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 1rj7_1_E DATA FIRST_RESID 242 DATA SEQUENCE GTRENQPAVV HLQGQGSAIQ VKNDLSGGVL NDWSRITMNP KVFKLHPRSG DATA SEQUENCE ELEVLVDGTY FIYSQVEVYY INFTDFASYE VVVDEKPFLQ CTRSIETGKT DATA SEQUENCE NYNTCYTAGV CLLKARQKIA VKMVHADISI NMSKHTTFFG AIRLGEAPA 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 242 G HA2 0.000 nan 3.960 nan 0.000 0.244 242 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 242 G C 0.000 174.896 174.900 -0.007 0.000 0.946 242 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 243 T N -1.502 113.048 114.554 -0.008 0.000 3.541 243 T HA 0.393 4.743 4.350 0.000 0.000 0.309 243 T C 0.355 175.049 174.700 -0.009 0.000 0.973 243 T CA -0.535 61.561 62.100 -0.008 0.000 0.993 243 T CB 0.257 69.121 68.868 -0.007 0.000 1.206 243 T HN 0.206 nan 8.240 nan 0.000 0.489 244 R N 1.351 121.845 120.500 -0.011 0.000 2.489 244 R HA 0.257 4.597 4.340 0.000 0.000 0.287 244 R C 0.823 177.114 176.300 -0.015 0.000 1.053 244 R CA 0.044 56.135 56.100 -0.014 0.000 1.036 244 R CB 0.788 31.078 30.300 -0.017 0.000 0.966 244 R HN 0.431 nan 8.270 nan 0.000 0.432 245 E N 1.710 121.901 120.200 -0.016 0.000 2.299 245 E HA -0.088 4.263 4.350 0.000 0.000 0.193 245 E C -0.206 176.382 176.600 -0.021 0.000 0.998 245 E CA -0.009 56.382 56.400 -0.016 0.000 0.851 245 E CB 0.165 29.858 29.700 -0.013 0.000 0.795 245 E HN 0.541 nan 8.360 nan 0.000 0.492 246 N N 2.193 120.877 118.700 -0.027 0.000 2.727 246 N HA -0.202 4.538 4.740 0.000 0.000 0.249 246 N C -0.920 174.569 175.510 -0.035 0.000 1.048 246 N CA 0.708 53.736 53.050 -0.038 0.000 0.714 246 N CB -0.966 37.495 38.487 -0.043 0.000 0.959 246 N HN 0.407 nan 8.380 nan 0.000 0.544 247 Q N 0.311 120.097 119.800 -0.025 0.000 2.286 247 Q HA 0.077 4.417 4.340 0.000 0.000 0.290 247 Q C -2.018 173.975 176.000 -0.013 0.000 1.049 247 Q CA -0.873 54.921 55.803 -0.015 0.000 0.923 247 Q CB 0.249 28.982 28.738 -0.007 0.000 1.183 247 Q HN 0.124 nan 8.270 nan 0.000 0.383 248 P HA -0.043 nan 4.420 nan 0.000 0.261 248 P C -1.429 175.899 177.300 0.048 0.000 1.183 248 P CA 0.360 63.468 63.100 0.013 0.000 0.761 248 P CB 0.539 32.251 31.700 0.019 0.000 0.785 249 A N 3.429 126.295 122.820 0.076 0.000 2.318 249 A HA 0.663 4.983 4.320 0.000 0.000 0.324 249 A C -0.196 177.599 177.584 0.351 0.000 1.170 249 A CA -0.509 51.623 52.037 0.158 0.000 0.810 249 A CB 1.010 20.051 19.000 0.068 0.000 1.198 249 A HN 0.444 nan 8.150 nan 0.000 0.484 250 V N 0.324 120.437 119.914 0.331 0.000 3.040 250 V HA 0.932 5.052 4.120 0.000 0.000 0.312 250 V C -0.815 175.292 176.094 0.021 0.000 1.115 250 V CA -0.768 61.669 62.300 0.229 0.000 0.998 250 V CB 1.337 33.240 31.823 0.134 0.000 1.042 250 V HN 1.507 nan 8.190 nan 0.000 0.433 