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 3i5b_1_A DATA FIRST_RESID 169 DATA SEQUENCE ALMNSDGLTG LSNRRHFDEY LEMEWRRSLR EQSQLSLLMI DVDYFKSYND DATA SEQUENCE TFGHVAGDEA LRQVAGAIRE GCSRSSDLAA RYGGEEFAMV LPGTSPGGAR DATA SEQUENCE LLAEKVRRTV ESLQISHDQP RPGSHLTVSI GVSTLVPGGG GQTFRVLIEM DATA SEQUENCE ADQALYQAKN NGRNQVGLME 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 169 A HA 0.000 nan 4.320 nan 0.000 0.244 169 A C 0.000 177.575 177.584 -0.015 0.000 1.274 169 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 169 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 170 L N 1.983 123.195 121.223 -0.018 0.000 2.317 170 L HA 0.514 4.908 4.340 0.091 0.000 0.281 170 L C 1.357 178.208 176.870 -0.032 0.000 1.024 170 L CA -0.736 54.088 54.840 -0.026 0.000 0.810 170 L CB 1.663 43.706 42.059 -0.026 0.000 1.240 170 L HN 1.023 nan 8.230 nan 0.000 0.427 171 M N 2.225 121.799 119.600 -0.043 0.000 2.115 171 M HA -0.008 4.527 4.480 0.091 0.000 0.261 171 M C 1.233 177.487 176.300 -0.076 0.000 1.079 171 M CA 2.048 57.319 55.300 -0.048 0.000 1.143 171 M CB -0.065 32.505 32.600 -0.051 0.000 1.332 171 M HN 0.581 nan 8.290 nan 0.000 0.421 172 N N -0.768 117.842 118.700 -0.150 0.000 2.273 172 N HA 0.166 4.961 4.740 0.091 0.000 0.192 172 N C -0.014 175.388 175.510 -0.179 0.000 1.132 172 N CA 0.642 53.514 53.050 -0.298 0.000 0.887 172 N CB 0.382 38.445 38.487 -0.706 0.000 1.048 172 N HN 0.459 nan 8.380 nan 0.000 0.490 173 S N -0.278 115.363 115.700 -0.099 0.000 2.747 173 S HA 0.438 4.962 4.470 0.091 0.000 0.300 173 S C -0.657 173.933 174.600 -0.017 0.000 1.121 173 S CA -0.765 57.410 58.200 -0.041 0.000 0.995 173 S CB 2.388 65.565 63.200 -0.038 0.000 1.113 173 S HN 0.016 nan 8.310 nan 0.000 0.547 174 D N -0.522 119.877 120.400 -0.002 0.000 2.198 174 D HA 0.531 5.226 4.640 0.091 0.000 0.245 174 D C 1.333 177.632 176.300 -0.001 0.000 1.079 174 D CA -0.150 53.844 54.000 -0.010 0.000 0.854 174 D CB 1.081 41.872 40.800 -0.015 0.000 1.148 174 D HN 0.585 nan 8.370 nan 0.000 0.456 175 G N 3.038 111.835 108.800 -0.005 0.000 2.418 175 G HA2 -0.239 3.776 3.960 0.091 0.000 0.217 175 G HA3 -0.239 3.776 3.960 0.091 0.000 0.217 175 G C 1.270 176.180 174.900 0.017 0.000 1.158 175 G CA 0.772 45.874 45.100 0.004 0.000 0.771 175 G HN 0.514 nan 8.290 nan 0.000 0.545 176 L N 1.288 122.523 121.223 0.020 0.000 1.994 176 L HA 0.008 4.402 4.340 0.091 0.000 0.208 176 L C 2.936 179.838 176.870 0.053 0.000 1.071 176 L CA 3.080 57.944 54.840 0.040 0.000 0.745 176 L CB -0.755 41.330 42.059 0.044 0.000 0.892 176 L HN 0.355 nan 8.230 nan 0.000 0.431 177 T N -4.856 109.734 114.554 0.060 0.000 3.014 177 T HA 0.332 4.737 4.350 0.091 0.000 0.250 177 T C 1.500 176.240 174.700 0.066 0.000 1.060 177 T CA 0.417 62.571 62.100 0.089 0.000 1.040 177 T CB 0.117 69.090 68.868 0.176 0.000 0.971 177 T HN 0.668 nan 8.240 nan 0.000 0.497 178 G N 1.543 110.371 108.800 0.046 0.000 2.162 178 G HA2 -0.226 3.789 3.960 0.091 0.000 0.260 178 G HA3 -0.226 3.789 3.960 0.091 0.000 0.260 178 G C 0.064 174.989 174.900 0.042 0.000 0.976 178 G CA 0.471 45.591 45.100 0.032 0.000 0.655 178 G HN 0.639 nan 8.290 nan 0.000 0.533 179 L N 0.497 121.762 121.223 0.070 0.000 2.482 179 L HA 0.480 4.874 4.340 0.091 0.000 0.242 179 L C 1.521 178.442 176.870 0.085 0.000 1.210 179 L CA -0.504 54.391 54.840 0.090 0.000 0.819 179 L CB 0.188 42.333 42.059 0.144 0.000 1.203 179 L HN 0.139 nan 8.230 nan 0.000 0.495 180 S N 0.150 115.931 115.700 0.135 0.000 2.573 180 S HA 0.044 4.568 4.470 0.091 0.000 0.277 180 S C -0.158 174.523 174.600 0.135 0.000 1.346 180 S CA -0.604 57.710 58.200 0.190 0.000 1.034 180 S CB 0.297 63.723 63.200 0.376 0.000 0.879 180 S HN 0.673 nan 8.310 nan 0.000 0.528 181 N N 1.163 119.936 118.700 0.122 0.000 2.447 181 N HA 0.258 5.053 4.740 0.091 0.000 0.271 181 N C 0.843 176.408 175.510 0.093 0.000 1.226 181 N CA -0.756 52.327 53.050 0.055 0.000 0.980 181 N CB 0.270 38.765 38.487 0.014 0.000 1.206 181 N HN 0.526 nan 8.380 nan 0.000 0.558 182 R N -0.404 120.067 120.500 -0.049 0.000 2.083 182 R HA -0.148 4.247 4.340 0.091 0.000 0.237 182 R C 2.045 178.376 176.300 0.052 0.000 1.137 182 R CA 1.409 57.417 56.100 -0.153 0.000 0.951 182 R CB -0.144 29.896 30.300 -0.432 0.000 0.851 182 R HN 0.711 nan 8.270 nan 0.000 0.434 183 R N -0.723 119.808 120.500 0.052 0.000 2.070 183 R HA -0.212 4.183 4.340 0.091 0.000 0.233 183 R C 2.296 178.693 176.300 0.161 0.000 1.137 183 R CA 2.150 58.305 56.100 0.092 0.000 0.945 183 R CB -0.555 29.783 30.300 0.063 0.000 0.845 183 R HN 0.356 nan 8.270 nan 0.000 0.430 184 H N -0.274 118.845 119.070 0.083 0.000 2.319 184 H HA -0.200 4.410 4.556 0.091 0.000 0.297 184 H C 1.735 177.157 175.328 0.157 0.000 1.097 184 H CA 2.378 58.482 56.048 0.093 0.000 1.285 184 H CB -0.535 29.270 29.762 0.072 0.000 1.368 184 H HN 0.276 nan 8.280 nan 0.000 0.495 185 F N 1.054 121.050 119.950 0.076 0.000 2.075 185 F HA -0.190 4.393 4.527 0.093 0.000 0.297 185 F C 2.087 177.959 175.800 0.120 0.000 1.113 185 F CA 1.996 60.055 58.000 0.098 0.000 1.218 185 F CB -0.400 38.726 39.000 0.211 0.000 0.984 185 F HN 0.168 nan 8.300 nan 0.000 0.472 186 D N 0.367 120.933 120.400 0.277 0.000 2.133 186 D HA -0.191 4.503 4.640 0.091 0.000 0.195 186 D C 2.204 178.397 176.300 -0.179 0.000 0.997 186 D CA 1.701 55.796 54.000 0.159 0.000 0.840 186 D CB -0.403 40.571 40.800 0.290 0.000 0.947 186 D HN 0.498 nan 8.370 nan 0.000 0.452 187 E N -0.694 119.438 120.200 -0.114 0.000 2.051 187 E HA -0.205 4.200 4.350 0.091 0.000 0.192 187 E C 2.044 178.506 176.600 -0.230 0.000 0.991 187 E CA 0.670 56.965 56.400 -0.174 0.000 0.799 187 E CB -0.228 29.436 29.700 -0.061 0.000 0.748 187 E HN 0.360 nan 8.360 nan 0.000 0.449 188 Y N 1.443 121.527 120.300 -0.359 0.000 2.145 188 Y HA -0.237 4.368 4.550 0.091 0.000 0.286 188 Y C 2.215 177.893 175.900 -0.371 0.000 1.145 188 Y CA 1.209 59.093 58.100 -0.361 0.000 1.148 188 Y CB -0.306 37.906 38.460 -0.413 0.000 0.981 188 Y HN 0.026 nan 8.280 nan 0.000 0.507 189 L N 0.911 121.841 