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 2ftx_1_A DATA FIRST_RESID 133 DATA SEQUENCE NDAAEVALYE RLLQLRVLPG ASDVHDVRFV FGDDSRCWIE VAXHGDHVIG DATA SEQUENCE NSHPALDPKS RATLEHVLTV QGDLAAFLVV ARDXLLASL 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 133 N HA 0.000 nan 4.740 nan 0.000 0.220 133 N C 0.000 175.527 175.510 0.029 0.000 1.280 133 N CA 0.000 53.062 53.050 0.020 0.000 0.885 133 N CB 0.000 38.496 38.487 0.015 0.000 1.341 134 D N 0.090 120.509 120.400 0.032 0.000 2.133 134 D HA -0.094 4.546 4.640 0.000 0.000 0.195 134 D C 1.752 178.080 176.300 0.048 0.000 0.997 134 D CA 2.467 56.493 54.000 0.044 0.000 0.840 134 D CB -0.579 40.242 40.800 0.035 0.000 0.947 134 D HN 0.692 nan 8.370 nan 0.000 0.452 135 A N 0.836 123.677 122.820 0.034 0.000 1.933 135 A HA -0.020 4.300 4.320 0.000 0.000 0.218 135 A C 2.300 179.908 177.584 0.040 0.000 1.175 135 A CA 2.150 54.207 52.037 0.033 0.000 0.628 135 A CB -0.644 18.368 19.000 0.020 0.000 0.814 135 A HN 0.245 nan 8.150 nan 0.000 0.444 136 A N -0.292 122.548 122.820 0.034 0.000 1.930 136 A HA -0.123 4.197 4.320 0.000 0.000 0.217 136 A C 1.916 179.523 177.584 0.038 0.000 1.175 136 A CA 1.485 53.539 52.037 0.029 0.000 0.627 136 A CB -0.443 18.568 19.000 0.017 0.000 0.815 136 A HN 0.624 nan 8.150 nan 0.000 0.443 137 E N -0.337 119.896 120.200 0.055 0.000 2.106 137 E HA -0.111 4.240 4.350 0.000 0.000 0.192 137 E C 1.964 178.671 176.600 0.179 0.000 0.984 137 E CA 1.151 57.598 56.400 0.077 0.000 0.806 137 E CB -0.243 29.520 29.700 0.106 0.000 0.750 137 E HN 0.382 nan 8.360 nan 0.000 0.458 138 V N 1.482 121.500 119.914 0.173 0.000 2.332 138 V HA -0.299 3.821 4.120 0.000 0.000 0.248 138 V C 2.341 178.528 176.094 0.155 0.000 1.055 138 V CA 1.931 64.343 62.300 0.186 0.000 1.038 138 V CB -0.656 31.222 31.823 0.092 0.000 0.651 138 V HN 0.320 nan 8.190 nan 0.000 0.450 139 A N -0.513 122.362 122.820 0.092 0.000 1.933 139 A HA -0.184 4.136 4.320 0.000 0.000 0.218 139 A C 2.134 179.755 177.584 0.061 0.000 1.175 139 A CA 1.981 54.057 52.037 0.065 0.000 0.628 139 A CB -0.511 18.512 19.000 0.038 0.000 0.814 139 A HN 0.450 nan 8.150 nan 0.000 0.444 140 L N -1.737 119.509 121.223 0.038 0.000 2.056 140 L HA -0.066 4.274 4.340 0.000 0.000 0.207 140 L C 2.221 179.087 176.870 -0.006 0.000 1.078 140 L CA 1.780 56.609 54.840 -0.019 0.000 0.749 140 L CB -0.953 41.051 42.059 -0.092 0.000 0.901 140 L HN 0.446 nan 8.230 nan 0.000 0.433 141 Y N 0.577 120.890 120.300 0.021 0.000 2.207 141 Y HA -0.239 4.311 4.550 0.000 0.000 0.287 141 Y C 2.574 178.492 175.900 0.030 0.000 1.156 141 Y CA 1.959 60.075 58.100 0.027 0.000 1.182 141 Y CB -0.316 38.162 38.460 0.029 0.000 0.979 141 Y HN 0.363 nan 8.280 nan 0.000 0.521 142 E N -0.526 119.791 120.200 0.195 0.000 2.106 142 E HA -0.218 4.132 4.350 0.000 0.000 0.192 142 E C 2.298 178.954 176.600 0.093 0.000 0.984 142 E CA 0.895 57.367 56.400 0.120 0.000 0.806 142 E CB -0.139 