188 4.340 0.007 0.000 0.202 154 Q C 2.082 178.127 176.000 0.075 0.000 0.978 154 Q CA 1.773 57.599 55.803 0.038 0.000 0.844 154 Q CB -1.446 27.332 28.738 0.067 0.000 0.898 154 Q HN 0.689 nan 8.270 nan 0.000 0.426 155 Y N 1.032 121.339 120.300 0.012 0.000 2.181 155 Y HA -0.144 4.409 4.550 0.005 0.000 0.288 155 Y C 2.380 178.228 175.900 -0.087 0.000 1.146 155 Y CA 1.970 60.053 58.100 -0.028 0.000 1.164 155 Y CB -0.062 38.383 38.460 -0.026 0.000 0.982 155 Y HN 0.301 nan 8.280 nan 0.000 0.515 156 R N -0.106 120.249 120.500 -0.241 0.000 2.096 156 R HA -0.168 4.176 4.340 0.007 0.000 0.235 156 R C 2.663 178.788 176.300 -0.291 0.000 1.127 156 R CA 1.585 57.460 56.100 -0.376 0.000 0.968 156 R CB -0.536 29.661 30.300 -0.172 0.000 0.861 156 R HN 0.419 nan 8.270 nan 0.000 0.440 157 R N 1.667 122.067 120.500 -0.167 0.000 2.096 157 R HA -0.091 4.253 4.340 0.007 0.000 0.235 157 R C 2.105 178.329 176.300 -0.126 0.000 1.127 157 R CA 1.363 57.393 56.100 -0.116 0.000 0.968 157 R CB -0.974 29.285 30.300 -0.068 0.000 0.861 157 R HN 0.167 nan 8.270 nan 0.000 0.440 158 R N 0.618 121.024 120.500 -0.156 0.000 2.081 158 R HA 0.025 4.369 4.340 0.007 0.000 0.235 158 R C 2.465 178.673 176.300 -0.154 0.000 1.131 158 R CA 1.540 57.560 56.100 -0.133 0.000 0.960 158 R CB -0.817 29.410 30.300 -0.121 0.000 0.856 158 R HN 0.507 nan 8.270 nan 0.000 0.436 159 L N 0.943 122.004 121.223 -0.270 0.000 2.046 159 L HA -0.195 4.149 4.340 0.007 0.000 0.208 159 L C 2.653 179.512 176.870 -0.019 0.000 1.077 159 L CA 1.459 56.196 54.840 -0.173 0.000 0.747 159 L CB -0.554 41.249 42.059 -0.427 0.000 0.896 159 L HN 0.159 nan 8.230 nan 0.000 0.432 160 Q N -0.353 119.407 119.800 -0.067 0.000 2.050 160 Q HA -0.215 4.130 4.340 0.007 0.000 0.202 160 Q C 2.304 178.280 176.000 -0.039 0.000 0.980 160 Q CA 1.469 57.242 55.803 -0.051 0.000 0.840 160 Q CB -0.103 28.591 28.738 -0.073 0.000 0.898 160 Q HN 0.526 nan 8.270 nan 0.000 0.424 161 Q N 0.039 119.812 119.800 -0.044 0.000 2.311 161 Q HA -0.023 4.321 4.340 0.007 0.000 0.203 161 Q C 2.088 178.075 176.000 -0.021 0.000 0.954 161 Q CA 0.660 56.444 55.803 -0.031 0.000 0.885 161 Q CB 0.079 28.797 28.738 -0.033 0.000 0.963 161 Q HN 0.429 nan 8.270 nan 0.000 0.471 162 L N 1.359 122.570 121.223 -0.021 0.000 2.156 162 L HA -0.142 4.203 4.340 0.007 0.000 0.208 162 L C 2.414 179.293 176.870 0.014 0.000 1.095 162 L CA 1.179 56.016 54.840 -0.005 0.000 0.770 162 L CB -0.301 41.752 42.059 -0.009 0.000 0.914 162 L HN 0.245 nan 8.230 nan 0.000 0.439 163 S N -0.312 115.402 115.700 0.023 0.000 2.383 163 S HA -0.197 4.277 4.470 0.007 0.000 0.229 163 S C 1.599 176.213 174.600 0.023 0.000 1.030 163 S CA 1.269 59.490 58.200 0.035 0.000 1.002 163 S CB -0.433 62.783 63.200 0.026 0.000 0.829 163 S HN 0.515 nan 8.310 nan 0.000 0.467 164 E N 1.876 122.082 120.200 0.011 0.000 2.072 164 E HA -0.067 4.287 4.350 0.007 0.000 0.191 164 E C 0.637 177.240 176.600 0.004 0.000 0.985 164 E CA 1.030 57.434 56.400 0.006 0.000 0.801 164 E CB -1.113 28.587 29.700 0.000 0.000 0.750 164 E HN 0.609 nan 8.360 nan 0.000 0.452 165 T N 0.534 115.089 114.554 0.002 0.000 2.930 165 T HA 0.247 4.602 4.350 0.007 0.000 0.306 165 T C 0.793 175.492 174.700 -0.003 0.000 1.045 165 T CA 0.414 62.512 62.100 -0.004 0.000 1.134 165 T CB 1.041 69.903 68.868 -0.010 0.000 0.961 165 T HN 0.303 nan 8.240 nan 0.000 0.545 166 D N 1.680 122.072 120.400 -0.013 0.000 2.340 166 D HA 0.214 4.858 4.640 0.007 0.000 0.220 166 D C 1.070 177.343 176.300 -0.044 0.000 1.039 166 D CA -0.226 53.760 54.000 -0.023 0.000 0.866 166 D CB -0.522 40.261 40.800 -0.029 0.000 0.913 166 D HN 0.885 nan 8.370 nan 0.000 0.523 167 I N -2.416 118.133 120.570 -0.036 0.000 2.813 167 I HA 0.502 4.676 4.170 0.007 0.000 0.287 167 I C 0.688 176.784 176.117 -0.035 0.000 1.196 167 I CA -0.924 60.349 61.300 -0.045 0.000 1.421 167 I CB 0.801 38.776 38.000 -0.042 0.000 1.365 167 I HN 0.129 nan 8.210 nan 0.000 0.591 168 A N 6.251 129.046 122.820 -0.042 0.000 2.511 168 A HA 0.447 4.771 4.320 0.007 0.000 0.242 168 A C -0.066 177.544 177.584 0.042 0.000 1.069 168 A CA -0.250 51.783 52.037 -0.006 0.000 0.763 168 A CB 0.289 19.290 19.000 0.002 0.000 1.001 168 A HN 0.643 nan 8.150 nan 0.000 0.498 169 V N 3.806 123.765 119.914 0.075 0.000 2.459 169 V HA 0.284 4.409 4.120 0.007 0.000 0.295 169 V C -0.344 175.860 176.094 0.184 0.000 1.029 169 V CA -0.608 61.756 62.300 0.106 0.000 0.874 169 V CB 1.619 33.483 31.823 0.068 0.000 0.985 169 V HN 0.930 nan 