121.223 -0.488 0.000 2.042 189 L HA -0.208 4.186 4.340 0.091 0.000 0.210 189 L C 2.357 178.961 176.870 -0.443 0.000 1.076 189 L CA 2.440 56.997 54.840 -0.472 0.000 0.749 189 L CB -1.069 40.751 42.059 -0.399 0.000 0.893 189 L HN 0.455 nan 8.230 nan 0.000 0.432 190 E N -1.000 118.739 120.200 -0.768 0.000 2.077 190 E HA -0.248 4.156 4.350 0.091 0.000 0.193 190 E C 2.150 178.565 176.600 -0.308 0.000 0.989 190 E CA 1.518 57.425 56.400 -0.820 0.000 0.800 190 E CB -0.135 28.863 29.700 -1.169 0.000 0.746 190 E HN 0.574 nan 8.360 nan 0.000 0.452 191 M N 0.399 119.804 119.600 -0.326 0.000 2.117 191 M HA -0.137 4.398 4.480 0.091 0.000 0.262 191 M C 2.077 178.234 176.300 -0.238 0.000 1.065 191 M CA 1.158 56.315 55.300 -0.239 0.000 1.114 191 M CB -0.129 32.322 32.600 -0.248 0.000 1.361 191 M HN 0.004 nan 8.290 nan 0.000 0.408 192 E N -0.324 119.660 120.200 -0.360 0.000 2.152 192 E HA -0.174 4.231 4.350 0.091 0.000 0.192 192 E C 1.670 178.212 176.600 -0.097 0.000 0.983 192 E CA 0.843 57.065 56.400 -0.296 0.000 0.818 192 E CB -0.411 29.025 29.700 -0.440 0.000 0.758 192 E HN 0.658 nan 8.360 nan 0.000 0.467 193 W N 2.218 123.402 121.300 -0.195 0.000 2.355 193 W HA -0.189 4.526 4.660 0.092 0.000 0.309 193 W C 2.091 178.569 176.519 -0.068 0.000 1.206 193 W CA 1.464 58.760 57.345 -0.082 0.000 1.284 193 W CB -0.252 29.212 29.460 0.007 0.000 1.145 193 W HN 0.036 nan 8.180 nan 0.000 0.502 194 R N 0.705 121.232 120.500 0.045 0.000 2.075 194 R HA -0.184 4.211 4.340 0.091 0.000 0.232 194 R C 2.618 178.845 176.300 -0.123 0.000 1.126 194 R CA 1.597 57.673 56.100 -0.040 0.000 0.963 194 R CB -0.621 29.693 30.300 0.024 0.000 0.858 194 R HN 0.113 nan 8.270 nan 0.000 0.435 195 R N -0.047 120.381 120.500 -0.120 0.000 2.094 195 R HA -0.114 4.281 4.340 0.091 0.000 0.239 195 R C 2.037 178.245 176.300 -0.153 0.000 1.137 195 R CA 2.224 58.251 56.100 -0.123 0.000 0.943 195 R CB -0.327 29.899 30.300 -0.123 0.000 0.850 195 R HN 0.137 nan 8.270 nan 0.000 0.433 196 S N 0.826 116.406 115.700 -0.200 0.000 2.423 196 S HA -0.113 4.411 4.470 0.091 0.000 0.231 196 S C 1.644 176.066 174.600 -0.296 0.000 1.014 196 S CA 0.909 58.968 58.200 -0.234 0.000 0.965 196 S CB -0.194 62.852 63.200 -0.257 0.000 0.785 196 S HN 0.308 nan 8.310 nan 0.000 0.495 197 L N 1.999 122.998 121.223 -0.374 0.000 2.056 197 L HA 0.002 4.397 4.340 0.091 0.000 0.207 197 L C 2.113 178.869 176.870 -0.190 0.000 1.078 197 L CA 1.713 56.349 54.840 -0.341 0.000 0.749 197 L CB -0.321 41.531 42.059 -0.345 0.000 0.901 197 L HN 0.101 nan 8.230 nan 0.000 0.433 198 R N -0.549 119.863 120.500 -0.147 0.000 2.090 198 R HA -0.051 4.343 4.340 0.091 0.000 0.228 198 R C 1.990 178.236 176.300 -0.090 0.000 1.110 198 R CA 1.398 57.439 56.100 -0.097 0.000 0.973 198 R CB -0.286 29.969 30.300 -0.075 0.000 0.869 198 R HN 0.484 nan 8.270 nan 0.000 0.440 199 E N 0.752 120.891 120.200 -0.102 0.000 2.435 199 E HA -0.051 4.354 4.350 0.091 0.000 0.195 199 E C -0.159 176.388 176.600 -0.089 0.000 1.029 199 E CA -0.066 56.283 56.400 -0.084 0.000 0.865 199 E CB 0.297 29.948 29.700 -0.082 0.000 0.833 199 E HN 0.105 nan 8.360 nan 0.000 0.510 200 Q N 0.575 120.306 119.800 -0.115 0.000 2.443 200 Q HA -0.161 4.234 4.340 0.091 0.000 0.337 200 Q C -0.713 175.226 176.000 -0.102 0.000 1.401 200 Q CA 1.085 56.819 55.803 -0.116 0.000 0.943 200 Q CB -2.135 26.552 28.738 -0.085 0.000 1.177 200 Q HN 0.311 nan 8.270 nan 0.000 0.394 201 S N -1.643 113.987 115.700 -0.118 0.000 2.621 201 S HA 0.599 5.123 4.470 0.091 0.000 0.302 201 S C 0.038 174.579 174.600 -0.098 0.000 1.093 201 S CA -0.987 57.158 58.200 -0.091 0.000 1.017 201 S CB 2.124 65.277 63.200 -0.078 0.000 1.077 201 S HN 0.262 nan 8.310 nan 0.000 0.517 202 Q N 0.505 120.268 119.800 -0.062 0.000 2.297 202 Q HA 0.383 4.777 4.340 0.091 0.000 0.267 202 Q C -1.117 174.865 176.000 -0.030 0.000 1.006 202 Q CA -0.205 55.573 55.803 -0.042 0.000 0.896 202 Q CB 0.719 29.447 28.738 -0.018 0.000 1.186 202 Q HN 0.566 nan 8.270 nan 0.000 0.392 203 L N 2.329 123.545 121.223 -0.013 0.000 2.349 203 L HA 0.453 4.847 4.340 0.091 0.000 0.278 203 L C -1.030 175.887 176.870 0.080 0.000 0.996 203 L CA 0.111 54.969 54.840 0.030 0.000 0.825 203 L CB 1.966 44.052 42.059 0.044 0.000 1.243 203 L HN 0.444 nan 8.230 nan 0.000 0.412 204 S N 4.690 120.435 115.700 0.076 0.000 2.638 204 S HA 0.869 5.394 4.470 0.091 0.000 0.298 204 S C -1.187 173.481 174.600 0.113 0.000 1.111 204 S CA -0.525 57.728 58.200 0.088 0.000 1.027 204 S CB 1.820 65.059 63.200 0.065 0.000 1.064 204 S HN 0.633 nan 8.310 nan 0.000 0.525 205 L N 2.216 123.508 121.223 0.115 0.000 2.482 205 L HA 0.648 5.043 4.340 0.091 0.000 0.263 205 L C -2.216 174.714 176.870 0.101 0.000 0.957 205 L CA -0.546 54.379 54.840 0.142 0.000 0.836 205 L CB 1.472 43.626 42.059 0.159 0.000 1.324 205 L HN 0.452 nan 8.230 nan 0.000 0.406 206 L N 5.553 126.837 121.223 0.102 0.000 2.313 206 L HA 0.629 5.024 4.340 0.091 0.000 0.283 206 L C -0.557 176.324 176.870 0.017 0.000 1.013 206 L CA -0.330 54.542 54.840 0.053 0.000 0.816 206 L CB 1.654 43.741 42.059 0.046 0.000 1.236 206 L HN 0.551 nan 8.230 nan 0.000 0.419 207 M N 5.337 124.930 119.600 -0.012 0.000 2.101 207 M HA 0.483 5.018 4.480 0.091 0.000 0.340 207 M C -0.562 175.729 176.300 -0.015 0.000 1.057 207 M CA -0.313 54.956 55.300 -0.051 0.000 0.984 207 M CB 1.049 33.602 32.600 -0.079 0.000 1.560 207 M HN 0.333 nan 8.290 nan 0.000 0.435 208 I N 2.492 123.071 120.570 0.014 0.000 2.433 208 I HA 0.403 4.627 4.170 0.091 0.000 0.292 208 I C -0.227 175.942 176.117 0.086 0.000 1.001 208 I CA -0.350 60.971 61.300 0.035 0.000 1.119 208 I CB 1.971 39.980 38.000 0.015 0.000 1.289 208 I HN 0.495 nan 8.210 nan 0.000 0.438 209 D N 6.018 126.442 120.400 0.040 0.000 2.736 209 D HA 0.198 4.893 4.640 0.091 0.000 0.243 209 D C -0.844 175.460 176.300 0.006 0.000 1.304 209 D CA -0.358 53.661 54.000 0.032 0.000 0.934 209 D CB 2.498 43.302 40.800 0.006 0.000 1.382 209 D HN 0.118 nan 8.370 nan 0.000 0.571 210 V N 3.926 123.832 119.914 -0.013 0.000 2.557 