29.611 29.700 0.083 0.000 0.750 142 E HN 0.360 nan 8.360 nan 0.000 0.458 143 R N 0.860 121.404 120.500 0.074 0.000 2.066 143 R HA -0.111 4.230 4.340 0.000 0.000 0.232 143 R C 2.291 178.622 176.300 0.052 0.000 1.131 143 R CA 0.975 57.105 56.100 0.050 0.000 0.955 143 R CB -0.141 30.176 30.300 0.028 0.000 0.851 143 R HN 0.133 nan 8.270 nan 0.000 0.432 144 L N 0.409 121.662 121.223 0.050 0.000 2.027 144 L HA -0.148 4.192 4.340 0.000 0.000 0.206 144 L C 2.225 179.141 176.870 0.078 0.000 1.074 144 L CA 1.151 56.018 54.840 0.045 0.000 0.745 144 L CB -0.156 41.913 42.059 0.016 0.000 0.898 144 L HN 0.265 nan 8.230 nan 0.000 0.433 145 L N -1.457 119.835 121.223 0.116 0.000 2.446 145 L HA 0.025 4.366 4.340 0.000 0.000 0.219 145 L C 0.568 177.515 176.870 0.128 0.000 1.116 145 L CA -0.093 54.823 54.840 0.127 0.000 0.844 145 L CB -0.003 42.147 42.059 0.151 0.000 0.970 145 L HN 0.271 nan 8.230 nan 0.000 0.457 146 Q N 0.647 120.513 119.800 0.110 0.000 2.453 146 Q HA -0.204 4.136 4.340 0.000 0.000 0.294 146 Q C -0.626 175.447 176.000 0.121 0.000 1.295 146 Q CA 0.781 56.651 55.803 0.112 0.000 0.853 146 Q CB -1.583 27.227 28.738 0.120 0.000 1.193 146 Q HN 0.254 nan 8.270 nan 0.000 0.461 147 L N -0.060 121.211 121.223 0.081 0.000 2.406 147 L HA 0.521 4.861 4.340 0.000 0.000 0.272 147 L C -0.565 176.313 176.870 0.013 0.000 0.980 147 L CA -0.258 54.579 54.840 -0.004 0.000 0.831 147 L CB 1.559 43.623 42.059 0.010 0.000 1.253 147 L HN 0.116 nan 8.230 nan 0.000 0.406 148 R N 3.249 123.737 120.500 -0.021 0.000 2.514 148 R HA 0.803 5.144 4.340 0.000 0.000 0.301 148 R C -1.294 174.997 176.300 -0.016 0.000 0.962 148 R CA -0.767 55.330 56.100 -0.004 0.000 0.882 148 R CB 2.292 32.587 30.300 -0.009 0.000 1.143 148 R HN 0.452 nan 8.270 nan 0.000 0.452 149 V N 4.983 124.878 119.914 -0.031 0.000 2.357 149 V HA 0.405 4.525 4.120 0.000 0.000 0.284 149 V C -0.732 175.274 176.094 -0.147 0.000 1.018 149 V CA -0.665 61.563 62.300 -0.121 0.000 0.841 149 V CB 1.168 32.941 31.823 -0.082 0.000 0.991 149 V HN 0.454 nan 8.190 nan 0.000 0.437 150 L N 6.906 128.009 121.223 -0.200 0.000 2.333 150 L HA 0.715 5.055 4.340 0.000 0.000 0.263 150 L C -2.489 174.268 176.870 -0.188 0.000 1.014 150 L CA -2.138 52.603 54.840 -0.165 0.000 0.820 150 L CB 2.192 44.155 42.059 -0.160 0.000 1.352 150 L HN 0.354 nan 8.230 nan 0.000 0.421 151 P HA 0.174 nan 4.420 nan 0.000 0.265 151 P C -0.159 177.046 177.300 -0.159 0.000 1.193 151 P CA -0.127 62.891 63.100 -0.138 0.000 0.765 151 P CB 0.415 32.052 31.700 -0.106 0.000 0.823 152 G N 1.948 110.663 108.800 -0.142 0.000 2.606 152 G HA2 0.311 4.271 3.960 0.000 0.000 0.252 152 G HA3 0.311 4.271 3.960 0.000 0.000 0.252 152 G C 1.066 175.889 174.900 -0.129 0.000 1.206 152 G CA 0.012 45.029 45.100 -0.137 0.000 0.861 152 G HN 0.487 nan 8.290 nan 0.000 0.561 153 A N 0.356 123.085 122.820 -0.150 0.000 2.016 153 A HA 0.240 4.560 4.320 0.000 0.000 0.217 153 A C 