251 V N 2.165 121.889 119.914 -0.317 0.000 2.733 251 V HA 0.712 4.832 4.120 0.000 0.000 0.306 251 V C -1.548 174.373 176.094 -0.288 0.000 1.084 251 V CA -0.201 61.824 62.300 -0.458 0.000 0.905 251 V CB 2.004 33.204 31.823 -1.039 0.000 1.010 251 V HN 1.358 nan 8.190 nan 0.000 0.424 252 H N 6.091 125.002 119.070 -0.266 0.000 2.716 252 H HA 0.561 5.117 4.556 0.000 0.000 0.260 252 H C -0.973 174.247 175.328 -0.179 0.000 1.280 252 H CA -0.413 55.518 56.048 -0.195 0.000 1.506 252 H CB 0.748 30.480 29.762 -0.050 0.000 1.514 252 H HN 0.688 nan 8.280 nan 0.000 0.502 253 L N 3.560 124.471 121.223 -0.519 0.000 2.380 253 L HA 0.278 4.618 4.340 0.000 0.000 0.273 253 L C 0.167 176.870 176.870 -0.279 0.000 1.138 253 L CA 0.090 54.687 54.840 -0.405 0.000 0.832 253 L CB 0.943 42.586 42.059 -0.693 0.000 1.124 253 L HN 0.580 nan 8.230 nan 0.000 0.454 254 Q N 1.042 120.901 119.800 0.097 0.000 2.387 254 Q HA 0.455 4.795 4.340 0.000 0.000 0.273 254 Q C -0.037 176.237 176.000 0.457 0.000 1.089 254 Q CA -0.842 55.117 55.803 0.259 0.000 0.824 254 Q CB 2.267 31.096 28.738 0.150 0.000 1.367 254 Q HN 0.763 nan 8.270 nan 0.000 0.443 255 G N 0.959 109.983 108.800 0.374 0.000 2.491 255 G HA2 0.059 4.020 3.960 0.000 0.000 0.238 255 G HA3 0.059 4.020 3.960 0.000 0.000 0.238 255 G C -0.549 174.382 174.900 0.050 0.000 1.277 255 G CA -0.162 45.011 45.100 0.121 0.000 0.851 255 G HN 0.464 nan 8.290 nan 0.000 0.573 256 Q N 1.585 121.372 119.800 -0.023 0.000 2.506 256 Q HA 0.400 4.740 4.340 0.000 0.000 0.242 256 Q C 1.189 177.164 176.000 -0.040 0.000 1.060 256 Q CA -0.010 55.782 55.803 -0.017 0.000 0.826 256 Q CB 1.274 30.007 28.738 -0.009 0.000 1.169 256 Q HN 0.999 nan 8.270 nan 0.000 0.521 257 G N 2.662 111.445 108.800 -0.029 0.000 4.608 257 G HA2 -0.437 3.523 3.960 0.000 0.000 0.352 257 G HA3 -0.437 3.523 3.960 0.000 0.000 0.352 257 G C 0.424 175.307 174.900 -0.028 0.000 1.395 257 G CA 0.661 45.746 45.100 -0.025 0.000 1.148 257 G HN 0.766 nan 8.290 nan 0.000 0.804 258 S N 1.617 117.297 115.700 -0.033 0.000 2.533 258 S HA 0.612 5.082 4.470 0.000 0.000 0.282 258 S C 0.575 175.163 174.600 -0.020 0.000 1.304 258 S CA 0.501 58.687 58.200 -0.024 0.000 1.063 258 S CB 1.343 64.527 63.200 -0.026 0.000 0.881 258 S HN 2.065 nan 8.310 nan 0.000 0.493 259 A N 4.228 127.057 122.820 0.015 0.000 2.531 259 A HA 0.391 4.712 4.320 0.000 0.000 0.236 259 A C 0.250 177.851 177.584 0.028 0.000 1.062 259 A CA -0.253 51.827 52.037 0.071 0.000 0.760 259 A CB -0.315 18.790 19.000 0.174 0.000 0.995 259 A HN 0.919 nan 8.150 nan 0.000 0.501 260 I N 2.322 122.897 120.570 0.009 0.000 2.339 260 I HA 0.173 4.343 4.170 0.000 0.000 0.290 260 I C -0.342 175.744 176.117 -0.053 0.000 0.994 260 I CA -0.460 60.811 61.300 -0.049 