8.190 nan 0.000 0.438 170 W N 7.209 128.531 121.300 0.036 0.000 2.314 170 W HA 0.578 5.245 4.660 0.011 0.000 0.310 170 W C -1.687 174.893 176.519 0.101 0.000 1.075 170 W CA -0.760 56.633 57.345 0.079 0.000 1.253 170 W CB 1.329 30.848 29.460 0.099 0.000 1.238 170 W HN 0.427 nan 8.180 nan 0.000 0.440 171 L N 9.077 130.087 121.223 -0.356 0.000 2.287 171 L HA 0.332 4.677 4.340 0.007 0.000 0.287 171 L C -0.583 176.039 176.870 -0.412 0.000 1.022 171 L CA -1.019 53.648 54.840 -0.287 0.000 0.814 171 L CB 0.693 42.639 42.059 -0.189 0.000 1.217 171 L HN 0.366 nan 8.230 nan 0.000 0.420 172 Y N 1.427 121.605 120.300 -0.203 0.000 2.581 172 Y HA 0.978 5.532 4.550 0.007 0.000 0.345 172 Y C -0.137 175.739 175.900 -0.040 0.000 1.036 172 Y CA -1.125 56.905 58.100 -0.115 0.000 1.042 172 Y CB 2.071 40.626 38.460 0.158 0.000 1.289 172 Y HN 0.667 nan 8.280 nan 0.000 0.471 173 G N 0.118 109.062 108.800 0.240 0.000 2.356 173 G HA2 0.545 4.509 3.960 0.007 0.000 0.300 173 G HA3 0.545 4.509 3.960 0.007 0.000 0.300 173 G C -1.562 173.383 174.900 0.075 0.000 1.331 173 G CA -0.522 44.664 45.100 0.144 0.000 0.905 173 G HN 1.292 nan 8.290 nan 0.000 0.587 174 A N 0.318 123.162 122.820 0.040 0.000 2.425 174 A HA 0.735 5.060 4.320 0.007 0.000 0.242 174 A C -2.069 175.513 177.584 -0.003 0.000 1.077 174 A CA -0.705 51.346 52.037 0.023 0.000 0.781 174 A CB -0.208 18.798 19.000 0.010 0.000 1.020 174 A HN 0.456 nan 8.150 nan 0.000 0.494 175 P HA 0.292 nan 4.420 nan 0.000 0.269 175 P C 0.945 178.231 177.300 -0.023 0.000 1.209 175 P CA 1.807 64.902 63.100 -0.008 0.000 0.776 175 P CB 0.731 32.438 31.700 0.012 0.000 0.876 176 G N 1.698 110.477 108.800 -0.036 0.000 2.176 176 G HA2 -0.277 3.687 3.960 0.007 0.000 0.253 176 G HA3 -0.277 3.687 3.960 0.007 0.000 0.253 176 G C 0.791 175.653 174.900 -0.063 0.000 0.979 176 G CA 0.577 45.651 45.100 -0.042 0.000 0.641 176 G HN 0.626 nan 8.290 nan 0.000 0.530 177 T N -1.521 112.987 114.554 -0.078 0.000 3.148 177 T HA 0.419 4.773 4.350 0.007 0.000 0.253 177 T C 2.240 176.854 174.700 -0.143 0.000 1.134 177 T CA 1.335 63.364 62.100 -0.119 0.000 1.051 177 T CB 0.129 68.917 68.868 -0.133 0.000 0.959 177 T HN 2.182 nan 8.240 nan 0.000 0.525 178 G N 2.386 111.125 108.800 -0.102 0.000 2.160 178 G HA2 -0.312 3.652 3.960 0.007 0.000 0.251 178 G HA3 -0.312 3.652 3.960 0.007 0.000 0.251 178 G C 0.235 175.093 174.900 -0.070 0.000 1.008 178 G CA 0.064 45.114 45.100 -0.083 0.000 0.724 178 G HN 0.818 nan 8.290 nan 0.000 0.514 182 G N 1.363 110.211 108.800 0.079 0.000 2.402 182 G HA2 0.139 4.104 3.960 0.007 0.000 0.216 182 G HA3 0.139 4.104 3.960 0.007 0.000 0.216 182 G C 1.690 176.711 174.900 0.202 0.000 1.162 182 G CA 1.258 46.416 45.100 0.096 0.000 0.777 182 G HN 0.633 nan 8.290 nan 0.000 0.539 183 A N 1.269 124.190 122.820 0.169 0.000 1.877 183 A HA -0.035 4.289 4.320 0.007 0.000 0.216 183 A C 2.460 180.287 177.584 0.404 0.000 1.186 183 A CA 1.650 53.839 52.037 0.254 0.000 0.620 183 A CB -0.371 18.752 19.000 0.205 0.000 0.822 183 A HN 0.385 nan 8.150 nan 0.000 0.443 184 R N -1.814 118.861 120.500 0.292 0.000 2.081 184 R HA -0.158 4.186 4.340 0.007 0.000 0.235 184 R C 2.252 178.704 176.300 0.254 0.000 1.131 184 R CA 1.656 57.847 56.100 0.152 0.000 0.960 184 R CB -0.742 29.520 30.300 -0.063 0.000 0.856 184 R HN 0.745 nan 8.270 nan 0.000 0.436 185 Y N 1.473 121.872 120.300 0.164 0.000 2.181 185 Y HA -0.209 4.345 4.550 0.006 0.000 0.288 185 Y C 2.043 178.146 175.900 0.339 0.000 1.146 185 Y CA 1.125 59.387 58.100 0.270 0.000 1.164 185 Y CB -0.118 38.438 38.460 0.159 0.000 0.982 185 Y HN -0.096 nan 8.280 nan 0.000 0.515 186 L N 0.456 121.992 121.223 0.521 0.000 2.017 186 L HA -0.197 4.147 4.340 0.007 0.000 0.208 186 L C 2.542 179.556 176.870 0.241 0.000 1.073 186 L CA 2.414 57.457 54.840 0.338 0.000 0.745 186 L CB -1.436 40.801 42.059 0.296 0.000 0.894 186 L HN 0.513 nan 8.230 nan 0.000 0.432 187 H N -1.443 117.764 119.070 0.229 0.000 2.353 187 H HA -0.131 4.426 4.556 0.002 0.000 0.300 187 H C 2.106 177.487 175.328 0.090 0.000 1.090 187 H CA 1.642 57.822 56.048 0.220 0.000 1.327 187 H CB 0.217 30.266 29.762 0.478 0.000 1.383 187 H HN 0.280 nan 8.280 nan 0.000 0.508 188 Q N -0.307 119.435 119.800 -0.098 0.000 2.084 188 Q HA -0.123 4.222 4.340 0.007 0.000 0.202 188 Q C 1.818 177.542 176.000 -0.460 0.000 0.978 188 Q CA 1.316 56.918 55.803 -0.336 0.000 0.844 188 Q CB -0.289 28.269 28.738 -0.300 0.000 0.898 188 Q HN 0.560 nan 8.270 nan 0.000 0.426 