210 V HA -0.025 4.149 4.120 0.091 0.000 0.301 210 V C 0.694 176.833 176.094 0.074 0.000 1.026 210 V CA 0.130 62.425 62.300 -0.008 0.000 1.137 210 V CB 0.428 32.176 31.823 -0.125 0.000 0.917 210 V HN 0.462 nan 8.190 nan 0.000 0.484 211 D N 3.826 124.278 120.400 0.087 0.000 2.382 211 D HA 0.197 4.892 4.640 0.091 0.000 0.245 211 D C 0.359 176.806 176.300 0.245 0.000 1.120 211 D CA 0.033 54.049 54.000 0.027 0.000 0.890 211 D CB 0.343 41.127 40.800 -0.026 0.000 1.201 211 D HN 0.628 nan 8.370 nan 0.000 0.433 212 Y N -0.206 120.222 120.300 0.214 0.000 3.108 212 Y HA -0.298 4.305 4.550 0.089 0.000 0.208 212 Y C 1.087 177.256 175.900 0.448 0.000 1.245 212 Y CA -0.268 57.996 58.100 0.273 0.000 1.171 212 Y CB -1.909 36.667 38.460 0.194 0.000 1.331 212 Y HN 0.391 nan 8.280 nan 0.000 0.534 213 F N 0.676 120.810 119.950 0.305 0.000 2.335 213 F HA -0.022 4.562 4.527 0.094 0.000 0.296 213 F C 2.187 178.160 175.800 0.288 0.000 1.091 213 F CA 1.698 59.862 58.000 0.273 0.000 1.399 213 F CB -0.048 39.044 39.000 0.154 0.000 1.067 213 F HN 0.159 nan 8.300 nan 0.000 0.520 214 K N -0.317 120.221 120.400 0.231 0.000 2.002 214 K HA -0.162 4.213 4.320 0.091 0.000 0.209 214 K C 2.415 179.068 176.600 0.088 0.000 1.048 214 K CA 1.833 58.184 56.287 0.107 0.000 0.930 214 K CB -0.623 31.958 32.500 0.135 0.000 0.714 214 K HN 0.122 nan 8.250 nan 0.000 0.438 215 S N -0.489 115.331 115.700 0.199 0.000 2.374 215 S HA -0.201 4.324 4.470 0.091 0.000 0.227 215 S C 1.671 176.379 174.600 0.181 0.000 1.037 215 S CA 1.463 59.776 58.200 0.189 0.000 1.024 215 S CB -0.516 62.842 63.200 0.263 0.000 0.861 215 S HN 0.479 nan 8.310 nan 0.000 0.456 216 Y N 2.260 122.648 120.300 0.146 0.000 2.128 216 Y HA -0.195 4.410 4.550 0.090 0.000 0.284 216 Y C 2.060 177.909 175.900 -0.086 0.000 1.154 216 Y CA 2.041 60.117 58.100 -0.041 0.000 1.149 216 Y CB -0.452 37.857 38.460 -0.251 0.000 0.976 216 Y HN 0.273 nan 8.280 nan 0.000 0.505 217 N N 0.032 118.651 118.700 -0.135 0.000 2.142 217 N HA -0.147 4.648 4.740 0.091 0.000 0.186 217 N C 1.490 176.926 175.510 -0.124 0.000 1.023 217 N CA 1.495 54.450 53.050 -0.159 0.000 0.852 217 N CB -0.404 37.954 38.487 -0.216 0.000 0.998 217 N HN 0.481 nan 8.380 nan 0.000 0.424 218 D N -0.934 119.401 120.400 -0.109 0.000 2.097 218 D HA -0.097 4.598 4.640 0.091 0.000 0.195 218 D C 1.475 177.657 176.300 -0.197 0.000 0.989 218 D CA 1.381 55.317 54.000 -0.107 0.000 0.827 218 D CB -0.026 40.733 40.800 -0.068 0.000 0.966 218 D HN 0.136 nan 8.370 nan 0.000 0.456 219 T N -1.262 113.097 114.554 -0.325 0.000 2.851 219 T HA -0.027 4.378 4.350 0.091 0.000 0.262 219 T C 1.089 175.342 174.700 -0.746 0.000 1.043 219 T CA 0.859 62.598 62.100 -0.602 0.000 1.140 219 T CB -0.197 68.117 68.868 -0.924 0.000 0.872 219 T HN 0.156 nan 8.240 nan 0.000 0.446 220 F N 0.728 120.448 119.950 -0.383 0.000 2.720 220 F HA 0.488 5.067 4.527 0.086 0.000 0.301 220 F C 1.491 177.130 175.800 -0.269 0.000 1.103 220 F CA -0.086 57.678 58.000 -0.394 0.000 1.291 220 F CB 0.079 38.657 39.000 -0.704 0.000 1.086 220 F HN 0.293 nan 8.300 nan 0.000 0.592 221 G N 0.786 109.529 108.800 -0.095 0.000 2.690 221 G HA2 -0.209 3.806 3.960 0.091 0.000 0.686 221 G HA3 -0.209 3.806 3.960 0.091 0.000 0.686 221 G C 0.558 175.420 174.900 -0.063 0.000 1.277 221 G CA -0.227 44.816 45.100 -0.095 0.000 0.799 221 G HN 0.518 nan 8.290 nan 0.000 0.613 222 H N -0.427 118.653 119.070 0.016 0.000 2.491 222 H HA 0.017 4.575 4.556 0.004 0.000 0.290 222 H C 2.270 177.648 175.328 0.083 0.000 1.050 222 H CA 1.725 57.800 56.048 0.044 0.000 1.309 222 H CB -0.188 29.597 29.762 0.039 0.000 1.392 222 H HN 0.373 nan 8.280 nan 0.000 0.554 223 V N 1.810 121.558 119.914 -0.277 0.000 2.323 223 V HA -0.174 4.001 4.120 0.091 0.000 0.244 223 V C 3.182 179.302 176.094 0.044 0.000 1.041 223 V CA 1.493 63.746 62.300 -0.077 0.000 1.025 223 V CB -0.971 30.756 31.823 -0.160 0.000 0.656 223 V HN 0.623 nan 8.190 nan 0.000 0.451 224 A N 0.682 123.527 122.820 0.042 0.000 1.883 224 A HA -0.133 4.241 4.320 0.091 0.000 0.217 224 A C 2.433 180.196 177.584 0.298 0.000 1.186 224 A CA 2.115 54.235 52.037 0.139 0.000 0.624 224 A CB -1.378 17.680 19.000 0.098 0.000 0.822 224 A HN 0.523 nan 8.150 nan 0.000 0.444 225 G N -0.077 108.916 108.800 0.321 0.000 2.491 225 G HA2 -0.322 3.693 3.960 0.091 0.000 0.218 225 G HA3 -0.322 3.693 3.960 0.091 0.000 0.218 225 G C 1.159 176.301 174.900 0.403 0.000 1.180 225 G CA 1.384 46.716 45.100 0.386 0.000 0.774 225 G HN 0.468 nan 8.290 nan 0.000 0.562 226 D N 0.234 120.810 120.400 0.294 0.000 2.123 226 D HA -0.082 4.613 4.640 0.091 0.000 0.196 226 D C 2.344 178.745 176.300 0.169 0.000 0.992 226 D CA 1.399 55.538 54.000 0.231 0.000 0.833 226 D CB -0.291 40.623 40.800 0.189 0.000 0.954 226 D HN 0.423 nan 8.370 nan 0.000 0.455 227 E N 0.947 121.231 120.200 0.141 0.000 2.077 227 E HA -0.111 4.293 4.350 0.091 0.000 0.193 227 E C 1.848 178.496 176.600 0.079 0.000 0.989 227 E CA 1.506 57.962 56.400 0.094 0.000 0.800 227 E CB -0.366 29.377 29.700 0.072 0.000 0.746 227 E HN 0.156 nan 8.360 nan 0.000 0.452 228 A N 0.705 123.584 122.820 0.099 0.000 1.902 228 A HA -0.130 4.245 4.320 0.091 0.000 0.217 228 A C 2.366 179.970 177.584 0.033 0.000 1.181 228 A CA 1.494 53.544 52.037 0.023 0.000 0.623 228 A CB -0.812 18.136 19.000 -0.087 0.000 0.818 228 A HN 0.365 nan 8.150 nan 0.000 0.443 229 L N -1.367 119.925 121.223 0.114 0.000 2.083 229 L HA -0.194 4.201 4.340 0.091 0.000 0.209 229 L C 2.845 179.793 176.870 0.131 0.000 1.083 229 L CA 1.630 56.553 54.840 0.139 0.000 0.752 229 L CB -0.455 41.707 42.059 0.171 0.000 0.899 229 L HN 0.435 nan 8.230 nan 0.000 0.433 230 R N -0.219 120.338 120.500 0.094 0.000 2.073 230 R HA -0.173 4.221 4.340 0.091 0.000 0.234 230 R C 2.391 178.695 176.300 0.007 0.000 1.134 230 R CA 1.473 57.611 56.100 0.063 0.000 0.952 230 R CB -0.069 30.265 30.300 0.056 0.000 0.850 230 R HN 0.428 nan 8.270 nan 0.000 0.433 231 Q N -0.449 119.343 119.800 -0.013 0.000 2.084 231 Q HA -0.146 4.249 4.340 0.091 0.000 0.202 231 