0.000 1.191 260 I CB 1.677 39.612 38.000 -0.108 0.000 1.343 260 I HN 0.591 nan 8.210 nan 0.000 0.458 261 Q N 6.532 126.299 119.800 -0.055 0.000 2.503 261 Q HA 0.162 4.502 4.340 0.000 0.000 0.227 261 Q C 1.215 177.166 176.000 -0.082 0.000 1.109 261 Q CA -0.261 55.499 55.803 -0.071 0.000 0.922 261 Q CB 1.179 29.888 28.738 -0.048 0.000 1.249 261 Q HN 0.594 nan 8.270 nan 0.000 0.530 262 V N 2.576 122.428 119.914 -0.103 0.000 2.251 262 V HA -0.422 3.698 4.120 0.000 0.000 0.259 262 V C 2.372 178.400 176.094 -0.111 0.000 1.078 262 V CA 2.736 64.971 62.300 -0.108 0.000 1.072 262 V CB -0.489 31.259 31.823 -0.124 0.000 0.681 262 V HN 0.722 nan 8.190 nan 0.000 0.454 263 K N -0.511 119.791 120.400 -0.162 0.000 2.032 263 K HA -0.236 4.084 4.320 0.000 0.000 0.209 263 K C 1.913 178.480 176.600 -0.055 0.000 1.048 263 K CA 2.141 58.306 56.287 -0.203 0.000 0.927 263 K CB -0.182 32.190 32.500 -0.214 0.000 0.712 263 K HN 0.522 nan 8.250 nan 0.000 0.441 264 N N 0.509 119.185 118.700 -0.041 0.000 2.368 264 N HA -0.057 4.683 4.740 0.000 0.000 0.176 264 N C 0.712 176.216 175.510 -0.011 0.000 1.021 264 N CA 0.987 54.030 53.050 -0.012 0.000 0.888 264 N CB 0.142 38.621 38.487 -0.013 0.000 0.995 264 N HN 0.247 nan 8.380 nan 0.000 0.437 265 D N -0.144 120.239 120.400 -0.027 0.000 2.355 265 D HA 0.175 4.815 4.640 0.000 0.000 0.206 265 D C 0.392 176.672 176.300 -0.032 0.000 1.010 265 D CA 0.232 54.214 54.000 -0.032 0.000 0.875 265 D CB 0.943 41.715 40.800 -0.047 0.000 0.966 265 D HN 0.144 nan 8.370 nan 0.000 0.512 266 L N 0.155 121.362 121.223 -0.027 0.000 2.330 266 L HA 0.416 4.756 4.340 0.000 0.000 0.271 266 L C 0.056 176.933 176.870 0.011 0.000 1.013 266 L CA -0.658 54.169 54.840 -0.022 0.000 0.816 266 L CB 2.191 44.227 42.059 -0.039 0.000 1.287 266 L HN -0.342 nan 8.230 nan 0.000 0.435 267 S N 0.612 116.317 115.700 0.008 0.000 2.422 267 S HA 0.439 4.909 4.470 0.000 0.000 0.298 267 S C 0.717 175.330 174.600 0.021 0.000 1.118 267 S CA 0.159 58.369 58.200 0.018 0.000 1.083 267 S CB 1.100 64.305 63.200 0.009 0.000 0.971 267 S HN 0.996 nan 8.310 nan 0.000 0.478 268 G N 2.620 111.440 108.800 0.033 0.000 2.225 268 G HA2 -0.165 3.795 3.960 0.000 0.000 0.267 268 G HA3 -0.165 3.795 3.960 0.000 0.000 0.267 268 G C 1.009 175.936 174.900 0.044 0.000 1.024 268 G CA 0.348 45.465 45.100 0.028 0.000 0.784 268 G HN 1.824 nan 8.290 nan 0.000 0.507 269 G N -2.817 106.020 108.800 0.062 0.000 2.166 269 G HA2 -0.065 3.895 3.960 0.000 0.000 0.260 269 G HA3 -0.065 3.895 3.960 0.000 0.000 0.260 269 G C 0.457 175.354 174.900 -0.004 0.000 0.986 269 G CA 0.668 45.791 45.100 0.038 0.000 0.683 269 G HN 1.710 nan 8.290 nan 0.000 0.527 270 V N 1.904 121.814 119.914 -0.006 0.000 2.455 270 V HA 0.378 4.498 4.120 