189 F N 0.257 120.015 119.950 -0.320 0.000 2.797 189 F HA 0.199 4.733 4.527 0.012 0.000 0.302 189 F C 1.531 177.210 175.800 -0.201 0.000 1.130 189 F CA -0.137 57.680 58.000 -0.305 0.000 1.387 189 F CB -0.024 38.690 39.000 -0.477 0.000 1.107 189 F HN -0.075 nan 8.300 nan 0.000 0.577 190 G N -0.024 108.750 108.800 -0.045 0.000 2.544 190 G HA2 0.330 4.294 3.960 0.007 0.000 0.242 190 G HA3 0.330 4.294 3.960 0.007 0.000 0.242 190 G C 1.096 175.957 174.900 -0.065 0.000 1.247 190 G CA 0.023 45.105 45.100 -0.029 0.000 0.840 190 G HN 0.313 nan 8.290 nan 0.000 0.578 191 R N 0.592 121.078 120.500 -0.023 0.000 2.120 191 R HA -0.126 4.218 4.340 0.007 0.000 0.234 191 R C 1.666 177.950 176.300 -0.027 0.000 1.123 191 R CA 1.928 58.014 56.100 -0.024 0.000 0.975 191 R CB -1.131 29.167 30.300 -0.003 0.000 0.866 191 R HN 0.761 nan 8.270 nan 0.000 0.446 192 N N 0.229 118.925 118.700 -0.006 0.000 2.322 192 N HA 0.309 5.053 4.740 0.007 0.000 0.216 192 N C 1.304 176.808 175.510 -0.010 0.000 1.144 192 N CA 0.508 53.575 53.050 0.028 0.000 0.830 192 N CB 0.238 38.782 38.487 0.094 0.000 1.034 192 N HN 0.436 nan 8.380 nan 0.000 0.484 193 A N 0.483 123.197 122.820 -0.175 0.000 1.958 193 A HA -0.319 4.005 4.320 0.007 0.000 0.221 193 A C 2.505 180.017 177.584 -0.119 0.000 1.178 193 A CA 2.656 54.448 52.037 -0.408 0.000 0.642 193 A CB -1.268 17.521 19.000 -0.352 0.000 0.816 193 A HN 0.496 nan 8.150 nan 0.000 0.453 194 Q N -0.551 119.231 119.800 -0.030 0.000 2.124 194 Q HA 0.180 4.525 4.340 0.007 0.000 0.202 194 Q C 1.585 177.648 176.000 0.105 0.000 0.977 194 Q CA 1.523 57.344 55.803 0.030 0.000 0.850 194 Q CB -1.727 27.020 28.738 0.014 0.000 0.901 194 Q HN 1.110 nan 8.270 nan 0.000 0.429 195 G N 0.649 109.536 108.800 0.145 0.000 2.544 195 G HA2 0.322 4.286 3.960 0.007 0.000 0.242 195 G HA3 0.322 4.286 3.960 0.007 0.000 0.242 195 G C -0.273 174.775 174.900 0.247 0.000 1.247 195 G CA -0.449 44.757 45.100 0.176 0.000 0.840 195 G HN 0.409 nan 8.290 nan 0.000 0.578 196 E N -0.190 120.107 120.200 0.161 0.000 2.414 196 E HA 0.012 4.366 4.350 0.007 0.000 0.263 196 E C -0.900 175.770 176.600 0.117 0.000 1.000 196 E CA 0.265 56.747 56.400 0.138 0.000 0.914 196 E CB 0.968 30.720 29.700 0.086 0.000 0.948 196 E HN 0.322 nan 8.360 nan 0.000 0.444 197 F N 3.428 123.295 119.950 -0.138 0.000 2.388 197 F HA 0.481 5.014 4.527 0.010 0.000 0.358 197 F C -0.566 175.146 175.800 -0.147 0.000 1.122 197 F CA -0.706 57.086 58.000 -0.347 0.000 1.056 197 F CB 0.791 39.283 39.000 -0.846 0.000 1.155 197 F HN 0.240 nan 8.300 nan 0.000 0.461 198 V N 6.769 126.486 119.914 -0.329 0.000 2.487 198 V HA 0.494 4.619 4.120 0.007 0.000 0.298 198 V C -2.258 173.657 176.094 -0.298 0.000 1.028 198 V CA -1.064 61.136 62.300 -0.167 0.000 0.860 198 V CB 1.565 33.324 31.823 -0.107 0.000 0.991 198 V HN 0.801 nan 8.190 nan 0.000 0.427 199 Y N 5.187 125.352 120.300 -0.225 0.000 2.341 199 Y HA 0.871 5.421 4.550 -0.001 0.000 0.338 199 Y C -0.331 175.445 175.900 -0.207 0.000 0.965 199 Y CA -1.453 56.523 58.100 -0.207 0.000 1.108 199 Y CB 1.717 40.163 38.460 -0.024 0.000 1.180 199 Y HN 0.702 nan 8.280 nan 0.000 0.458 200 R N 4.099 124.030 120.500 -0.948 0.000 2.534 200 R HA 0.289 4.633 4.340 0.007 0.000 0.301 200 R C -1.378 174.351 176.300 -0.951 0.000 0.961 200 R CA -0.760 54.771 56.100 -0.948 0.000 0.871 200 R CB 1.419 31.142 30.300 -0.961 0.000 1.170 200 R HN 0.814 nan 8.270 nan 0.000 0.446 201 E N 4.190 123.959 120.200 -0.718 0.000 2.146 201 E HA 0.194 4.548 4.350 0.007 0.000 0.282 201 E C -0.833 175.718 176.600 -0.081 0.000 0.989 201 E CA -0.413 55.801 56.400 -0.309 0.000 0.799 201 E CB 0.719 30.364 29.700 -0.092 0.000 1.088 201 E HN 0.471 nan 8.360 nan 0.000 0.397 202 L N 5.165 126.434 121.223 0.076 0.000 2.302 202 L HA 0.193 4.537 4.340 0.007 0.000 0.285 202 L C 0.670 177.696 176.870 0.260 0.000 1.090 202 L CA -0.359 54.581 54.840 0.166 0.000 0.866 202 L CB 0.920 43.115 42.059 0.226 0.000 1.244 202 L HN 0.597 nan 8.230 nan 0.000 0.435 203 T N 2.993 117.623 114.554 0.128 0.000 2.828 203 T HA 0.218 4.573 4.350 0.007 0.000 0.290 203 T C -1.528 173.147 174.700 -0.042 0.000 1.019 203 T CA -1.420 60.705 62.100 0.041 0.000 1.031 203 T CB 1.378 70.259 68.868 0.022 0.000 1.001 203 T HN 0.257 nan 8.240 nan 0.000 0.531 204 P HA -0.010 nan 4.420 nan 0.000 0.217 204 P C 0.762 178.020 177.300 -0.070 0.000 1.150 204 P CA 0.959 63.936 63.100 -0.205 0.000 0.832 204 P CB 0.041 31.591 31.700 -0.249 0.000 0.787 205 