1.828 179.385 177.584 -0.045 0.000 1.162 153 A CA 1.276 53.245 52.037 -0.113 0.000 0.662 153 A CB -0.377 18.541 19.000 -0.137 0.000 0.812 153 A HN 0.704 nan 8.150 nan 0.000 0.450 154 S N -0.183 115.514 115.700 -0.005 0.000 2.565 154 S HA 0.196 4.667 4.470 0.000 0.000 0.276 154 S C 0.549 175.147 174.600 -0.004 0.000 1.326 154 S CA -0.482 57.738 58.200 0.035 0.000 1.045 154 S CB 0.500 63.782 63.200 0.137 0.000 0.918 154 S HN 0.375 nan 8.310 nan 0.000 0.505 155 D N 2.858 123.249 120.400 -0.015 0.000 2.144 155 D HA -0.072 4.568 4.640 0.000 0.000 0.200 155 D C 1.837 178.100 176.300 -0.062 0.000 0.978 155 D CA 1.027 55.006 54.000 -0.035 0.000 0.833 155 D CB -0.035 40.746 40.800 -0.032 0.000 0.961 155 D HN 0.353 nan 8.370 nan 0.000 0.470 156 V N -0.333 119.521 119.914 -0.101 0.000 2.331 156 V HA -0.089 4.032 4.120 0.000 0.000 0.242 156 V C 0.337 176.223 176.094 -0.346 0.000 1.034 156 V CA 1.043 63.193 62.300 -0.251 0.000 1.027 156 V CB -0.461 31.145 31.823 -0.361 0.000 0.667 156 V HN 0.196 nan 8.190 nan 0.000 0.457 157 H N 1.432 120.510 119.070 0.014 0.000 2.702 157 H HA 0.230 4.786 4.556 0.000 0.000 0.252 157 H C 0.245 175.561 175.328 -0.020 0.000 1.493 157 H CA -0.212 55.844 56.048 0.013 0.000 1.273 157 H CB 0.054 29.847 29.762 0.052 0.000 1.537 157 H HN 0.431 nan 8.280 nan 0.000 0.547 158 D N 1.144 121.549 120.400 0.008 0.000 2.339 158 D HA -0.025 4.616 4.640 0.000 0.000 0.217 158 D C 0.038 176.280 176.300 -0.098 0.000 1.050 158 D CA 0.062 54.036 54.000 -0.043 0.000 0.856 158 D CB 0.348 41.118 40.800 -0.051 0.000 0.922 158 D HN 0.171 nan 8.370 nan 0.000 0.518 159 V N 1.093 120.930 119.914 -0.127 0.000 2.357 159 V HA 0.316 4.436 4.120 0.000 0.000 0.284 159 V C 0.017 175.916 176.094 -0.325 0.000 1.018 159 V CA -0.981 61.144 62.300 -0.291 0.000 0.841 159 V CB 1.558 33.139 31.823 -0.403 0.000 0.991 159 V HN 0.028 nan 8.190 nan 0.000 0.437 160 R N 4.281 124.579 120.500 -0.337 0.000 2.295 160 R HA 0.526 4.866 4.340 0.000 0.000 0.324 160 R C -1.520 174.594 176.300 -0.309 0.000 0.968 160 R CA -0.487 55.484 56.100 -0.214 0.000 0.837 160 R CB 0.724 30.897 30.300 -0.211 0.000 1.133 160 R HN 0.489 nan 8.270 nan 0.000 0.450 161 F N 3.935 123.912 119.950 0.045 0.000 2.410 161 F HA 0.323 4.850 4.527 0.001 0.000 0.349 161 F C -0.027 175.655 175.800 -0.196 0.000 1.117 161 F CA -0.576 57.343 58.000 -0.135 0.000 1.104 161 F CB 1.827 40.733 39.000 -0.156 0.000 1.122 161 F HN 0.093 nan 8.300 nan 0.000 0.483 162 V N 4.965 124.813 119.914 -0.109 0.000 2.409 162 V HA 0.390 4.510 4.120 0.000 0.000 0.291 162 V C -0.580 175.396 176.094 -0.197 0.000 1.020 162 V CA -0.920 61.364 62.300 -0.026 0.000 0.848 162 V CB 1.205 33.056 31.823 0.047 0.000 0.990 162 V HN 0.421 nan 8.190 nan 0.000 0.430 163 F N 2.866 122.923 119.950 0.178 0.000 2.443 163 F HA 0.823 5.350 4.527 0.000 0.000 0.335 163 F C 0.944 176.799 175.800 0.092 0.000 1.104 163 F CA 0.508 58.572 58.000 0.107 0.000 