Q C 2.131 178.069 176.000 -0.103 0.000 0.978 231 Q CA 1.595 57.370 55.803 -0.048 0.000 0.844 231 Q CB 0.022 28.733 28.738 -0.044 0.000 0.898 231 Q HN 0.214 nan 8.270 nan 0.000 0.426 232 V N 0.978 120.803 119.914 -0.148 0.000 2.407 232 V HA -0.274 3.900 4.120 0.091 0.000 0.248 232 V C 2.288 178.132 176.094 -0.416 0.000 1.055 232 V CA 1.735 63.859 62.300 -0.294 0.000 1.049 232 V CB -0.898 30.703 31.823 -0.370 0.000 0.662 232 V HN 0.391 nan 8.190 nan 0.000 0.455 233 A N 0.475 123.097 122.820 -0.329 0.000 1.908 233 A HA -0.142 4.233 4.320 0.091 0.000 0.218 233 A C 2.441 179.944 177.584 -0.134 0.000 1.181 233 A CA 2.051 53.956 52.037 -0.219 0.000 0.627 233 A CB -1.304 17.727 19.000 0.052 0.000 0.818 233 A HN 0.530 nan 8.150 nan 0.000 0.445 234 G N -0.392 108.352 108.800 -0.094 0.000 2.476 234 G HA2 -0.087 3.928 3.960 0.091 0.000 0.218 234 G HA3 -0.087 3.928 3.960 0.091 0.000 0.218 234 G C 1.787 176.633 174.900 -0.089 0.000 1.164 234 G CA 1.749 46.807 45.100 -0.069 0.000 0.768 234 G HN 0.899 nan 8.290 nan 0.000 0.560 235 A N 0.501 123.247 122.820 -0.123 0.000 1.940 235 A HA 0.003 4.377 4.320 0.091 0.000 0.219 235 A C 2.433 179.945 177.584 -0.120 0.000 1.176 235 A CA 1.454 53.420 52.037 -0.119 0.000 0.631 235 A CB -0.330 18.585 19.000 -0.141 0.000 0.814 235 A HN 0.420 nan 8.150 nan 0.000 0.446 236 I N -0.254 120.215 120.570 -0.169 0.000 2.193 236 I HA -0.267 3.957 4.170 0.091 0.000 0.240 236 I C 2.708 178.785 176.117 -0.067 0.000 1.084 236 I CA 1.644 62.856 61.300 -0.146 0.000 1.365 236 I CB -0.351 37.506 38.000 -0.238 0.000 1.064 236 I HN 0.455 nan 8.210 nan 0.000 0.410 237 R N 1.170 121.640 120.500 -0.051 0.000 2.193 237 R HA -0.130 4.264 4.340 0.091 0.000 0.229 237 R C 1.659 177.948 176.300 -0.018 0.000 1.110 237 R CA 1.170 57.260 56.100 -0.016 0.000 0.988 237 R CB -0.675 29.623 30.300 -0.004 0.000 0.871 237 R HN 0.425 nan 8.270 nan 0.000 0.458 238 E N 0.920 121.101 120.200 -0.031 0.000 2.110 238 E HA -0.108 4.296 4.350 0.091 0.000 0.193 238 E C 2.050 178.638 176.600 -0.020 0.000 0.988 238 E CA 1.187 57.571 56.400 -0.026 0.000 0.804 238 E CB -0.117 29.562 29.700 -0.035 0.000 0.745 238 E HN 0.671 nan 8.360 nan 0.000 0.458 239 G N 0.225 109.011 108.800 -0.024 0.000 2.650 239 G HA2 -0.162 3.853 3.960 0.091 0.000 0.214 239 G HA3 -0.162 3.853 3.960 0.091 0.000 0.214 239 G C 0.812 175.714 174.900 0.003 0.000 1.136 239 G CA -0.094 44.998 45.100 -0.013 0.000 0.789 239 G HN 0.225 nan 8.290 nan 0.000 0.536 240 C N 2.713 122.016 119.300 0.005 0.000 3.057 240 C HA 0.327 4.841 4.460 0.091 0.000 0.563 240 C C 2.556 177.556 174.990 0.016 0.000 1.129 240 C CA -0.190 58.840 59.018 0.020 0.000 1.284 240 C CB -1.819 25.936 27.740 0.025 0.000 1.532 240 C HN 0.595 nan 8.230 nan 0.000 0.631 241 S N 2.036 117.744 115.700 0.014 0.000 2.351 241 S HA -0.141 4.384 4.470 0.091 0.000 0.220 241 S C 0.993 175.602 174.600 0.015 0.000 1.035 241 S CA 0.719 58.925 58.200 0.011 0.000 1.031 241 S CB -0.196 63.010 63.200 0.010 0.000 0.928 241 S HN 0.856 nan 8.310 nan 0.000 0.433 242 R N 1.736 122.249 120.500 0.021 0.000 2.410 242 R HA 0.443 4.838 4.340 0.091 0.000 0.288 242 R C 1.185 177.502 176.300 0.027 0.000 1.051 242 R CA 0.359 56.474 56.100 0.024 0.000 1.021 242 R CB 0.789 31.105 30.300 0.027 0.000 1.032 242 R HN 0.350 nan 8.270 nan 0.000 0.481 243 S N 2.053 117.766 115.700 0.023 0.000 2.392 243 S HA -0.281 4.244 4.470 0.091 0.000 0.232 243 S C 1.753 176.370 174.600 0.029 0.000 1.041 243 S CA 1.736 59.948 58.200 0.020 0.000 1.026 243 S CB -0.602 62.610 63.200 0.020 0.000 0.845 243 S HN 0.833 nan 8.310 nan 0.000 0.465 244 S N 1.175 116.910 115.700 0.058 0.000 2.522 244 S HA 0.069 4.594 4.470 0.091 0.000 0.227 244 S C 0.163 174.850 174.600 0.145 0.000 0.986 244 S CA 0.055 58.324 58.200 0.116 0.000 0.929 244 S CB -0.508 62.758 63.200 0.110 0.000 0.769 244 S HN 0.412 nan 8.310 nan 0.000 0.529 245 D N 1.652 122.104 120.400 0.088 0.000 2.362 245 D HA 0.519 5.213 4.640 0.091 0.000 0.242 245 D C -0.624 175.706 176.300 0.051 0.000 1.132 245 D CA -0.076 53.984 54.000 0.100 0.000 0.907 245 D CB 1.169 42.015 40.800 0.076 0.000 1.195 245 D HN 0.221 nan 8.370 nan 0.000 0.429 246 L N 0.860 122.145 121.223 0.104 0.000 2.464 246 L HA 0.612 5.006 4.340 0.091 0.000 0.266 246 L C -1.520 175.501 176.870 0.251 0.000 0.965 246 L CA -0.677 54.201 54.840 0.063 0.000 0.833 246 L CB 1.733 43.683 42.059 -0.181 0.000 1.296 246 L HN 0.403 nan 8.230 nan 0.000 0.405 247 A N 3.727 126.667 122.820 0.200 0.000 2.342 247 A HA 1.023 5.398 4.320 0.091 0.000 0.323 247 A C -0.840 176.865 177.584 0.201 0.000 1.125 247 A CA 0.111 52.267 52.037 0.198 0.000 0.785 247 A CB 1.412 20.483 19.000 0.119 0.000 1.221 247 A HN 1.271 nan 8.150 nan 0.000 0.463 248 A N 1.577 124.463 122.820 0.110 0.000 2.479 248 A HA 0.813 5.187 4.320 0.091 0.000 0.296 248 A C -0.278 177.327 177.584 0.036 0.000 1.121 248 A CA -0.780 51.299 52.037 0.070 0.000 0.743 248 A CB 1.070 20.088 19.000 0.030 0.000 1.323 248 A HN 0.918 nan 8.150 nan 0.000 0.415 249 R N 0.881 121.356 120.500 -0.042 0.000 2.196 249 R HA 0.355 4.750 4.340 0.091 0.000 0.340 249 R C -0.426 175.729 176.300 -0.241 0.000 1.043 249 R CA -0.215 55.685 56.100 -0.334 0.000 0.883 249 R CB 0.100 30.140 30.300 -0.433 0.000 1.078 249 R HN 0.855 nan 8.270 nan 0.000 0.462 250 Y N 3.035 123.109 120.300 -0.377 0.000 2.337 250 Y HA 0.156 4.761 4.550 0.091 0.000 0.293 250 Y C 0.817 176.595 175.900 -0.203 0.000 1.123 250 Y CA 1.402 59.348 58.100 -0.257 0.000 1.201 250 Y CB 0.829 39.143 38.460 -0.242 0.000 1.011 250 Y HN 0.769 nan 8.280 nan 0.000 0.545 251 G N -1.375 107.315 108.800 -0.182 0.000 2.238 251 G HA2 0.401 4.415 3.960 0.091 0.000 0.276 251 G HA3 0.401 4.415 3.960 0.091 0.000 0.276 251 G C -0.048 174.754 174.900 -0.164 0.000 1.744 251 G CA -0.590 44.413 45.100 -0.162 0.000 0.912 251 G HN 0.701 nan 8.290 nan 0.000 0.744 252 G N 2.098 110.813 108.800 -0.142 0.000 2.611 252 G HA2 -0.136 3.879 3.960 0.091 0.000 0.301 252 G HA3 -0.136 3.879 3.960 0.091 0.000 0.301 