D N -1.196 119.179 120.400 -0.041 0.000 2.149 205 D HA -0.158 4.487 4.640 0.007 0.000 0.198 205 D C 1.926 178.238 176.300 0.019 0.000 0.990 205 D CA 1.831 55.824 54.000 -0.011 0.000 0.839 205 D CB -1.537 39.260 40.800 -0.004 0.000 0.948 205 D HN 0.269 nan 8.370 nan 0.000 0.460 206 N N 0.181 118.912 118.700 0.050 0.000 2.392 206 N HA 0.297 5.041 4.740 0.007 0.000 0.177 206 N C 1.809 177.415 175.510 0.159 0.000 1.066 206 N CA 0.747 53.868 53.050 0.118 0.000 0.895 206 N CB -0.440 38.142 38.487 0.158 0.000 0.988 206 N HN 0.248 nan 8.380 nan 0.000 0.457 207 A N 1.300 124.189 122.820 0.115 0.000 2.032 207 A HA -0.007 4.317 4.320 0.007 0.000 0.221 207 A C 0.072 177.707 177.584 0.086 0.000 1.165 207 A CA 1.906 54.026 52.037 0.138 0.000 0.645 207 A CB -0.955 18.106 19.000 0.101 0.000 0.807 207 A HN 0.477 nan 8.150 nan 0.000 0.453 208 P HA -0.114 nan 4.420 nan 0.000 0.214 208 P C 0.407 177.656 177.300 -0.086 0.000 1.162 208 P CA 1.095 64.185 63.100 -0.018 0.000 0.871 208 P CB -0.190 31.496 31.700 -0.023 0.000 0.783 209 Q N -0.146 119.573 119.800 -0.136 0.000 2.800 209 Q HA 0.239 4.583 4.340 0.007 0.000 0.261 209 Q C 1.552 177.125 176.000 -0.712 0.000 1.093 209 Q CA -0.107 55.507 55.803 -0.316 0.000 0.943 209 Q CB -1.196 27.381 28.738 -0.270 0.000 1.591 209 Q HN 0.075 nan 8.270 nan 0.000 0.429 210 L N 0.185 121.155 121.223 -0.421 0.000 2.083 210 L HA -0.242 4.102 4.340 0.007 0.000 0.209 210 L C 1.923 178.531 176.870 -0.436 0.000 1.083 210 L CA 2.499 57.117 54.840 -0.371 0.000 0.752 210 L CB -1.569 40.480 42.059 -0.017 0.000 0.899 210 L HN 0.538 nan 8.230 nan 0.000 0.433 211 N N -0.112 118.403 118.700 -0.308 0.000 2.166 211 N HA -0.180 4.565 4.740 0.007 0.000 0.186 211 N C 1.574 176.947 175.510 -0.229 0.000 1.019 211 N CA 1.404 54.344 53.050 -0.184 0.000 0.856 211 N CB -0.308 38.104 38.487 -0.126 0.000 0.993 211 N HN 0.686 nan 8.380 nan 0.000 0.426 212 D N 0.171 120.347 120.400 -0.374 0.000 2.144 212 D HA -0.113 4.531 4.640 0.007 0.000 0.199 212 D C 1.517 177.758 176.300 -0.099 0.000 0.984 212 D CA 0.880 54.733 54.000 -0.245 0.000 0.834 212 D CB -0.288 40.357 40.800 -0.260 0.000 0.955 212 D HN 0.229 nan 8.370 nan 0.000 0.465 213 F N 1.118 121.029 119.950 -0.066 0.000 2.102 213 F HA -0.052 4.479 4.527 0.008 0.000 0.298 213 F C 2.473 178.176 175.800 -0.161 0.000 1.105 213 F CA 0.152 58.093 58.000 -0.098 0.000 1.239 213 F CB -1.194 37.748 39.000 -0.097 0.000 0.991 213 F HN -0.017 nan 8.300 nan 0.000 0.474 214 I N 0.231 120.769 120.570 -0.054 0.000 2.179 214 I HA -0.267 3.907 4.170 0.007 0.000 0.242 214 I C 2.654 178.663 176.117 -0.181 0.000 1.088 214 I CA 1.404 62.551 61.300 -0.256 0.000 1.357 214 I CB -1.274 36.574 38.000 -0.255 0.000 1.051 214 I HN 0.118 nan 8.210 nan 0.000 0.409 215 A N 1.453 124.217 122.820 -0.093 0.000 1.877 215 A HA -0.098 4.226 4.320 0.007 0.000 0.216 215 A C 2.631 180.199 177.584 -0.027 0.000 1.186 215 A CA 2.282 54.288 52.037 -0.052 0.000 0.620 215 A CB -1.314 17.663 19.000 -0.038 0.000 0.822 215 A HN 0.352 nan 8.150 nan 0.000 0.443 216 L N -1.145 120.075 121.223 -0.006 0.000 2.083 216 L HA 0.271 4.615 4.340 0.007 0.000 0.209 216 L C 2.829 179.707 176.870 0.014 0.000 1.083 216 L CA 2.538 57.391 54.840 0.022 0.000 0.752 216 L CB -2.128 39.968 42.059 0.061 0.000 0.899 216 L HN 0.695 nan 8.230 nan 0.000 0.433 217 A N -1.474 121.337 122.820 -0.016 0.000 2.209 217 A HA 0.065 4.389 4.320 0.007 0.000 0.212 217 A C 1.500 179.078 177.584 -0.010 0.000 1.158 217 A CA 0.504 52.520 52.037 -0.034 0.000 0.742 217 A CB -0.460 18.480 19.000 -0.099 0.000 0.790 217 A HN 0.779 nan 8.150 nan 0.000 0.472 218 Q N -1.078 118.714 119.800 -0.014 0.000 2.315 218 Q HA 0.375 4.719 4.340 0.007 0.000 0.289 218 Q C 1.211 177.256 176.000 0.075 0.000 1.044 218 Q CA 1.444 57.261 55.803 0.023 0.000 0.920 218 Q CB 0.228 28.973 28.738 0.012 0.000 1.214 218 Q HN 0.883 nan 8.270 nan 0.000 0.392 219 G N 1.622 110.492 108.800 0.117 0.000 2.179 219 G HA2 -0.191 3.773 3.960 0.007 0.000 0.260 219 G HA3 -0.191 3.773 3.960 0.007 0.000 0.260 219 G C 0.178 175.160 174.900 0.136 0.000 0.977 219 G CA -0.108 45.061 45.100 0.115 0.000 0.641 219 G HN 1.008 nan 8.290 nan 0.000 0.533 220 G N -1.464 107.433 108.800 0.162 0.000 2.694 220 G HA2 0.717 4.681 3.960 0.007 0.000 0.290 220 G HA3 0.717 4.681 3.960 0.007 0.000 0.290 220 G C -0.258 174.755 174.900 0.188 0.000 1.386 220 G CA 0.428 45.645 45.100 0.196 0.000 0.872 220 G HN 0.739 nan 8.290 nan 0.000 0.475 221 T