1.013 163 F CB 1.651 40.687 39.000 0.060 0.000 1.136 163 F HN 0.862 nan 8.300 nan 0.000 0.470 164 G N 2.822 111.772 108.800 0.251 0.000 2.660 164 G HA2 -0.236 3.724 3.960 0.000 0.000 0.215 164 G HA3 -0.236 3.724 3.960 0.000 0.000 0.215 164 G C 0.146 175.120 174.900 0.122 0.000 1.345 164 G CA -0.052 45.148 45.100 0.166 0.000 0.877 164 G HN 0.773 nan 8.290 nan 0.000 0.549 165 D N -0.075 120.384 120.400 0.097 0.000 2.323 165 D HA 0.205 4.845 4.640 0.000 0.000 0.209 165 D C 0.712 177.057 176.300 0.076 0.000 0.973 165 D CA 1.634 55.679 54.000 0.075 0.000 0.874 165 D CB 0.249 41.084 40.800 0.059 0.000 0.930 165 D HN 0.569 nan 8.370 nan 0.000 0.521 166 D N -1.372 119.085 120.400 0.095 0.000 2.712 166 D HA 0.350 4.990 4.640 0.000 0.000 0.252 166 D C -0.336 176.046 176.300 0.137 0.000 1.123 166 D CA -0.720 53.340 54.000 0.099 0.000 1.109 166 D CB 1.602 42.459 40.800 0.094 0.000 1.313 166 D HN -0.226 nan 8.370 nan 0.000 0.629 167 S N 0.033 115.821 115.700 0.148 0.000 2.815 167 S HA 0.033 4.503 4.470 0.000 0.000 0.254 167 S C 1.411 176.216 174.600 0.342 0.000 1.197 167 S CA -0.351 57.986 58.200 0.227 0.000 1.216 167 S CB -0.383 62.910 63.200 0.153 0.000 0.871 167 S HN 0.323 nan 8.310 nan 0.000 0.473 168 R N 0.146 120.812 120.500 0.277 0.000 2.062 168 R HA 0.062 4.402 4.340 0.000 0.000 0.226 168 R C -0.050 176.397 176.300 0.244 0.000 1.125 168 R CA 0.795 57.044 56.100 0.249 0.000 0.966 168 R CB -0.592 29.799 30.300 0.152 0.000 0.861 168 R HN 0.399 nan 8.270 nan 0.000 0.433 169 C N 2.437 121.889 119.300 0.254 0.000 2.369 169 C HA 0.661 5.121 4.460 0.000 0.000 0.322 169 C C -0.623 174.616 174.990 0.414 0.000 1.258 169 C CA -0.949 58.192 59.018 0.205 0.000 1.487 169 C CB 0.566 28.427 27.740 0.202 0.000 2.165 169 C HN 0.696 nan 8.230 nan 0.000 0.483 170 W N 3.045 124.514 121.300 0.281 0.000 3.118 170 W HA 0.836 5.497 4.660 0.000 0.000 0.328 170 W C -1.927 174.746 176.519 0.256 0.000 1.239 170 W CA -1.272 56.223 57.345 0.249 0.000 1.176 170 W CB 1.093 30.640 29.460 0.145 0.000 1.433 170 W HN 0.626 nan 8.180 nan 0.000 0.562 171 I N 1.165 122.130 120.570 0.659 0.000 2.722 171 I HA 0.371 4.541 4.170 0.000 0.000 0.295 171 I C -1.109 175.364 176.117 0.593 0.000 1.161 171 I CA -0.526 61.095 61.300 0.536 0.000 1.032 171 I CB 2.748 41.009 38.000 0.434 0.000 1.244 171 I HN 0.567 nan 8.210 nan 0.000 0.421 172 E N 5.624 126.116 120.200 0.486 0.000 2.195 172 E HA 0.647 4.997 4.350 0.000 0.000 0.271 172 E C -1.343 175.398 176.600 0.235 0.000 0.923 172 E CA -0.713 55.871 56.400 0.308 0.000 0.790 172 E CB 2.656 32.519 29.700 0.272 0.000 1.155 172 E HN 0.445 nan 8.360 nan 0.000 0.402 173 V N -1.132 118.899 119.914 0.195 0.000 3.159 173 V HA 0.929 5.050 4.120 0.000 0.000 0.308 173 V C -0.643 175.553 176.094 0.170 0.000 1.190 173 V CA -0.851 61.556 62.300 0.178 0.000 1.037 173 V CB 1.484 33.364 31.823 0.094 0.000 1.060 173 V HN 0.762 nan 8.190 nan 0.000 0.437 177 