0.000 0.000 0.273 270 V C 1.269 177.336 176.094 -0.046 0.000 1.045 270 V CA -0.528 61.764 62.300 -0.014 0.000 0.976 270 V CB 1.353 33.183 31.823 0.013 0.000 0.993 270 V HN 0.326 nan 8.190 nan 0.000 0.475 271 L N 5.870 127.046 121.223 -0.077 0.000 2.462 271 L HA 0.207 4.548 4.340 0.000 0.000 0.272 271 L C 0.834 177.598 176.870 -0.177 0.000 1.166 271 L CA 0.043 54.768 54.840 -0.193 0.000 0.880 271 L CB 0.407 42.307 42.059 -0.266 0.000 1.142 271 L HN 0.947 nan 8.230 nan 0.000 0.473 272 N N -0.487 118.015 118.700 -0.330 0.000 2.116 272 N HA 0.026 4.766 4.740 0.000 0.000 0.230 272 N C -0.416 174.937 175.510 -0.262 0.000 1.326 272 N CA -0.360 52.580 53.050 -0.184 0.000 0.867 272 N CB 0.245 38.706 38.487 -0.043 0.000 1.174 272 N HN 0.324 nan 8.380 nan 0.000 0.506 273 D N 0.776 120.865 120.400 -0.517 0.000 2.540 273 D HA 0.231 4.871 4.640 0.000 0.000 0.251 273 D C -1.291 174.811 176.300 -0.331 0.000 1.159 273 D CA -0.145 53.662 54.000 -0.321 0.000 0.974 273 D CB -0.087 40.564 40.800 -0.248 0.000 0.996 273 D HN 0.208 nan 8.370 nan 0.000 0.512 274 W N 1.124 122.433 121.300 0.015 0.000 2.529 274 W HA 0.370 5.031 4.660 0.001 0.000 0.321 274 W C 0.657 177.177 176.519 0.003 0.000 1.047 274 W CA -1.029 56.325 57.345 0.015 0.000 1.216 274 W CB 1.626 31.109 29.460 0.037 0.000 1.357 274 W HN -0.036 nan 8.180 nan 0.000 0.489 275 S N 1.863 117.737 115.700 0.290 0.000 2.562 275 S HA 0.352 4.822 4.470 0.000 0.000 0.275 275 S C 0.504 175.169 174.600 0.109 0.000 1.281 275 S CA -0.699 57.593 58.200 0.153 0.000 1.045 275 S CB 0.525 63.794 63.200 0.116 0.000 0.962 275 S HN 0.614 nan 8.310 nan 0.000 0.503 276 R N 3.683 124.221 120.500 0.062 0.000 2.700 276 R HA 0.404 4.744 4.340 0.000 0.000 0.399 276 R C 0.672 176.983 176.300 0.019 0.000 1.115 276 R CA -0.154 55.956 56.100 0.016 0.000 1.058 276 R CB -0.552 29.752 30.300 0.007 0.000 1.389 276 R HN 0.550 nan 8.270 nan 0.000 0.582 277 I N 0.889 121.480 120.570 0.036 0.000 2.208 277 I HA -0.159 4.011 4.170 0.000 0.000 0.245 277 I C 0.194 176.332 176.117 0.034 0.000 1.097 277 I CA 1.306 62.629 61.300 0.038 0.000 1.363 277 I CB 0.093 38.123 38.000 0.049 0.000 1.051 277 I HN 0.221 nan 8.210 nan 0.000 0.413 278 T N 2.905 117.481 114.554 0.037 0.000 2.832 278 T HA 0.529 4.880 4.350 0.000 0.000 0.313 278 T C -0.329 174.370 174.700 -0.002 0.000 1.035 278 T CA -0.147 61.973 62.100 0.033 0.000 0.950 278 T CB 0.646 69.549 68.868 0.060 0.000 0.984 278 T HN 0.107 nan 8.240 nan 0.000 0.486 279 M N 4.043 123.649 119.600 0.010 0.000 2.298 279 M HA 0.298 4.778 4.480 0.000 0.000 0.255 279 M C -1.554 174.801 176.300 0.092 0.000 1.021 279 M CA -0.640 54.665 55.300 0.008 0.000 0.968 279 M CB 1.425 34.011 32.600 -0.022 0.000 2.037 279 M HN 0.263 nan 8.290 