N -0.380 114.286 114.554 0.186 0.000 2.940 221 T HA 0.465 4.819 4.350 0.007 0.000 0.309 221 T C 0.439 175.092 174.700 -0.079 0.000 1.056 221 T CA 0.487 62.637 62.100 0.083 0.000 1.137 221 T CB 0.795 69.717 68.868 0.090 0.000 0.976 221 T HN 1.342 nan 8.240 nan 0.000 0.547 222 L N 3.071 124.325 121.223 0.052 0.000 2.333 222 L HA 0.852 5.196 4.340 0.007 0.000 0.280 222 L C -0.200 176.635 176.870 -0.058 0.000 1.004 222 L CA -1.100 53.736 54.840 -0.007 0.000 0.820 222 L CB 1.059 43.237 42.059 0.198 0.000 1.247 222 L HN 0.723 nan 8.230 nan 0.000 0.416 223 V N 4.450 124.254 119.914 -0.183 0.000 2.448 223 V HA 0.827 4.951 4.120 0.007 0.000 0.295 223 V C -0.101 175.969 176.094 -0.039 0.000 1.025 223 V CA -0.575 61.684 62.300 -0.068 0.000 0.859 223 V CB 1.247 33.044 31.823 -0.044 0.000 0.988 223 V HN 0.838 nan 8.190 nan 0.000 0.431 224 L N 3.736 124.953 121.223 -0.010 0.000 2.376 224 L HA 0.944 5.289 4.340 0.007 0.000 0.258 224 L C -0.262 176.570 176.870 -0.064 0.000 1.013 224 L CA -0.610 54.179 54.840 -0.084 0.000 0.822 224 L CB 2.412 44.467 42.059 -0.007 0.000 1.388 224 L HN 0.661 nan 8.230 nan 0.000 0.413 225 S N -1.728 113.894 115.700 -0.130 0.000 2.595 225 S HA 0.598 5.072 4.470 0.007 0.000 0.281 225 S C -0.464 174.036 174.600 -0.167 0.000 1.117 225 S CA -0.715 57.345 58.200 -0.233 0.000 0.873 225 S CB 1.335 64.311 63.200 -0.375 0.000 1.108 225 S HN 0.808 nan 8.310 nan 0.000 0.477 226 H N -1.393 117.716 119.070 0.065 0.000 2.756 226 H HA -0.059 4.502 4.556 0.007 0.000 0.315 226 H C -2.354 172.985 175.328 0.018 0.000 1.210 226 H CA 0.828 56.870 56.048 -0.010 0.000 1.150 226 H CB -2.437 27.307 29.762 -0.030 0.000 1.463 226 H HN 0.510 nan 8.280 nan 0.000 0.427 227 P HA -0.108 nan 4.420 nan 0.000 0.226 227 P C 1.318 178.709 177.300 0.152 0.000 1.153 227 P CA 1.561 64.779 63.100 0.197 0.000 0.777 227 P CB 0.234 32.097 31.700 0.272 0.000 0.794 228 E N -1.346 118.904 120.200 0.085 0.000 2.204 228 E HA -0.226 4.129 4.350 0.007 0.000 0.195 228 E C 1.525 178.167 176.600 0.070 0.000 0.990 228 E CA 1.200 57.622 56.400 0.037 0.000 0.821 228 E CB -1.335 28.350 29.700 -0.025 0.000 0.750 228 E HN 0.475 nan 8.360 nan 0.000 0.477 229 H N 0.348 119.492 119.070 0.122 0.000 2.421 229 H HA 0.027 4.587 4.556 0.006 0.000 0.298 229 H C 0.458 175.840 175.328 0.089 0.000 1.087 229 H CA -0.113 55.991 56.048 0.095 0.000 1.330 229 H CB 0.006 29.827 29.762 0.098 0.000 1.388 229 H HN 0.071 nan 8.280 nan 0.000 0.526 230 L N 1.463 122.820 121.223 0.223 0.000 2.483 230 L HA -0.050 4.294 4.340 0.007 0.000 0.276 230 L C 0.737 177.688 176.870 0.135 0.000 1.213 230 L CA 0.097 55.040 54.840 0.172 0.000 0.843 230 L CB 0.614 42.776 42.059 0.171 0.000 1.107 230 L HN 0.177 nan 8.230 nan 0.000 0.487 231 T N 2.446 117.068 114.554 0.112 0.000 2.900 231 T HA 0.045 4.399 4.350 0.007 0.000 0.307 231 T C 1.376 176.139 174.700 0.104 0.000 1.065 231 T CA -0.215 61.939 62.100 0.089 0.000 1.105 231 T CB 0.683 69.588 68.868 0.062 0.000 0.979 231 T HN 0.534 nan 8.240 nan 0.000 0.544 232 R N 1.248 121.804 120.500 0.093 0.000 2.081 232 R HA -0.102 4.242 4.340 0.007 0.000 0.235 232 R C 2.373 178.766 176.300 0.155 0.000 1.131 232 R CA 1.536 57.704 56.100 0.114 0.000 0.960 232 R CB -0.064 30.291 30.300 0.092 0.000 0.856 232 R HN 0.718 nan 8.270 nan 0.000 0.436 233 E N 0.738 121.001 120.200 0.105 0.000 2.077 233 E HA -0.233 4.121 4.350 0.007 0.000 0.193 233 E C 2.105 178.792 176.600 0.144 0.000 0.989 233 E CA 1.026 57.474 56.400 0.080 0.000 0.800 233 E CB -0.071 29.625 29.700 -0.008 0.000 0.746 233 E HN 0.451 nan 8.360 nan 0.000 0.452 234 Q N 0.665 120.543 119.800 0.130 0.000 2.084 234 Q HA -0.178 4.166 4.340 0.007 0.000 0.202 234 Q C 2.297 178.433 176.000 0.227 0.000 0.978 234 Q CA 1.206 57.110 55.803 0.168 0.000 0.844 234 Q CB -0.008 28.808 28.738 0.130 0.000 0.898 234 Q HN 0.358 nan 8.270 nan 0.000 0.426 235 Q N -0.584 119.337 119.800 0.201 0.000 2.124 235 Q HA -0.206 4.138 4.340 0.007 0.000 0.202 235 Q C 1.748 177.885 176.000 0.229 0.000 0.977 235 Q CA 1.321 57.239 55.803 0.190 0.000 0.850 235 Q CB -0.230 28.597 28.738 0.147 0.000 0.901 235 Q HN 0.518 nan 8.270 nan 0.000 0.429 236 Y N 0.523 120.894 120.300 0.118 0.000 2.263 236 Y HA -0.238 4.316 4.550 0.006 0.000 0.292 236 Y C 2.482 178.475 175.900 0.155 0.000 1.130 236 Y CA 1.313 59.480 58.100 0.113 0.000 1.179 236 Y CB 0.024 38.538 38.460 0.090 0.000 0.998 236 Y HN 0.239 nan 8.280 nan 0.000 0.532 237 H N 0.234 119.519 119.070 