G N 1.235 110.111 108.800 0.127 0.000 2.408 177 G HA2 -0.116 3.844 3.960 0.000 0.000 0.682 177 G HA3 -0.116 3.844 3.960 0.000 0.000 0.682 177 G C -0.383 174.541 174.900 0.041 0.000 1.303 177 G CA -0.080 45.069 45.100 0.083 0.000 0.966 177 G HN 0.521 nan 8.290 nan 0.000 0.560 178 D N -0.347 120.057 120.400 0.007 0.000 2.149 178 D HA 0.048 4.688 4.640 0.000 0.000 0.201 178 D C 1.175 177.386 176.300 -0.148 0.000 0.972 178 D CA 1.310 55.247 54.000 -0.106 0.000 0.835 178 D CB -0.092 40.581 40.800 -0.213 0.000 0.966 178 D HN 0.522 nan 8.370 nan 0.000 0.476 179 H N 0.091 119.204 119.070 0.070 0.000 2.553 179 H HA 0.165 4.721 4.556 0.001 0.000 0.222 179 H C 1.477 176.923 175.328 0.197 0.000 1.779 179 H CA -0.408 55.708 56.048 0.114 0.000 1.241 179 H CB 0.271 30.110 29.762 0.128 0.000 1.647 179 H HN -0.107 nan 8.280 nan 0.000 0.523 180 V N -1.571 118.451 119.914 0.179 0.000 2.871 180 V HA 0.012 4.133 4.120 0.000 0.000 0.256 180 V C 0.892 177.078 176.094 0.154 0.000 1.082 180 V CA 0.517 62.912 62.300 0.158 0.000 1.105 180 V CB -0.003 31.820 31.823 0.000 0.000 0.713 180 V HN 0.281 nan 8.190 nan 0.000 0.473 181 I N 2.397 123.000 120.570 0.054 0.000 2.312 181 I HA 0.597 4.768 4.170 0.000 0.000 0.291 181 I C 1.006 176.906 176.117 -0.361 0.000 1.031 181 I CA 0.441 61.709 61.300 -0.053 0.000 1.293 181 I CB 0.059 38.066 38.000 0.011 0.000 1.403 181 I HN 0.227 nan 8.210 nan 0.000 0.484 182 G N 6.556 115.049 108.800 -0.511 0.000 2.695 182 G HA2 0.233 4.193 3.960 0.000 0.000 0.213 182 G HA3 0.233 4.193 3.960 0.000 0.000 0.213 182 G C 0.249 175.060 174.900 -0.149 0.000 1.406 182 G CA -0.567 44.099 45.100 -0.724 0.000 1.049 182 G HN 0.549 nan 8.290 nan 0.000 0.573 183 N N -0.026 118.698 118.700 0.041 0.000 2.399 183 N HA 0.367 5.107 4.740 0.000 0.000 0.250 183 N C 0.162 175.743 175.510 0.118 0.000 1.272 183 N CA 0.288 53.421 53.050 0.139 0.000 0.928 183 N CB 1.298 39.968 38.487 0.306 0.000 1.158 183 N HN 0.620 nan 8.380 nan 0.000 0.463 184 S N -0.842 114.747 115.700 -0.184 0.000 2.588 184 S HA 0.361 4.832 4.470 0.000 0.000 0.275 184 S C -1.278 172.778 174.600 -0.906 0.000 1.130 184 S CA -0.955 56.908 58.200 -0.562 0.000 0.855 184 S CB 2.571 65.630 63.200 -0.236 0.000 1.116 184 S HN 0.651 nan 8.310 nan 0.000 0.472 185 H N 0.903 119.099 119.070 -1.455 0.000 2.538 185 H HA 0.453 5.009 4.556 0.000 0.000 0.353 185 H C -2.926 172.087 175.328 -0.524 0.000 1.109 185 H CA -1.678 53.807 56.048 -0.938 0.000 1.192 185 H CB 1.791 30.942 29.762 -1.017 0.000 1.555 185 H HN 0.407 nan 8.280 nan 0.000 0.518 186 P HA -0.204 nan 4.420 nan 0.000 0.266 186 P C -0.793 176.295 177.300 -0.352 0.000 1.126 186 P CA 0.612 63.365 63.100 -0.578 0.000 0.751 186 P CB 0.099 31.568 31.700 -0.385 0.000 0.719 187 A N 4.222 126.900 122.820 -0.236 0.000 2.531 187 A HA 0.232 4.552 4.320 0.000 0.000 0.236 187 A C 0.225 177.731 177.584 -0.130 0.000 1.062 187 A CA 0.203 52.151 52.037 -0.148 0.000 