252 G C 1.112 175.843 174.900 -0.282 0.000 1.233 252 G CA 1.433 46.471 45.100 -0.104 0.000 0.993 252 G HN 2.009 nan 8.290 nan 0.000 0.553 253 E N 1.799 121.814 120.200 -0.308 0.000 2.445 253 E HA 0.135 4.540 4.350 0.091 0.000 0.189 253 E C 0.698 177.158 176.600 -0.234 0.000 1.069 253 E CA 0.726 56.839 56.400 -0.479 0.000 0.871 253 E CB 0.126 29.281 29.700 -0.907 0.000 0.991 253 E HN 0.665 nan 8.360 nan 0.000 0.481 254 E N 0.459 120.500 120.200 -0.264 0.000 2.167 254 E HA 0.333 4.738 4.350 0.091 0.000 0.284 254 E C -1.249 175.167 176.600 -0.305 0.000 1.016 254 E CA -0.397 55.919 56.400 -0.140 0.000 0.817 254 E CB 0.529 30.195 29.700 -0.056 0.000 1.080 254 E HN -0.003 nan 8.360 nan 0.000 0.397 255 F N 1.798 121.689 119.950 -0.098 0.000 2.594 255 F HA 0.745 5.326 4.527 0.090 0.000 0.335 255 F C 0.262 175.950 175.800 -0.187 0.000 1.058 255 F CA -0.874 57.057 58.000 -0.115 0.000 0.981 255 F CB 1.916 40.853 39.000 -0.105 0.000 1.289 255 F HN 0.441 nan 8.300 nan 0.000 0.490 256 A N 1.771 124.536 122.820 -0.091 0.000 2.515 256 A HA 0.873 5.248 4.320 0.091 0.000 0.298 256 A C -1.291 176.210 177.584 -0.138 0.000 1.059 256 A CA -0.719 51.134 52.037 -0.307 0.000 0.698 256 A CB 1.580 20.031 19.000 -0.916 0.000 1.289 256 A HN 0.737 nan 8.150 nan 0.000 0.404 257 M N 2.332 121.989 119.600 0.096 0.000 2.263 257 M HA 0.389 4.924 4.480 0.091 0.000 0.295 257 M C -1.140 175.389 176.300 0.381 0.000 1.028 257 M CA -0.686 54.773 55.300 0.265 0.000 0.921 257 M CB 2.068 34.753 32.600 0.142 0.000 1.601 257 M HN 0.381 nan 8.290 nan 0.000 0.440 258 V N 4.644 124.841 119.914 0.471 0.000 2.509 258 V HA 0.464 4.639 4.120 0.091 0.000 0.284 258 V C -0.195 176.021 176.094 0.203 0.000 1.047 258 V CA -0.506 61.964 62.300 0.282 0.000 0.952 258 V CB 1.493 33.409 31.823 0.155 0.000 0.988 258 V HN 0.721 nan 8.190 nan 0.000 0.469 259 L N 6.302 127.612 121.223 0.144 0.000 2.433 259 L HA 0.405 4.800 4.340 0.091 0.000 0.256 259 L C -2.641 174.274 176.870 0.076 0.000 1.063 259 L CA -1.538 53.366 54.840 0.107 0.000 0.922 259 L CB 1.586 43.697 42.059 0.086 0.000 1.238 259 L HN 0.441 nan 8.230 nan 0.000 0.466 260 P HA 0.144 nan 4.420 nan 0.000 0.271 260 P C 0.956 178.270 177.300 0.023 0.000 1.218 260 P CA 0.370 63.486 63.100 0.028 0.000 0.780 260 P CB 0.982 32.693 31.700 0.019 0.000 0.901 261 G N 1.043 109.844 108.800 0.003 0.000 2.179 261 G HA2 -0.206 3.809 3.960 0.091 0.000 0.257 261 G HA3 -0.206 3.809 3.960 0.091 0.000 0.257 261 G C -0.016 174.889 174.900 0.009 0.000 1.010 261 G CA 0.199 45.299 45.100 -0.000 0.000 0.736 261 G HN 0.608 nan 8.290 nan 0.000 0.513 262 T N 0.968 115.532 114.554 0.016 0.000 2.779 262 T HA 0.633 5.038 4.350 0.091 0.000 0.280 262 T C 0.633 175.344 174.700 0.019 0.000 0.987 262 T CA 0.223 62.336 62.100 0.022 0.000 0.966 262 T CB 1.610 70.498 68.868 0.034 0.000 0.933 262 T HN 0.964 nan 8.240 nan 0.000 0.442 263 S N 3.689 119.398 115.700 0.014 0.000 2.614 263 S HA 0.276 4.800 4.470 0.091 0.000 0.265 263 S C -1.717 172.894 174.600 0.018 0.000 1.303 263 S CA -1.124 57.084 58.200 0.012 0.000 1.000 263 S CB 0.564 63.769 63.200 0.008 0.000 0.935 263 S HN 0.290 nan 8.310 nan 0.000 0.551 264 P HA -0.070 nan 4.420 nan 0.000 0.215 264 P C 1.754 179.065 177.300 0.018 0.000 1.163 264 P CA 1.946 65.059 63.100 0.021 0.000 0.894 264 P CB -0.592 31.119 31.700 0.018 0.000 0.791 265 G N -0.636 108.173 108.800 0.014 0.000 2.421 265 G HA2 -0.216 3.799 3.960 0.091 0.000 0.216 265 G HA3 -0.216 3.799 3.960 0.091 0.000 0.216 265 G C 1.833 176.741 174.900 0.013 0.000 1.171 265 G CA 1.020 46.127 45.100 0.012 0.000 0.775 265 G HN 0.389 nan 8.290 nan 0.000 0.543 266 G N 1.031 109.839 108.800 0.014 0.000 2.418 266 G HA2 0.060 4.074 3.960 0.091 0.000 0.217 266 G HA3 0.060 4.074 3.960 0.091 0.000 0.217 266 G C 2.052 176.964 174.900 0.019 0.000 1.158 266 G CA 1.523 46.632 45.100 0.015 0.000 0.771 266 G HN 0.646 nan 8.290 nan 0.000 0.545 267 A N 0.723 123.557 122.820 0.024 0.000 1.877 267 A HA -0.045 4.330 4.320 0.091 0.000 0.216 267 A C 2.325 179.923 177.584 0.024 0.000 1.186 267 A CA 1.912 53.967 52.037 0.030 0.000 0.620 267 A CB -0.482 18.540 19.000 0.037 0.000 0.822 267 A HN 0.368 nan 8.150 nan 0.000 0.443 268 R N -0.327 120.185 120.500 0.020 0.000 2.081 268 R HA -0.057 4.337 4.340 0.091 0.000 0.235 268 R C 2.017 178.324 176.300 0.011 0.000 1.131 268 R CA 1.510 57.619 56.100 0.015 0.000 0.960 268 R CB -0.431 29.878 30.300 0.014 0.000 0.856 268 R HN 0.515 nan 8.270 nan 0.000 0.436 269 L N 0.837 122.066 121.223 0.010 0.000 2.042 269 L HA -0.219 4.175 4.340 0.091 0.000 0.210 269 L C 2.616 179.489 176.870 0.005 0.000 1.076 269 L CA 1.175 56.019 54.840 0.007 0.000 0.749 269 L CB -0.405 41.658 42.059 0.007 0.000 0.893 269 L HN 0.337 nan 8.230 nan 0.000 0.432 270 L N -0.506 120.722 121.223 0.009 0.000 2.056 270 L HA -0.183 4.212 4.340 0.091 0.000 0.207 270 L C 2.749 179.620 176.870 0.002 0.000 1.078 270 L CA 1.326 56.170 54.840 0.007 0.000 0.749 270 L CB -0.265 41.804 42.059 0.016 0.000 0.901 270 L HN 0.239 nan 8.230 nan 0.000 0.433 271 A N -0.453 122.370 122.820 0.005 0.000 1.940 271 A HA -0.214 4.160 4.320 0.091 0.000 0.219 271 A C 2.084 179.664 177.584 -0.008 0.000 1.176 271 A CA 1.659 53.696 52.037 -0.001 0.000 0.631 271 A CB -0.444 18.559 19.000 0.005 0.000 0.814 271 A HN 0.485 nan 8.150 nan 0.000 0.446 272 E N -0.118 120.080 120.200 -0.004 0.000 2.072 272 E HA -0.186 4.218 4.350 0.091 0.000 0.191 272 E C 1.975 178.568 176.600 -0.012 0.000 0.985 272 E CA 1.274 57.670 56.400 -0.006 0.000 0.801 272 E CB -0.351 29.348 29.700 -0.002 0.000 0.750 272 E HN 0.737 nan 8.360 nan 0.000 0.452 273 K N 1.016 121.409 120.400 -0.011 0.000 2.020 273 K HA -0.161 4.214 4.320 0.091 0.000 0.212 273 K C 2.152 178.736 176.600 -0.027 0.000 1.050 273 K CA 1.655 57.932 56.287 -0.016 0.000 0.929 273 K CB -0.052 32.440 32.500 -0.013 0.000 0.714 273 K HN -0.065 nan 8.250 nan 0.000 0.443 274 V N 1.263 121.158 119.914 -0.031 0.000 2.287 274 V HA -0.254 3.921 4.120 0.091 0.000 0.248 274 V C 2.605 