nan 0.000 0.478 280 N N 6.729 125.545 118.700 0.193 0.000 2.399 280 N HA 0.238 4.978 4.740 0.000 0.000 0.259 280 N C -2.009 173.612 175.510 0.184 0.000 1.160 280 N CA -1.325 51.841 53.050 0.194 0.000 0.946 280 N CB 1.150 39.776 38.487 0.231 0.000 1.156 280 N HN 0.445 nan 8.380 nan 0.000 0.489 281 P HA -0.019 nan 4.420 nan 0.000 0.233 281 P C 0.506 177.818 177.300 0.021 0.000 1.167 281 P CA 0.823 63.960 63.100 0.062 0.000 0.770 281 P CB 0.436 32.157 31.700 0.035 0.000 0.837 282 K N -0.445 119.960 120.400 0.008 0.000 2.211 282 K HA 0.010 4.330 4.320 0.000 0.000 0.203 282 K C 1.572 178.121 176.600 -0.085 0.000 1.050 282 K CA 0.978 57.248 56.287 -0.028 0.000 0.945 282 K CB -0.037 32.449 32.500 -0.022 0.000 0.732 282 K HN 0.074 nan 8.250 nan 0.000 0.451 283 V N -0.494 119.326 119.914 -0.157 0.000 3.473 283 V HA 0.159 4.280 4.120 0.000 0.000 0.253 283 V C -0.202 175.545 176.094 -0.578 0.000 1.340 283 V CA 0.185 62.234 62.300 -0.419 0.000 1.103 283 V CB 0.265 31.713 31.823 -0.624 0.000 0.881 283 V HN -0.011 nan 8.190 nan 0.000 0.451 284 F N 0.629 120.583 119.950 0.007 0.000 2.520 284 F HA 0.663 5.190 4.527 0.000 0.000 0.322 284 F C -0.113 175.655 175.800 -0.054 0.000 1.103 284 F CA -0.944 57.036 58.000 -0.034 0.000 0.926 284 F CB 1.761 40.725 39.000 -0.061 0.000 1.154 284 F HN -0.251 nan 8.300 nan 0.000 0.453 285 K N 3.209 123.684 120.400 0.125 0.000 2.426 285 K HA 0.624 4.944 4.320 0.000 0.000 0.254 285 K C -1.883 174.702 176.600 -0.024 0.000 0.936 285 K CA -0.877 55.410 56.287 -0.001 0.000 0.801 285 K CB 1.997 34.458 32.500 -0.066 0.000 1.139 285 K HN 0.661 nan 8.250 nan 0.000 0.424 286 L N 4.512 125.694 121.223 -0.069 0.000 2.295 286 L HA 0.331 4.671 4.340 0.000 0.000 0.285 286 L C -0.923 175.887 176.870 -0.100 0.000 1.035 286 L CA -0.087 54.741 54.840 -0.020 0.000 0.806 286 L CB 0.969 43.029 42.059 0.001 0.000 1.214 286 L HN 0.642 nan 8.230 nan 0.000 0.426 287 H N 6.375 125.485 119.070 0.066 0.000 2.724 287 H HA 0.230 4.786 4.556 0.000 0.000 0.278 287 H C -1.879 173.503 175.328 0.089 0.000 1.159 287 H CA -1.573 54.515 56.048 0.067 0.000 1.254 287 H CB 0.944 30.741 29.762 0.059 0.000 1.412 287 H HN 0.554 nan 8.280 nan 0.000 0.488 288 P HA -0.135 nan 4.420 nan 0.000 0.216 288 P C 1.755 179.124 177.300 0.114 0.000 1.150 288 P CA 1.055 64.233 63.100 0.130 0.000 0.837 288 P CB 0.375 32.124 31.700 0.081 0.000 0.786 289 R N -0.113 120.450 120.500 0.105 0.000 2.070 289 R HA -0.083 4.258 4.340 0.000 0.000 0.233 289 R C 2.478 178.822 176.300 0.073 0.000 1.137 289 R CA 2.199 58.343 56.100 0.074 0.000 0.945 289 R CB -0.771 29.570 30.300 0.068 0.000 0.845 289 R HN 0.316 nan 8.270 nan 0.000 0.430 290 S N -1.515 114.245 115.700 0.100 0.000 2.446 290 S HA 0.059 4.529 