0.760 187 A CB -0.384 18.569 19.000 -0.077 0.000 0.995 187 A HN 0.523 nan 8.150 nan 0.000 0.501 188 L N 1.784 122.945 121.223 -0.103 0.000 2.334 188 L HA 0.366 4.706 4.340 0.000 0.000 0.272 188 L C 0.007 176.843 176.870 -0.056 0.000 1.020 188 L CA -1.093 53.697 54.840 -0.083 0.000 0.812 188 L CB 1.656 43.669 42.059 -0.078 0.000 1.264 188 L HN 0.901 nan 8.230 nan 0.000 0.439 189 D N 1.083 121.454 120.400 -0.049 0.000 2.360 189 D HA 0.135 4.776 4.640 0.000 0.000 0.242 189 D C -2.150 174.135 176.300 -0.026 0.000 1.184 189 D CA -1.870 52.110 54.000 -0.033 0.000 0.930 189 D CB 0.404 41.186 40.800 -0.030 0.000 1.161 189 D HN 0.129 nan 8.370 nan 0.000 0.447 190 P HA -0.180 nan 4.420 nan 0.000 0.216 190 P C 1.321 178.613 177.300 -0.013 0.000 1.150 190 P CA 1.776 64.869 63.100 -0.011 0.000 0.837 190 P CB 0.070 31.770 31.700 -0.001 0.000 0.786 191 K N -0.308 120.086 120.400 -0.010 0.000 2.032 191 K HA -0.123 4.198 4.320 0.000 0.000 0.209 191 K C 2.050 178.641 176.600 -0.016 0.000 1.048 191 K CA 1.870 58.153 56.287 -0.006 0.000 0.927 191 K CB -0.460 32.038 32.500 -0.003 0.000 0.712 191 K HN -0.023 nan 8.250 nan 0.000 0.441 192 S N 0.768 116.453 115.700 -0.025 0.000 2.356 192 S HA -0.100 4.370 4.470 0.000 0.000 0.223 192 S C 1.838 176.420 174.600 -0.031 0.000 1.032 192 S CA 1.324 59.505 58.200 -0.032 0.000 1.005 192 S CB -0.229 62.944 63.200 -0.045 0.000 0.867 192 S HN 0.379 nan 8.310 nan 0.000 0.449 193 R N 1.210 121.692 120.500 -0.030 0.000 2.120 193 R HA -0.001 4.340 4.340 0.000 0.000 0.234 193 R C 2.488 178.748 176.300 -0.068 0.000 1.123 193 R CA 1.227 57.312 56.100 -0.024 0.000 0.975 193 R CB -0.436 29.852 30.300 -0.019 0.000 0.866 193 R HN 0.404 nan 8.270 nan 0.000 0.446 194 A N 0.336 123.095 122.820 -0.103 0.000 1.929 194 A HA -0.107 4.214 4.320 0.000 0.000 0.216 194 A C 2.130 179.502 177.584 -0.353 0.000 1.176 194 A CA 1.618 53.505 52.037 -0.250 0.000 0.628 194 A CB -0.648 18.275 19.000 -0.129 0.000 0.816 194 A HN 0.222 nan 8.150 nan 0.000 0.444 195 T N 0.673 115.162 114.554 -0.108 0.000 2.684 195 T HA -0.125 4.225 4.350 0.000 0.000 0.267 195 T C 1.822 176.524 174.700 0.003 0.000 1.036 195 T CA 1.577 63.670 62.100 -0.011 0.000 1.148 195 T CB -0.424 68.455 68.868 0.018 0.000 0.863 195 T HN 0.370 nan 8.240 nan 0.000 0.436 196 L N 0.685 121.923 121.223 0.025 0.000 2.042 196 L HA -0.132 4.208 4.340 0.000 0.000 0.210 196 L C 2.809 179.758 176.870 0.133 0.000 1.076 196 L CA 1.581 56.520 54.840 0.164 0.000 0.749 196 L CB -0.567 41.629 42.059 0.229 0.000 0.893 196 L HN 0.389 nan 8.230 nan 0.000 0.432 197 E N -0.041 120.134 120.200 -0.041 0.000 2.058 197 E HA -0.274 4.077 4.350 0.000 0.000 0.194 197 E C 2.024 178.595 176.600 -0.048 0.000 0.997 197 E CA 1.814 58.151 56.400 -0.104 0.000 0.801 197 E CB -0.100 29.475 29.700 -0.209 0.000 0.746 197 E HN 0.626 nan 8.360 nan 0.000 0.450 198 H N -0.755 118.340 119.070 0.041 0.000 2.389 198 H HA -0.081 