0.360 0.000 2.253 237 H HA -0.246 4.314 4.556 0.007 0.000 0.296 237 H C 2.357 177.827 175.328 0.238 0.000 1.074 237 H CA 1.913 58.111 56.048 0.250 0.000 1.263 237 H CB -0.415 29.430 29.762 0.138 0.000 1.363 237 H HN 0.360 nan 8.280 nan 0.000 0.489 238 L N 0.388 121.705 121.223 0.156 0.000 2.040 238 L HA -0.302 4.042 4.340 0.007 0.000 0.228 238 L C 2.826 179.759 176.870 0.106 0.000 1.092 238 L CA 1.970 56.888 54.840 0.131 0.000 0.805 238 L CB -0.584 41.585 42.059 0.185 0.000 0.905 238 L HN 0.260 nan 8.230 nan 0.000 0.443 239 V N -0.995 118.974 119.914 0.091 0.000 2.343 239 V HA -0.318 3.806 4.120 0.007 0.000 0.247 239 V C 2.368 178.460 176.094 -0.002 0.000 1.051 239 V CA 1.910 64.219 62.300 0.016 0.000 1.036 239 V CB -0.438 31.346 31.823 -0.064 0.000 0.654 239 V HN 0.469 nan 8.190 nan 0.000 0.451 240 Q N -0.241 119.593 119.800 0.057 0.000 2.084 240 Q HA -0.119 4.225 4.340 0.007 0.000 0.202 240 Q C 2.037 178.074 176.000 0.062 0.000 0.978 240 Q CA 1.717 57.575 55.803 0.091 0.000 0.844 240 Q CB -0.452 28.444 28.738 0.263 0.000 0.898 240 Q HN 0.637 nan 8.270 nan 0.000 0.426 241 L N -0.060 121.194 121.223 0.051 0.000 2.083 241 L HA -0.216 4.128 4.340 0.007 0.000 0.209 241 L C 2.292 179.163 176.870 0.003 0.000 1.083 241 L CA 0.946 55.823 54.840 0.062 0.000 0.752 241 L CB -0.492 41.665 42.059 0.163 0.000 0.899 241 L HN 0.207 nan 8.230 nan 0.000 0.433 242 Q N -0.333 119.435 119.800 -0.053 0.000 2.170 242 Q HA -0.137 4.207 4.340 0.007 0.000 0.203 242 Q C 2.476 178.446 176.000 -0.050 0.000 0.976 242 Q CA 1.349 57.085 55.803 -0.111 0.000 0.858 242 Q CB -0.402 28.270 28.738 -0.110 0.000 0.907 242 Q HN 0.418 nan 8.270 nan 0.000 0.433 243 S N 1.004 116.695 115.700 -0.014 0.000 2.399 243 S HA -0.123 4.352 4.470 0.007 0.000 0.231 243 S C 0.600 175.204 174.600 0.006 0.000 1.022 243 S CA 0.542 58.743 58.200 0.002 0.000 0.983 243 S CB -0.041 63.163 63.200 0.008 0.000 0.803 243 S HN 0.461 nan 8.310 nan 0.000 0.480 244 Q N 0.455 120.261 119.800 0.009 0.000 2.432 244 Q HA 0.288 4.632 4.340 0.007 0.000 0.264 244 Q C 1.647 177.651 176.000 0.006 0.000 1.035 244 Q CA 0.581 56.393 55.803 0.015 0.000 0.908 244 Q CB 0.228 28.981 28.738 0.025 0.000 1.280 244 Q HN 0.465 nan 8.270 nan 0.000 0.455 245 E N 0.590 120.796 120.200 0.010 0.000 2.077 245 E HA -0.137 4.218 4.350 0.007 0.000 0.193 245 E C 0.730 177.332 176.600 0.003 0.000 0.989 245 E CA 1.946 58.350 56.400 0.007 0.000 0.800 245 E CB -0.921 28.785 29.700 0.010 0.000 0.746 245 E HN 0.772 nan 8.360 nan 0.000 0.452 246 H N -0.079 118.996 119.070 0.009 0.000 2.541 246 H HA 0.765 5.325 4.556 0.007 0.000 0.316 246 H C -0.100 175.233 175.328 0.009 0.000 1.043 246 H CA -0.692 55.361 56.048 0.009 0.000 1.232 246 H CB 0.527 30.300 29.762 0.018 0.000 1.406 246 H HN 0.233 nan 8.280 nan 0.000 0.469 247 R N 3.669 124.163 120.500 -0.011 0.000 2.537 247 R HA 0.189 4.533 4.340 0.007 0.000 0.280 247 R C -1.261 175.058 176.300 0.030 0.000 1.058 247 R CA -1.841 54.237 56.100 -0.036 0.000 1.057 247 R CB 0.819 31.050 30.300 -0.115 0.000 0.973 247 R HN 0.627 nan 8.270 nan 0.000 0.438 248 P HA -0.055 nan 4.420 nan 0.000 0.216 248 P C -0.614 176.887 177.300 0.335 0.000 1.153 248 P CA 1.132 64.372 63.100 0.234 0.000 0.848 248 P CB 0.115 32.033 31.700 0.364 0.000 0.787 249 F N -4.168 115.793 119.950 0.017 0.000 2.613 249 F HA 0.626 5.157 4.527 0.006 0.000 0.310 249 F C -0.301 175.513 175.800 0.024 0.000 1.085 249 F CA -1.760 56.253 58.000 0.022 0.000 0.945 249 F CB 1.217 40.225 39.000 0.013 0.000 1.298 249 F HN -0.513 nan 8.300 nan 0.000 0.455 250 R N 2.545 123.056 120.500 0.019 0.000 2.298 250 R HA 0.456 4.800 4.340 0.007 0.000 0.310 250 R C -1.552 174.719 176.300 -0.048 0.000 1.068 250 R CA -0.646 55.414 56.100 -0.067 0.000 0.957 250 R CB 1.391 31.715 30.300 0.041 0.000 1.003 250 R HN 0.849 nan 8.270 nan 0.000 0.454 251 L N 6.505 127.639 121.223 -0.149 0.000 2.305 251 L HA 0.509 4.853 4.340 0.007 0.000 0.284 251 L C -0.808 176.081 176.870 0.033 0.000 1.013 251 L CA -0.209 54.617 54.840 -0.025 0.000 0.819 251 L CB 1.125 43.123 42.059 -0.103 0.000 1.227 251 L HN 0.526 nan 8.230 nan 0.000 0.417 252 I N 4.534 125.137 120.570 0.055 0.000 2.433 252 I HA 0.525 4.699 4.170 0.007 0.000 0.292 252 I C 0.352 176.487 176.117 0.030 0.000 1.001 252 I CA -0.683 60.643 61.300 0.045 0.000 1.119 252 I CB 1.966 39.978 38.000 0.020 0.000 1.289 252 I HN 0.754 nan 8.210 nan 0.000 0.438 253 G N 7.289 116.102 108.800 0.022 0.000 2.417 253 G HA2 