4.470 0.000 0.000 0.225 290 S C 1.449 176.115 174.600 0.110 0.000 1.016 290 S CA 0.730 58.976 58.200 0.076 0.000 0.943 290 S CB 0.609 63.832 63.200 0.038 0.000 0.786 290 S HN 0.530 nan 8.310 nan 0.000 0.508 291 G N 0.821 109.732 108.800 0.185 0.000 2.143 291 G HA2 -0.231 3.729 3.960 0.000 0.000 0.249 291 G HA3 -0.231 3.729 3.960 0.000 0.000 0.249 291 G C -0.304 174.802 174.900 0.343 0.000 0.981 291 G CA 0.182 45.465 45.100 0.304 0.000 0.665 291 G HN 0.622 nan 8.290 nan 0.000 0.528 292 E N -0.605 119.742 120.200 0.246 0.000 2.301 292 E HA 0.548 4.899 4.350 0.000 0.000 0.275 292 E C -0.186 176.563 176.600 0.247 0.000 1.030 292 E CA -0.834 55.693 56.400 0.211 0.000 0.852 292 E CB 1.611 31.344 29.700 0.054 0.000 1.060 292 E HN 0.188 nan 8.360 nan 0.000 0.401 293 L N 2.927 124.257 121.223 0.179 0.000 2.264 293 L HA 0.215 4.555 4.340 0.000 0.000 0.287 293 L C -0.478 176.441 176.870 0.081 0.000 1.039 293 L CA -0.026 54.834 54.840 0.034 0.000 0.829 293 L CB 0.898 42.778 42.059 -0.299 0.000 1.211 293 L HN 0.483 nan 8.230 nan 0.000 0.427 294 E N 4.076 124.367 120.200 0.152 0.000 2.200 294 E HA 0.422 4.772 4.350 0.000 0.000 0.283 294 E C -0.737 175.903 176.600 0.066 0.000 1.015 294 E CA -0.775 55.696 56.400 0.118 0.000 0.819 294 E CB 1.283 31.122 29.700 0.232 0.000 1.081 294 E HN 0.578 nan 8.360 nan 0.000 0.397 295 V N 3.080 122.964 119.914 -0.050 0.000 2.649 295 V HA 0.222 4.342 4.120 0.000 0.000 0.292 295 V C 0.614 176.643 176.094 -0.109 0.000 1.055 295 V CA -0.267 61.930 62.300 -0.173 0.000 1.023 295 V CB 1.086 32.624 31.823 -0.475 0.000 0.992 295 V HN 0.793 nan 8.190 nan 0.000 0.480 296 L N 3.427 124.579 121.223 -0.120 0.000 2.693 296 L HA 0.402 4.743 4.340 0.000 0.000 0.235 296 L C -0.243 176.600 176.870 -0.046 0.000 1.127 296 L CA 0.176 54.976 54.840 -0.066 0.000 0.914 296 L CB 0.843 42.862 42.059 -0.067 0.000 1.193 296 L HN 0.605 nan 8.230 nan 0.000 0.502 297 V N -1.388 118.512 119.914 -0.024 0.000 2.760 297 V HA 0.285 4.405 4.120 0.000 0.000 0.309 297 V C -0.812 175.345 176.094 0.104 0.000 1.077 297 V CA -1.134 61.177 62.300 0.018 0.000 0.910 297 V CB 2.259 34.074 31.823 -0.014 0.000 1.008 297 V HN -0.068 nan 8.190 nan 0.000 0.424 298 D N 2.635 123.076 120.400 0.068 0.000 2.571 298 D HA 0.465 5.105 4.640 0.000 0.000 0.231 298 D C 0.526 176.897 176.300 0.119 0.000 1.133 298 D CA 1.744 55.800 54.000 0.094 0.000 0.862 298 D CB 1.025 41.849 40.800 0.040 0.000 1.179 298 D HN 1.056 nan 8.370 nan 0.000 0.474 299 G N 0.315 109.227 108.800 0.187 0.000 2.342 299 G HA2 0.370 4.331 3.960 0.000 0.000 0.297 299 G HA3 0.370 4.331 3.960 0.000 0.000 0.297 299 G C -1.245 173.678 174.900 0.037 0.000 1.313 299 G CA -0.767 44.331 45.100 -0.004 0.000 0.830 299 G HN 0.307 nan 