4.476 4.556 0.000 0.000 0.299 198 H C 2.265 177.615 175.328 0.038 0.000 1.081 198 H CA 1.065 57.130 56.048 0.027 0.000 1.345 198 H CB 0.199 29.975 29.762 0.023 0.000 1.393 198 H HN 0.045 nan 8.280 nan 0.000 0.520 199 V N 1.038 121.056 119.914 0.173 0.000 2.332 199 V HA -0.247 3.873 4.120 0.000 0.000 0.248 199 V C 2.378 178.536 176.094 0.107 0.000 1.055 199 V CA 1.553 63.942 62.300 0.148 0.000 1.038 199 V CB -0.454 31.485 31.823 0.193 0.000 0.651 199 V HN 0.372 nan 8.190 nan 0.000 0.450 200 L N 0.175 121.431 121.223 0.055 0.000 2.044 200 L HA -0.120 4.220 4.340 0.000 0.000 0.205 200 L C 2.800 179.659 176.870 -0.019 0.000 1.075 200 L CA 2.135 56.940 54.840 -0.060 0.000 0.747 200 L CB -0.768 41.134 42.059 -0.262 0.000 0.903 200 L HN 0.587 nan 8.230 nan 0.000 0.435 201 T N -3.983 110.579 114.554 0.015 0.000 2.937 201 T HA -0.019 4.331 4.350 0.000 0.000 0.260 201 T C 1.649 176.372 174.700 0.039 0.000 1.051 201 T CA 0.819 62.935 62.100 0.025 0.000 1.141 201 T CB -0.281 68.612 68.868 0.043 0.000 0.879 201 T HN 0.052 nan 8.240 nan 0.000 0.459 202 V N 1.541 121.493 119.914 0.064 0.000 2.490 202 V HA 0.026 4.147 4.120 0.000 0.000 0.238 202 V C 2.813 178.926 176.094 0.033 0.000 1.056 202 V CA 1.012 63.336 62.300 0.041 0.000 1.075 202 V CB -0.697 31.144 31.823 0.029 0.000 0.746 202 V HN 0.366 nan 8.190 nan 0.000 0.479 203 Q N 0.682 120.510 119.800 0.047 0.000 2.224 203 Q HA 0.029 4.369 4.340 0.000 0.000 0.203 203 Q C 1.607 177.628 176.000 0.034 0.000 0.970 203 Q CA 0.946 56.773 55.803 0.040 0.000 0.865 203 Q CB -0.227 28.543 28.738 0.053 0.000 0.922 203 Q HN 0.772 nan 8.270 nan 0.000 0.445 204 G N 2.199 111.018 108.800 0.031 0.000 2.305 204 G HA2 -0.248 3.712 3.960 0.000 0.000 0.287 204 G HA3 -0.248 3.712 3.960 0.000 0.000 0.287 204 G C -0.588 174.327 174.900 0.025 0.000 1.036 204 G CA 0.560 45.672 45.100 0.020 0.000 0.887 204 G HN 0.338 nan 8.290 nan 0.000 0.505 205 D N -0.371 120.054 120.400 0.042 0.000 2.446 205 D HA 0.388 5.029 4.640 0.000 0.000 0.251 205 D C 1.336 177.686 176.300 0.084 0.000 1.137 205 D CA -0.780 53.252 54.000 0.053 0.000 0.890 205 D CB 0.837 41.669 40.800 0.053 0.000 1.071 205 D HN 0.036 nan 8.370 nan 0.000 0.528 206 L N 4.524 125.786 121.223 0.066 0.000 2.046 206 L HA 0.009 4.349 4.340 0.000 0.000 0.208 206 L C 2.058 178.994 176.870 0.109 0.000 1.077 206 L CA 2.306 57.203 54.840 0.095 0.000 0.747 206 L CB -0.526 41.564 42.059 0.050 0.000 0.896 206 L HN 0.438 nan 8.230 nan 0.000 0.432 207 A N -0.447 122.405 122.820 0.054 0.000 1.877 207 A HA -0.130 4.190 4.320 0.000 0.000 0.216 207 A C 2.453 180.052 177.584 0.024 0.000 1.186 207 A CA 1.918 53.971 52.037 0.027 0.000 0.620 207 A CB -1.237 17.775 19.000 0.021 0.000 0.822 207 A HN 0.570 nan 8.150 nan 0.000 0.443 208 A N -1.127 121.721 122.820 0.046 0.000 1.933 208 A HA -0.042 4.279 4.320 0.000 0.000 0.218 208 A C 2.063 179.668 177.584 0.035 0.000 1.175 208 A CA 1.581 53.638 