178.666 176.094 -0.055 0.000 1.053 274 V CA 2.179 64.449 62.300 -0.051 0.000 1.027 274 V CB -0.647 31.142 31.823 -0.058 0.000 0.646 274 V HN 0.420 nan 8.190 nan 0.000 0.447 275 R N -0.148 120.329 120.500 -0.040 0.000 2.083 275 R HA -0.165 4.229 4.340 0.091 0.000 0.237 275 R C 2.614 178.895 176.300 -0.031 0.000 1.137 275 R CA 1.494 57.574 56.100 -0.034 0.000 0.951 275 R CB -0.165 30.123 30.300 -0.019 0.000 0.851 275 R HN 0.337 nan 8.270 nan 0.000 0.434 276 R N -0.320 120.165 120.500 -0.026 0.000 2.096 276 R HA -0.068 4.327 4.340 0.091 0.000 0.235 276 R C 2.187 178.466 176.300 -0.036 0.000 1.127 276 R CA 1.804 57.889 56.100 -0.024 0.000 0.968 276 R CB -0.925 29.363 30.300 -0.019 0.000 0.861 276 R HN 0.326 nan 8.270 nan 0.000 0.440 277 T N 1.257 115.786 114.554 -0.043 0.000 2.746 277 T HA -0.070 4.334 4.350 0.091 0.000 0.267 277 T C 2.091 176.753 174.700 -0.063 0.000 1.039 277 T CA 1.216 63.285 62.100 -0.052 0.000 1.142 277 T CB -0.196 68.639 68.868 -0.055 0.000 0.866 277 T HN -0.034 nan 8.240 nan 0.000 0.444 278 V N 1.660 121.533 119.914 -0.069 0.000 2.287 278 V HA -0.201 3.974 4.120 0.091 0.000 0.248 278 V C 2.497 178.558 176.094 -0.055 0.000 1.053 278 V CA 1.740 63.995 62.300 -0.074 0.000 1.027 278 V CB -0.573 31.200 31.823 -0.083 0.000 0.646 278 V HN 0.569 nan 8.190 nan 0.000 0.447 279 E N 0.556 120.732 120.200 -0.039 0.000 2.160 279 E HA -0.211 4.193 4.350 0.091 0.000 0.195 279 E C 2.292 178.843 176.600 -0.081 0.000 0.991 279 E CA 1.561 57.940 56.400 -0.036 0.000 0.810 279 E CB -0.261 29.430 29.700 -0.015 0.000 0.742 279 E HN 0.767 nan 8.360 nan 0.000 0.466 280 S N 0.823 116.479 115.700 -0.073 0.000 2.442 280 S HA -0.086 4.439 4.470 0.091 0.000 0.236 280 S C 1.973 176.514 174.600 -0.099 0.000 1.007 280 S CA 0.532 58.682 58.200 -0.083 0.000 0.965 280 S CB -0.373 62.791 63.200 -0.061 0.000 0.773 280 S HN 0.202 nan 8.310 nan 0.000 0.504 281 L N 0.327 121.494 121.223 -0.092 0.000 2.275 281 L HA 0.038 4.433 4.340 0.091 0.000 0.215 281 L C 1.122 177.925 176.870 -0.111 0.000 1.119 281 L CA 0.677 55.466 54.840 -0.085 0.000 0.790 281 L CB -0.955 41.062 42.059 -0.070 0.000 0.919 281 L HN 0.375 nan 8.230 nan 0.000 0.443 282 Q N 0.506 120.192 119.800 -0.190 0.000 2.451 282 Q HA -0.200 4.195 4.340 0.091 0.000 0.305 282 Q C -0.298 175.680 176.000 -0.037 0.000 1.345 282 Q CA 0.400 55.986 55.803 -0.362 0.000 0.854 282 Q CB -1.630 26.872 28.738 -0.393 0.000 1.162 282 Q HN 0.512 nan 8.270 nan 0.000 0.440 283 I N 1.215 121.813 120.570 0.047 0.000 2.363 283 I HA 0.045 4.270 4.170 0.091 0.000 0.292 283 I C 0.762 177.001 176.117 0.204 0.000 1.075 283 I CA -0.054 61.292 61.300 0.078 0.000 1.333 283 I CB 1.037 39.023 38.000 -0.024 0.000 1.415 283 I HN 0.068 nan 8.210 nan 0.000 0.502 284 S N 5.559 121.359 115.700 0.167 0.000 2.546 284 S HA 0.065 4.590 4.470 0.091 0.000 0.290 284 S C -0.201 174.463 174.600 0.106 0.000 1.290 284 S CA 0.118 58.382 58.200 0.107 0.000 1.069 284 S CB 0.015 63.227 63.200 0.020 0.000 0.846 284 S HN 0.440 nan 8.310 nan 0.000 0.495 285 H N 1.263 120.381 119.070 0.080 0.000 2.928 285 H HA 0.346 4.958 4.556 0.093 0.000 0.371 285 H C -0.490 174.932 175.328 0.156 0.000 1.186 285 H CA -1.420 54.773 56.048 0.243 0.000 1.134 285 H CB 1.664 31.599 29.762 0.288 0.000 1.824 285 H HN 0.617 nan 8.280 nan 0.000 0.554 286 D N 0.769 121.473 120.400 0.507 0.000 2.363 286 D HA 0.042 4.737 4.640 0.091 0.000 0.214 286 D C -0.362 175.810 176.300 -0.214 0.000 1.093 286 D CA -0.066 53.987 54.000 0.089 0.000 0.837 286 D CB 0.610 41.470 40.800 0.101 0.000 0.948 286 D HN 0.172 nan 8.370 nan 0.000 0.507 287 Q N 0.598 120.021 119.800 -0.629 0.000 2.309 287 Q HA 0.321 4.716 4.340 0.091 0.000 0.264 287 Q C -2.099 173.468 176.000 -0.721 0.000 1.008 287 Q CA -1.990 53.287 55.803 -0.878 0.000 0.853 287 Q CB 2.163 30.094 28.738 -1.346 0.000 1.314 287 Q HN -0.036 nan 8.270 nan 0.000 0.448 288 P HA -0.014 nan 4.420 nan 0.000 0.245 288 P C -0.278 176.841 177.300 -0.302 0.000 1.212 288 P CA 0.741 63.510 63.100 -0.552 0.000 0.774 288 P CB 0.473 32.052 31.700 -0.202 0.000 0.999 289 R N -2.930 117.429 120.500 -0.234 0.000 2.690 289 R HA 0.487 4.882 4.340 0.091 0.000 0.269 289 R C -3.513 172.720 176.300 -0.112 0.000 1.037 289 R CA -2.259 53.755 56.100 -0.144 0.000 0.877 289 R CB -0.251 29.992 30.300 -0.094 0.000 1.255 289 R HN -0.343 nan 8.270 nan 0.000 0.467 290 P HA 0.045 nan 4.420 nan 0.000 0.265 290 P C 0.516 177.782 177.300 -0.056 0.000 1.187 290 P CA 1.811 64.884 63.100 -0.044 0.000 0.766 290 P CB 0.464 32.145 31.700 -0.032 0.000 0.820 291 G N 0.897 109.662 108.800 -0.058 0.000 2.143 291 G HA2 -0.222 3.792 3.960 0.091 0.000 0.249 291 G HA3 -0.222 3.792 3.960 0.091 0.000 0.249 291 G C 0.439 175.202 174.900 -0.229 0.000 0.981 291 G CA 0.094 45.126 45.100 -0.113 0.000 0.665 291 G HN 0.568 nan 8.290 nan 0.000 0.528 292 S N -0.073 115.513 115.700 -0.191 0.000 2.686 292 S HA 0.747 5.271 4.470 0.091 0.000 0.270 292 S C 0.082 174.481 174.600 -0.336 0.000 1.194 292 S CA -0.545 57.532 58.200 -0.205 0.000 0.990 292 S CB 0.783 63.929 63.200 -0.090 0.000 1.029 292 S HN 0.420 nan 8.310 nan 0.000 0.560 293 H N -0.026 119.106 119.070 0.102 0.000 2.797 293 H HA 0.358 4.968 4.556 0.090 0.000 0.372 293 H C -0.445 174.972 175.328 0.148 0.000 1.168 293 H CA -0.720 55.395 56.048 0.111 0.000 1.163 293 H CB 0.948 30.745 29.762 0.058 0.000 1.778 293 H HN 0.369 nan 8.280 nan 0.000 0.551 294 L N 2.202 123.582 121.223 0.262 0.000 2.525 294 L HA 0.049 4.444 4.340 0.091 0.000 0.278 294 L C 0.322 177.275 176.870 0.139 0.000 1.218 294 L CA 0.600 55.549 54.840 0.181 0.000 0.878 294 L CB 0.368 42.427 42.059 0.000 0.000 1.127 294 L HN 0.813 nan 8.230 nan 0.000 0.492 295 T N 1.574 116.217 114.554 0.148 0.000 2.865 295 T HA 0.681 5.085 4.350 0.091 0.000 0.294 295 T C -0.492 174.238 174.700 0.050 0.000 1.119 295 T CA -0.757 61.395 62.100 0.086 0.000 1.007 295 T CB 1.922 70.850 68.868 0.100 0.000 1.225 295 T HN 0.416 nan 8.240 nan 0.000 0.515 296 V N -1.161 118.758 119.914 0.008 0.000 