0.676 4.641 3.960 0.007 0.000 0.320 253 G HA3 0.676 4.641 3.960 0.007 0.000 0.320 253 G C -0.638 173.783 174.900 -0.798 0.000 1.204 253 G CA -0.420 44.580 45.100 -0.166 0.000 0.923 253 G HN 0.461 nan 8.290 nan 0.000 0.466 254 I N 2.355 122.512 120.570 -0.690 0.000 2.339 254 I HA 0.565 4.739 4.170 0.007 0.000 0.290 254 I C 0.554 176.242 176.117 -0.714 0.000 0.994 254 I CA -0.556 60.365 61.300 -0.630 0.000 1.191 254 I CB 1.776 39.619 38.000 -0.261 0.000 1.343 254 I HN 0.542 nan 8.210 nan 0.000 0.458 255 G N 3.345 111.741 108.800 -0.673 0.000 2.612 255 G HA2 0.281 4.245 3.960 0.007 0.000 0.298 255 G HA3 0.281 4.245 3.960 0.007 0.000 0.298 255 G C -0.281 174.665 174.900 0.076 0.000 1.336 255 G CA -0.291 44.700 45.100 -0.182 0.000 0.953 255 G HN 0.504 nan 8.290 nan 0.000 0.482 256 D N -0.472 120.011 120.400 0.137 0.000 2.144 256 D HA 0.036 4.680 4.640 0.007 0.000 0.199 256 D C 1.802 178.229 176.300 0.211 0.000 0.984 256 D CA 1.946 56.036 54.000 0.150 0.000 0.834 256 D CB 0.297 41.174 40.800 0.129 0.000 0.955 256 D HN 0.596 nan 8.370 nan 0.000 0.465 257 T N -3.154 111.526 114.554 0.210 0.000 2.901 257 T HA 0.537 4.891 4.350 0.007 0.000 0.293 257 T C 0.048 174.682 174.700 -0.110 0.000 1.084 257 T CA -0.879 61.236 62.100 0.026 0.000 1.008 257 T CB 1.776 70.645 68.868 0.003 0.000 1.170 257 T HN -0.025 nan 8.240 nan 0.000 0.509 258 S N 1.309 116.578 115.700 -0.718 0.000 2.573 258 S HA 0.164 4.638 4.470 0.007 0.000 0.277 258 S C 1.280 175.701 174.600 -0.298 0.000 1.346 258 S CA -0.865 56.911 58.200 -0.707 0.000 1.034 258 S CB 0.192 62.976 63.200 -0.693 0.000 0.879 258 S HN 0.618 nan 8.310 nan 0.000 0.528 259 L N 2.836 123.778 121.223 -0.469 0.000 1.971 259 L HA -0.116 4.229 4.340 0.007 0.000 0.215 259 L C 2.783 179.533 176.870 -0.199 0.000 1.072 259 L CA 2.220 56.745 54.840 -0.526 0.000 0.758 259 L CB -1.893 39.792 42.059 -0.622 0.000 0.889 259 L HN 0.878 nan 8.230 nan 0.000 0.433 260 V N -1.827 118.044 119.914 -0.071 0.000 2.370 260 V HA -0.274 3.850 4.120 0.007 0.000 0.252 260 V C 2.515 178.536 176.094 -0.122 0.000 1.068 260 V CA 2.222 64.472 62.300 -0.082 0.000 1.061 260 V CB -2.159 29.649 31.823 -0.024 0.000 0.656 260 V HN 0.561 nan 8.190 nan 0.000 0.455 261 E N 0.230 120.363 120.200 -0.112 0.000 2.371 261 E HA 0.148 4.502 4.350 0.007 0.000 0.194 261 E C 1.901 178.460 176.600 -0.068 0.000 1.012 261 E CA 1.019 57.367 56.400 -0.087 0.000 0.860 261 E CB -0.199 29.450 29.700 -0.085 0.000 0.811 261 E HN 0.615 nan 8.360 nan 0.000 0.502 262 L N 0.001 121.179 121.223 -0.076 0.000 2.121 262 L HA 0.435 4.779 4.340 0.007 0.000 0.200 262 L C 2.810 179.639 176.870 -0.068 0.000 1.077 262 L CA 1.939 56.754 54.840 -0.041 0.000 0.766 262 L CB -0.667 41.384 42.059 -0.013 0.000 0.931 262 L HN 0.245 nan 8.230 nan 0.000 0.452 263 A N 0.066 122.817 122.820 -0.114 0.000 1.903 263 A HA -0.270 4.054 4.320 0.007 0.000 0.219 263 A C 2.421 179.931 177.584 -0.123 0.000 1.191 263 A CA 2.576 54.533 52.037 -0.134 0.000 0.638 263 A CB -1.395 17.470 19.000 -0.224 0.000 0.823 263 A HN 0.634 nan 8.150 nan 0.000 0.451 264 A N -1.120 121.624 122.820 -0.126 0.000 1.873 264 A HA -0.066 4.259 4.320 0.007 0.000 0.215 264 A C 2.527 180.073 177.584 -0.063 0.000 1.186 264 A CA 2.251 54.229 52.037 -0.099 0.000 0.616 264 A CB -1.041 17.902 19.000 -0.093 0.000 0.823 264 A HN 0.697 nan 8.150 nan 0.000 0.442 265 S N -0.418 115.252 115.700 -0.050 0.000 2.356 265 S HA -0.019 4.455 4.470 0.007 0.000 0.223 265 S C 0.967 175.555 174.600 -0.021 0.000 1.032 265 S CA 1.522 59.705 58.200 -0.029 0.000 1.005 265 S CB -0.707 62.482 63.200 -0.018 0.000 0.867 265 S HN 1.008 nan 8.310 nan 0.000 0.449 266 N N -0.960 117.727 118.700 -0.022 0.000 2.314 266 N HA 0.520 5.264 4.740 0.007 0.000 0.294 266 N C -0.465 175.032 175.510 -0.021 0.000 1.029 266 N CA -0.040 53.003 53.050 -0.011 0.000 0.845 266 N CB 0.168 38.654 38.487 -0.001 0.000 1.321 266 N HN 0.758 nan 8.380 nan 0.000 0.481 267 H N 0.753 119.815 119.070 -0.014 0.000 2.964 267 H HA 0.537 5.098 4.556 0.007 0.000 0.328 267 H C -0.035 175.286 175.328 -0.012 0.000 1.030 267 H CA 0.423 56.458 56.048 -0.022 0.000 1.445 267 H CB 0.009 29.765 29.762 -0.010 0.000 1.449 267 H HN 0.724 nan 8.280 nan 0.000 0.581 268 I N 4.733 125.284 120.570 -0.032 0.000 2.545 268 I HA 0.240 4.415 4.170 0.007 0.000 0.292 268 I C 0.889 177.000 176.117 -0.009 0.000 1.040 268 I CA -0.592 60.701 61.300 -0.012 0.000 1.068 268 I CB 1.697 39.680 38.000 -0.027 0.000 1.251 