52.037 0.033 0.000 0.628 208 A CB -0.725 18.303 19.000 0.047 0.000 0.814 208 A HN 0.829 nan 8.150 nan 0.000 0.444 209 F N 0.532 120.460 119.950 -0.036 0.000 2.102 209 F HA -0.122 4.405 4.527 0.000 0.000 0.298 209 F C 1.802 177.571 175.800 -0.052 0.000 1.105 209 F CA 1.759 59.736 58.000 -0.037 0.000 1.239 209 F CB -0.247 38.736 39.000 -0.030 0.000 0.991 209 F HN 0.133 nan 8.300 nan 0.000 0.474 210 L N -0.218 120.824 121.223 -0.302 0.000 2.046 210 L HA -0.202 4.138 4.340 0.000 0.000 0.208 210 L C 2.435 179.132 176.870 -0.289 0.000 1.077 210 L CA 0.955 55.587 54.840 -0.347 0.000 0.747 210 L CB -0.854 41.128 42.059 -0.128 0.000 0.896 210 L HN 0.075 nan 8.230 nan 0.000 0.432 211 V N -0.502 119.298 119.914 -0.189 0.000 2.255 211 V HA -0.276 3.844 4.120 0.000 0.000 0.247 211 V C 2.396 178.344 176.094 -0.244 0.000 1.051 211 V CA 1.840 64.034 62.300 -0.178 0.000 1.018 211 V CB -0.347 31.417 31.823 -0.099 0.000 0.641 211 V HN 0.220 nan 8.190 nan 0.000 0.445 212 V N 0.108 119.879 119.914 -0.238 0.000 2.358 212 V HA -0.183 3.937 4.120 0.000 0.000 0.246 212 V C 2.645 178.548 176.094 -0.318 0.000 1.047 212 V CA 1.800 63.966 62.300 -0.223 0.000 1.035 212 V CB -1.150 30.589 31.823 -0.140 0.000 0.658 212 V HN 0.545 nan 8.190 nan 0.000 0.452 213 A N 0.248 122.777 122.820 -0.485 0.000 1.873 213 A HA -0.235 4.085 4.320 0.000 0.000 0.215 213 A C 2.418 179.656 177.584 -0.576 0.000 1.186 213 A CA 1.979 53.709 52.037 -0.512 0.000 0.616 213 A CB -0.569 17.981 19.000 -0.749 0.000 0.823 213 A HN 0.469 nan 8.150 nan 0.000 0.442 214 R N 0.057 120.053 120.500 -0.840 0.000 2.083 214 R HA -0.130 4.210 4.340 0.000 0.000 0.237 214 R C 0.130 176.086 176.300 -0.573 0.000 1.137 214 R CA 1.495 56.923 56.100 -1.119 0.000 0.951 214 R CB -0.388 29.266 30.300 -1.075 0.000 0.851 214 R HN 0.451 nan 8.270 nan 0.000 0.434 218 L N 1.064 122.162 121.223 -0.210 0.000 2.012 218 L HA -0.149 4.191 4.340 0.000 0.000 0.210 218 L C 2.662 179.459 176.870 -0.123 0.000 1.073 218 L CA 1.840 56.590 54.840 -0.150 0.000 0.748 218 L CB -0.574 41.393 42.059 -0.153 0.000 0.891 218 L HN 0.398 nan 8.230 nan 0.000 0.431 219 A N -1.082 121.661 122.820 -0.129 0.000 2.125 219 A HA -0.132 4.188 4.320 0.000 0.000 0.219 219 A C 2.355 179.878 177.584 -0.102 0.000 1.156 219 A CA 1.742 53.717 52.037 -0.104 0.000 0.671 219 A CB -0.366 18.573 19.000 -0.100 0.000 0.794 219 A HN 0.388 nan 8.150 nan 0.000 0.459 220 S N -0.626 115.000 115.700 -0.124 0.000 2.558 220 S HA 0.270 4.740 4.470 0.000 0.000 0.217 220 S C 0.757 175.278 174.600 -0.131 0.000 0.975 220 S CA -0.277 57.846 58.200 -0.129 0.000 0.912 220 S CB -0.265 62.841 63.200 -0.158 0.000 0.776 220 S HN 0.476 nan 8.310 nan 0.000 0.526 221 L N 0.000 121.152 121.223 -0.119 0.000 2.949 221 L HA 0.000 4.340 4.340 0.000 0.000 0.249 221 L CA 0.000 54.779 54.840 -0.102 0.000 0.813 221 L CB 0.000 42.014 42.059 -0.075 0.000 0.961 221 L HN 0.000 nan 8.230 nan 0.000 0.502