2.715 296 V HA 0.864 5.039 4.120 0.091 0.000 0.310 296 V C -0.199 175.887 176.094 -0.014 0.000 1.054 296 V CA -0.796 61.496 62.300 -0.013 0.000 0.928 296 V CB 1.600 33.393 31.823 -0.049 0.000 1.007 296 V HN 1.030 nan 8.190 nan 0.000 0.437 297 S N 3.319 119.006 115.700 -0.022 0.000 2.565 297 S HA 0.824 5.349 4.470 0.091 0.000 0.290 297 S C -0.426 174.163 174.600 -0.018 0.000 1.150 297 S CA -0.499 57.685 58.200 -0.027 0.000 1.058 297 S CB 1.049 64.221 63.200 -0.046 0.000 1.032 297 S HN 0.693 nan 8.310 nan 0.000 0.510 298 I N 1.443 122.005 120.570 -0.014 0.000 2.534 298 I HA 0.437 4.662 4.170 0.091 0.000 0.288 298 I C 0.240 176.357 176.117 0.000 0.000 1.077 298 I CA -0.693 60.603 61.300 -0.007 0.000 1.051 298 I CB 2.117 40.112 38.000 -0.008 0.000 1.234 298 I HN 0.712 nan 8.210 nan 0.000 0.425 299 G N 5.294 114.096 108.800 0.004 0.000 2.335 299 G HA2 0.592 4.607 3.960 0.091 0.000 0.316 299 G HA3 0.592 4.607 3.960 0.091 0.000 0.316 299 G C -0.832 174.078 174.900 0.017 0.000 1.129 299 G CA -0.332 44.775 45.100 0.012 0.000 0.899 299 G HN 0.313 nan 8.290 nan 0.000 0.448 300 V N 2.033 121.961 119.914 0.023 0.000 2.459 300 V HA 0.674 4.848 4.120 0.091 0.000 0.295 300 V C 0.223 176.340 176.094 0.037 0.000 1.029 300 V CA -0.622 61.697 62.300 0.032 0.000 0.874 300 V CB 1.482 33.323 31.823 0.029 0.000 0.985 300 V HN 1.005 nan 8.190 nan 0.000 0.438 301 S N 2.571 118.300 115.700 0.049 0.000 2.542 301 S HA 0.878 5.402 4.470 0.091 0.000 0.293 301 S C -0.528 174.115 174.600 0.073 0.000 1.089 301 S CA -0.601 57.633 58.200 0.057 0.000 0.961 301 S CB 2.184 65.419 63.200 0.058 0.000 1.062 301 S HN 0.937 nan 8.310 nan 0.000 0.483 302 T N 1.660 116.257 114.554 0.072 0.000 2.956 302 T HA 0.680 5.084 4.350 0.091 0.000 0.312 302 T C -1.502 173.246 174.700 0.081 0.000 1.151 302 T CA -0.656 61.491 62.100 0.077 0.000 1.024 302 T CB 0.856 69.755 68.868 0.052 0.000 1.140 302 T HN 0.758 nan 8.240 nan 0.000 0.473 303 L N 3.249 124.528 121.223 0.094 0.000 2.466 303 L HA 0.638 5.032 4.340 0.091 0.000 0.258 303 L C -0.858 175.998 176.870 -0.024 0.000 0.973 303 L CA -1.315 53.572 54.840 0.079 0.000 0.826 303 L CB 2.712 44.897 42.059 0.211 0.000 1.372 303 L HN 0.517 nan 8.230 nan 0.000 0.409 304 V N 2.915 122.789 119.914 -0.066 0.000 2.334 304 V HA 0.248 4.422 4.120 0.091 0.000 0.267 304 V C -2.015 173.935 176.094 -0.240 0.000 1.040 304 V CA -1.545 60.662 62.300 -0.156 0.000 0.866 304 V CB 0.724 32.485 31.823 -0.103 0.000 1.019 304 V HN 0.564 nan 8.190 nan 0.000 0.468 305 P HA 0.157 nan 4.420 nan 0.000 0.264 305 P C 0.439 177.563 177.300 -0.293 0.000 1.179 305 P CA 0.629 63.274 63.100 -0.759 0.000 0.763 305 P CB 0.627 31.451 31.700 -1.460 0.000 0.806 306 G N 1.032 109.784 108.800 -0.080 0.000 3.107 306 G HA2 0.640 4.654 3.960 0.091 0.000 0.232 306 G HA3 0.640 4.654 3.960 0.091 0.000 0.232 306 G C -0.042 174.876 174.900 0.030 0.000 1.339 306 G CA -0.426 44.665 45.100 -0.015 0.000 1.033 306 G HN 0.608 nan 8.290 nan 0.000 0.567 307 G N -1.929 106.890 108.800 0.032 0.000 2.509 307 G HA2 0.589 4.604 3.960 0.091 0.000 0.269 307 G HA3 0.589 4.604 3.960 0.091 0.000 0.269 307 G C 0.898 175.834 174.900 0.061 0.000 1.416 307 G CA 0.560 45.684 45.100 0.039 0.000 1.052 307 G HN 1.987 nan 8.290 nan 0.000 0.542 308 G N -1.419 107.409 108.800 0.047 0.000 2.598 308 G HA2 0.277 4.291 3.960 0.091 0.000 0.269 308 G HA3 0.277 4.291 3.960 0.091 0.000 0.269 308 G C 0.751 175.686 174.900 0.059 0.000 1.289 308 G CA 0.403 45.530 45.100 0.045 0.000 0.926 308 G HN 1.773 nan 8.290 nan 0.000 0.567 309 G N -0.156 108.671 108.800 0.044 0.000 2.985 309 G HA2 0.475 4.490 3.960 0.091 0.000 0.282 309 G HA3 0.475 4.490 3.960 0.091 0.000 0.282 309 G C 0.210 175.135 174.900 0.042 0.000 0.791 309 G CA 0.819 45.943 45.100 0.040 0.000 1.934 309 G HN 0.702 nan 8.290 nan 0.000 0.563 310 Q N 1.784 121.638 119.800 0.090 0.000 2.394 310 Q HA 0.323 4.718 4.340 0.091 0.000 0.261 310 Q C 0.140 176.203 176.000 0.106 0.000 1.023 310 Q CA -0.571 55.295 55.803 0.105 0.000 0.720 310 Q CB 1.281 30.149 28.738 0.218 0.000 1.241 310 Q HN 0.494 nan 8.270 nan 0.000 0.483 311 T N -0.209 114.269 114.554 -0.127 0.000 2.847 311 T HA 0.242 4.647 4.350 0.091 0.000 0.279 311 T C 1.091 175.229 174.700 -0.937 0.000 0.984 311 T CA -0.548 61.362 62.100 -0.316 0.000 0.988 311 T CB 0.257 68.923 68.868 -0.336 0.000 1.040 311 T HN 0.522 nan 8.240 nan 0.000 0.528 312 F N 0.043 119.266 119.950 -1.213 0.000 2.307 312 F HA 0.090 4.671 4.527 0.090 0.000 0.301 312 F C 2.274 177.582 175.800 -0.819 0.000 1.076 312 F CA 0.312 57.384 58.000 -1.547 0.000 1.383 312 F CB -0.739 37.824 39.000 -0.729 0.000 1.055 312 F HN 0.388 nan 8.300 nan 0.000 0.526 313 R N 0.719 120.444 120.500 -1.292 0.000 2.285 313 R HA -0.046 4.348 4.340 0.091 0.000 0.213 313 R C 2.313 178.332 176.300 -0.468 0.000 1.068 313 R CA 0.907 56.515 56.100 -0.820 0.000 1.004 313 R CB -0.626 29.209 30.300 -0.775 0.000 0.873 313 R HN 0.432 nan 8.270 nan 0.000 0.467 314 V N 1.144 120.760 119.914 -0.497 0.000 2.626 314 V HA -0.178 3.997 4.120 0.091 0.000 0.252 314 V C 1.869 177.852 176.094 -0.185 0.000 1.067 314 V CA 1.297 63.427 62.300 -0.283 0.000 1.081 314 V CB -0.176 31.520 31.823 -0.212 0.000 0.686 314 V HN 0.199 nan 8.190 nan 0.000 0.468 315 L N -0.016 121.068 121.223 -0.231 0.000 2.056 315 L HA -0.029 4.366 4.340 0.091 0.000 0.207 315 L C 2.142 178.995 176.870 -0.030 0.000 1.078 315 L CA 2.032 56.852 54.840 -0.034 0.000 0.749 315 L CB -0.504 41.594 42.059 0.067 0.000 0.901 315 L HN 0.307 nan 8.230 nan 0.000 0.433 316 I N -0.768 119.755 120.570 -0.078 0.000 2.226 316 I HA -0.286 3.938 4.170 0.091 0.000 0.245 316 I C 2.465 178.532 176.117 -0.083 0.000 1.100 316 I CA 1.497 62.752 61.300 -0.076 0.000 1.374 316 I CB -0.444 37.496 38.000 -0.101 0.000 1.057 316 I HN 0.402 nan 8.210 nan 0.000 0.413 317 E N 1.050 121.191 120.200 -0.099 0.000 2.085 317 E HA -0.258 4.147 4.350 0.091 0.000 0.194 317 E C 2.355 178.926 176.600 -0.048 0.000 0.994 317 E CA 1.428 57.781 56.400 -0.079 0.000 