268 I HN 0.881 nan 8.210 nan 0.000 0.424 269 I N 2.120 122.705 120.570 0.024 0.000 2.752 269 I HA 0.231 4.405 4.170 0.007 0.000 0.287 269 I C 1.355 177.494 176.117 0.036 0.000 1.188 269 I CA -0.157 61.157 61.300 0.024 0.000 1.427 269 I CB 0.954 38.979 38.000 0.041 0.000 1.365 269 I HN 0.731 nan 8.210 nan 0.000 0.585 270 A N 3.999 126.832 122.820 0.021 0.000 1.902 270 A HA -0.160 4.164 4.320 0.007 0.000 0.217 270 A C 1.995 179.653 177.584 0.123 0.000 1.181 270 A CA 1.851 53.928 52.037 0.067 0.000 0.623 270 A CB -0.762 18.251 19.000 0.021 0.000 0.818 270 A HN 0.939 nan 8.150 nan 0.000 0.443 271 E N -0.334 119.877 120.200 0.018 0.000 2.077 271 E HA -0.111 4.243 4.350 0.007 0.000 0.193 271 E C 2.290 178.918 176.600 0.046 0.000 0.989 271 E CA 1.652 58.036 56.400 -0.026 0.000 0.800 271 E CB -0.710 28.884 29.700 -0.177 0.000 0.746 271 E HN 0.543 nan 8.360 nan 0.000 0.452 272 L N 0.261 121.509 121.223 0.042 0.000 2.083 272 L HA -0.139 4.205 4.340 0.007 0.000 0.209 272 L C 2.529 179.443 176.870 0.074 0.000 1.083 272 L CA 2.313 57.187 54.840 0.058 0.000 0.752 272 L CB -1.744 40.354 42.059 0.065 0.000 0.899 272 L HN 0.282 nan 8.230 nan 0.000 0.433 273 Y N -1.365 118.920 120.300 -0.024 0.000 2.274 273 Y HA -0.263 4.292 4.550 0.007 0.000 0.290 273 Y C 2.499 178.397 175.900 -0.004 0.000 1.145 273 Y CA 1.946 60.012 58.100 -0.057 0.000 1.203 273 Y CB -0.354 38.071 38.460 -0.058 0.000 0.984 273 Y HN 0.492 nan 8.280 nan 0.000 0.533 274 Y N 0.346 120.596 120.300 -0.082 0.000 2.145 274 Y HA -0.319 4.235 4.550 0.007 0.000 0.286 274 Y C 2.758 178.549 175.900 -0.183 0.000 1.145 274 Y CA 1.782 59.806 58.100 -0.127 0.000 1.148 274 Y CB -0.894 37.539 38.460 -0.045 0.000 0.981 274 Y HN 0.371 nan 8.280 nan 0.000 0.507 275 C N -1.142 118.117 119.300 -0.068 0.000 2.429 275 C HA -0.103 4.361 4.460 0.007 0.000 0.277 275 C C 2.976 177.847 174.990 -0.199 0.000 1.262 275 C CA 0.857 59.798 59.018 -0.129 0.000 1.733 275 C CB -2.406 25.311 27.740 -0.039 0.000 2.010 275 C HN 0.475 nan 8.230 nan 0.000 0.483 276 F N 1.825 121.632 119.950 -0.238 0.000 2.171 276 F HA 0.398 4.929 4.527 0.007 0.000 0.300 276 F C 2.113 177.681 175.800 -0.388 0.000 1.090 276 F CA 0.958 58.796 58.000 -0.271 0.000 1.293 276 F CB -1.420 37.360 39.000 -0.367 0.000 1.013 276 F HN 0.653 nan 8.300 nan 0.000 0.486 280 Q N 1.677 121.567 119.800 0.150 0.000 2.295 280 Q HA 0.668 5.012 4.340 0.007 0.000 0.259 280 Q C -1.071 175.170 176.000 0.403 0.000 0.976 280 Q CA -0.301 55.722 55.803 0.366 0.000 0.923 280 Q CB 0.591 29.454 28.738 0.209 0.000 1.185 280 Q HN 0.480 nan 8.270 nan 0.000 0.410 281 I N 2.555 123.336 120.570 0.352 0.000 2.785 281 I HA 0.541 4.716 4.170 0.007 0.000 0.302 281 I C -1.011 174.672 176.117 -0.723 0.000 1.069 281 I CA -0.669 60.633 61.300 0.003 0.000 1.045 281 I CB 2.362 40.372 38.000 0.017 0.000 1.236 281 I HN 0.826 nan 8.210 nan 0.000 0.429 282 A N 4.387 126.790 122.820 -0.695 0.000 2.258 282 A HA 0.503 4.828 4.320 0.007 0.000 0.316 282 A C -0.498 176.819 177.584 -0.445 0.000 1.279 282 A CA -0.382 51.079 52.037 -0.960 0.000 0.876 282 A CB 0.208 18.913 19.000 -0.492 0.000 1.170 282 A HN 0.766 nan 8.150 nan 0.000 0.520 283 C N 2.381 121.425 119.300 -0.428 0.000 2.662 283 C HA 0.387 4.851 4.460 0.007 0.000 0.420 283 C C 0.466 175.034 174.990 -0.702 0.000 1.314 283 C CA 0.250 59.018 59.018 -0.417 0.000 1.963 283 C CB -0.970 26.629 27.740 -0.234 0.000 2.686 283 C HN 0.729 nan 8.230 nan 0.000 0.609 284 L N 5.039 125.395 121.223 -1.446 0.000 2.362 284 L HA 0.392 4.736 4.340 0.007 0.000 0.275 284 L C -2.295 174.186 176.870 -0.648 0.000 0.998 284 L CA -1.667 52.590 54.840 -0.971 0.000 0.820 284 L CB 2.021 43.532 42.059 -0.913 0.000 1.270 284 L HN 0.374 nan 8.230 nan 0.000 0.415 285 P HA 0.041 nan 4.420 nan 0.000 0.265 285 P C 0.122 177.379 177.300 -0.073 0.000 1.222 285 P CA -0.281 62.730 63.100 -0.148 0.000 0.767 285 P CB 0.444 32.081 31.700 -0.105 0.000 0.801 286 L N 2.134 123.349 121.223 -0.014 0.000 2.650 286 L HA 0.039 4.384 4.340 0.007 0.000 0.235 286 L C 1.200 178.077 176.870 0.011 0.000 1.149 286 L CA 1.121 55.975 54.840 0.025 0.000 0.887 286 L CB -1.696 40.383 42.059 0.034 0.000 1.021 286 L HN 0.287 nan 8.230 nan 0.000 0.441 287 T N 0.000 114.552 114.554 -0.003 0.000 3.816 287 T HA 0.000 4.354 4.350 0.007 0.000 0.228 287 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 287 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 287 T HN 0.000 nan 8.240 nan 0.000 0.658