0.801 317 E CB 0.098 29.741 29.700 -0.096 0.000 0.743 317 E HN 0.282 nan 8.360 nan 0.000 0.453 318 M N 0.402 119.982 119.600 -0.034 0.000 2.099 318 M HA -0.077 4.458 4.480 0.091 0.000 0.262 318 M C 2.473 178.775 176.300 0.003 0.000 1.067 318 M CA 1.505 56.801 55.300 -0.006 0.000 1.124 318 M CB -1.237 31.373 32.600 0.017 0.000 1.353 318 M HN 0.242 nan 8.290 nan 0.000 0.410 319 A N -0.041 122.779 122.820 0.001 0.000 1.933 319 A HA -0.215 4.159 4.320 0.091 0.000 0.218 319 A C 1.989 179.571 177.584 -0.002 0.000 1.175 319 A CA 2.253 54.293 52.037 0.004 0.000 0.628 319 A CB -0.924 18.076 19.000 0.000 0.000 0.814 319 A HN 0.473 nan 8.150 nan 0.000 0.444 320 D N -0.893 119.496 120.400 -0.018 0.000 2.178 320 D HA -0.124 4.571 4.640 0.091 0.000 0.202 320 D C 2.126 178.444 176.300 0.030 0.000 0.974 320 D CA 1.295 55.291 54.000 -0.006 0.000 0.841 320 D CB -0.139 40.644 40.800 -0.028 0.000 0.953 320 D HN 0.599 nan 8.370 nan 0.000 0.478 321 Q N -0.399 119.410 119.800 0.015 0.000 2.083 321 Q HA -0.032 4.363 4.340 0.091 0.000 0.198 321 Q C 2.238 178.284 176.000 0.077 0.000 0.969 321 Q CA 1.261 57.081 55.803 0.028 0.000 0.838 321 Q CB -0.130 28.605 28.738 -0.006 0.000 0.900 321 Q HN 0.312 nan 8.270 nan 0.000 0.436 322 A N 0.906 123.757 122.820 0.051 0.000 1.940 322 A HA -0.192 4.182 4.320 0.091 0.000 0.219 322 A C 2.034 179.653 177.584 0.058 0.000 1.176 322 A CA 1.189 53.258 52.037 0.052 0.000 0.631 322 A CB -0.610 18.410 19.000 0.033 0.000 0.814 322 A HN 0.352 nan 8.150 nan 0.000 0.446 323 L N -1.623 119.632 121.223 0.054 0.000 2.046 323 L HA -0.142 4.252 4.340 0.091 0.000 0.208 323 L C 2.287 179.193 176.870 0.060 0.000 1.077 323 L CA 2.371 57.235 54.840 0.040 0.000 0.747 323 L CB -0.928 41.147 42.059 0.026 0.000 0.896 323 L HN 0.530 nan 8.230 nan 0.000 0.432 324 Y N 0.089 120.378 120.300 -0.019 0.000 2.165 324 Y HA -0.346 4.258 4.550 0.091 0.000 0.286 324 Y C 2.810 178.702 175.900 -0.014 0.000 1.155 324 Y CA 2.334 60.424 58.100 -0.017 0.000 1.164 324 Y CB -0.264 38.188 38.460 -0.014 0.000 0.978 324 Y HN 0.456 nan 8.280 nan 0.000 0.513 325 Q N 0.106 120.012 119.800 0.177 0.000 2.045 325 Q HA -0.275 4.119 4.340 0.091 0.000 0.206 325 Q C 2.352 178.334 176.000 -0.030 0.000 0.991 325 Q CA 2.007 57.859 55.803 0.081 0.000 0.851 325 Q CB -0.455 28.336 28.738 0.087 0.000 0.911 325 Q HN 0.604 nan 8.270 nan 0.000 0.418 326 A N 0.885 123.691 122.820 -0.024 0.000 1.902 326 A HA -0.156 4.219 4.320 0.091 0.000 0.217 326 A C 2.012 179.542 177.584 -0.090 0.000 1.181 326 A CA 1.443 53.454 52.037 -0.043 0.000 0.623 326 A CB -0.354 18.631 19.000 -0.024 0.000 0.818 326 A HN 0.227 nan 8.150 nan 0.000 0.443 327 K N 0.090 120.407 120.400 -0.137 0.000 2.211 327 K HA -0.037 4.337 4.320 0.091 0.000 0.203 327 K C 0.920 177.374 176.600 -0.244 0.000 1.050 327 K CA 0.966 57.137 56.287 -0.193 0.000 0.945 327 K CB -0.266 32.106 32.500 -0.212 0.000 0.732 327 K HN 0.498 nan 8.250 nan 0.000 0.451 328 N N 0.421 118.937 118.700 -0.305 0.000 2.254 328 N HA -0.043 4.751 4.740 0.091 0.000 0.190 328 N C 0.812 176.238 175.510 -0.140 0.000 1.107 328 N CA 0.115 52.991 53.050 -0.289 0.000 0.869 328 N CB 0.268 38.459 38.487 -0.495 0.000 0.983 328 N HN 0.280 nan 8.380 nan 0.000 0.487 329 N N 0.202 118.842 118.700 -0.100 0.000 2.268 329 N HA 0.026 4.821 4.740 0.091 0.000 0.204 329 N C 0.526 176.014 175.510 -0.036 0.000 1.124 329 N CA 0.254 53.275 53.050 -0.048 0.000 0.838 329 N CB 0.508 38.978 38.487 -0.028 0.000 0.994 329 N HN 0.193 nan 8.380 nan 0.000 0.489 330 G N 1.358 110.128 108.800 -0.050 0.000 2.205 330 G HA2 -0.180 3.834 3.960 0.091 0.000 0.180 330 G HA3 -0.180 3.834 3.960 0.091 0.000 0.180 330 G C 0.057 174.943 174.900 -0.023 0.000 1.004 330 G CA -0.131 44.956 45.100 -0.022 0.000 0.670 330 G HN 0.424 nan 8.290 nan 0.000 0.496 331 R N -1.566 118.897 120.500 -0.061 0.000 3.847 331 R HA -0.248 4.146 4.340 0.091 0.000 0.489 331 R C 0.650 176.941 176.300 -0.016 0.000 0.241 331 R CA 0.730 56.790 56.100 -0.067 0.000 1.532 331 R CB -1.246 28.981 30.300 -0.122 0.000 1.049 331 R HN 1.393 nan 8.270 nan 0.000 0.543 332 N N 1.197 119.896 118.700 -0.002 0.000 2.702 332 N HA -0.243 4.552 4.740 0.091 0.000 0.255 332 N C -0.987 174.526 175.510 0.006 0.000 0.983 332 N CA 2.162 55.223 53.050 0.017 0.000 0.768 332 N CB -0.428 38.087 38.487 0.047 0.000 0.918 332 N HN 0.494 nan 8.380 nan 0.000 0.540 333 Q N -2.680 117.117 119.800 -0.006 0.000 2.685 333 Q HA 0.578 4.972 4.340 0.091 0.000 0.301 333 Q C -1.528 174.467 176.000 -0.008 0.000 0.924 333 Q CA -1.093 54.708 55.803 -0.005 0.000 0.755 333 Q CB 0.946 29.682 28.738 -0.004 0.000 1.470 333 Q HN -0.049 nan 8.270 nan 0.000 0.434 334 V N 0.860 120.773 119.914 -0.003 0.000 2.427 334 V HA 0.691 4.866 4.120 0.091 0.000 0.286 334 V C 0.343 176.439 176.094 0.004 0.000 1.034 334 V CA 0.084 62.384 62.300 0.000 0.000 0.893 334 V CB 1.217 33.042 31.823 0.003 0.000 0.982 334 V HN 0.800 nan 8.190 nan 0.000 0.452 335 G N 4.249 113.054 108.800 0.008 0.000 2.410 335 G HA2 0.739 4.754 3.960 0.091 0.000 0.330 335 G HA3 0.739 4.754 3.960 0.091 0.000 0.330 335 G C -1.122 173.790 174.900 0.021 0.000 1.142 335 G CA -0.586 44.524 45.100 0.016 0.000 0.902 335 G HN 0.575 nan 8.290 nan 0.000 0.491 336 L N 1.892 123.130 121.223 0.024 0.000 2.381 336 L HA 0.405 4.800 4.340 0.091 0.000 0.268 336 L C 1.105 177.992 176.870 0.028 0.000 0.997 336 L CA -0.909 53.946 54.840 0.025 0.000 0.818 336 L CB 2.497 44.569 42.059 0.021 0.000 1.310 336 L HN 0.691 nan 8.230 nan 0.000 0.416 337 M N 1.762 121.379 119.600 0.029 0.000 2.184 337 M HA 0.175 4.710 4.480 0.091 0.000 0.244 337 M C 1.147 177.462 176.300 0.026 0.000 1.141 337 M CA 1.459 56.776 55.300 0.029 0.000 1.161 337 M CB -0.294 32.325 32.600 0.031 0.000 1.237 337 M HN 0.773 nan 8.290 nan 0.000 0.444 338 E N 0.000 120.216 120.200 0.027 0.000 2.725 338 E HA 0.000 4.405 4.350 0.091 0.000 0.291 338 E CA 0.000 56.414 56.400 0.024 0.000 0.976 338 E CB 0.000 29.713 29.700 0.023 0.000 0.812 338 E HN 0.000 nan 8.360 nan 0.000 0.440