8.290 nan 0.000 0.506 300 T N 0.978 115.451 114.554 -0.134 0.000 2.744 300 T HA 0.596 4.946 4.350 0.000 0.000 0.291 300 T C -1.321 173.297 174.700 -0.136 0.000 0.957 300 T CA 0.287 62.370 62.100 -0.028 0.000 1.002 300 T CB 0.399 69.257 68.868 -0.016 0.000 0.919 300 T HN 0.315 nan 8.240 nan 0.000 0.468 301 Y N 1.913 122.282 120.300 0.114 0.000 2.376 301 Y HA 0.553 5.104 4.550 0.000 0.000 0.340 301 Y C -0.432 175.628 175.900 0.267 0.000 0.965 301 Y CA -1.413 56.792 58.100 0.175 0.000 1.078 301 Y CB 1.403 39.941 38.460 0.130 0.000 1.193 301 Y HN 0.630 nan 8.280 nan 0.000 0.452 302 F N 4.979 125.106 119.950 0.296 0.000 2.420 302 F HA 0.714 5.241 4.527 0.000 0.000 0.342 302 F C -0.973 175.033 175.800 0.344 0.000 1.113 302 F CA -1.076 57.106 58.000 0.304 0.000 1.059 302 F CB 0.398 39.550 39.000 0.253 0.000 1.128 302 F HN 0.297 nan 8.300 nan 0.000 0.475 303 I N 7.428 127.853 120.570 -0.242 0.000 2.545 303 I HA 0.370 4.540 4.170 0.000 0.000 0.292 303 I C -1.332 174.633 176.117 -0.254 0.000 1.040 303 I CA -0.996 60.233 61.300 -0.117 0.000 1.068 303 I CB 1.861 39.924 38.000 0.105 0.000 1.251 303 I HN 0.622 nan 8.210 nan 0.000 0.424 304 Y N 3.280 123.494 120.300 -0.142 0.000 2.615 304 Y HA 0.858 5.408 4.550 0.000 0.000 0.341 304 Y C -0.777 175.136 175.900 0.021 0.000 1.089 304 Y CA -1.209 56.807 58.100 -0.140 0.000 1.049 304 Y CB 1.719 40.180 38.460 0.002 0.000 1.296 304 Y HN 0.530 nan 8.280 nan 0.000 0.470 305 S N 1.511 117.220 115.700 0.015 0.000 2.533 305 S HA 0.527 4.997 4.470 0.000 0.000 0.271 305 S C -1.807 172.641 174.600 -0.254 0.000 1.143 305 S CA -0.841 57.319 58.200 -0.067 0.000 0.891 305 S CB 2.099 65.197 63.200 -0.170 0.000 1.105 305 S HN 0.990 nan 8.310 nan 0.000 0.468 306 Q N 1.781 121.329 119.800 -0.419 0.000 2.285 306 Q HA 0.643 4.983 4.340 0.000 0.000 0.269 306 Q C -1.988 173.790 176.000 -0.371 0.000 1.030 306 Q CA -0.735 54.785 55.803 -0.471 0.000 0.788 306 Q CB 2.098 30.281 28.738 -0.925 0.000 1.266 306 Q HN 0.736 nan 8.270 nan 0.000 0.438 307 V N 3.519 123.308 119.914 -0.208 0.000 2.444 307 V HA 0.300 4.420 4.120 0.000 0.000 0.294 307 V C -0.478 175.593 176.094 -0.038 0.000 1.022 307 V CA -0.679 61.513 62.300 -0.180 0.000 0.850 307 V CB 1.647 33.260 31.823 -0.350 0.000 0.992 307 V HN 0.766 nan 8.190 nan 0.000 0.426 308 E N 3.883 124.081 120.200 -0.003 0.000 2.001 308 E HA 0.373 4.723 4.350 0.000 0.000 0.279 308 E C -0.959 175.687 176.600 0.077 0.000 1.045 308 E CA -0.329 56.117 56.400 0.077 0.000 0.833 308 E CB 1.255 31.041 29.700 0.144 0.000 1.077 308 E HN 0.534 nan 8.360 nan 0.000 0.397 309 V N 6.379 126.318 119.914 0.041 0.000 2.461 309 V HA 0.009 4.129 4.120 0.000 0.000 0.275 309 V C 0.225 176.306 176.094 -0.022 0.000 1.047 309 V CA -0.013 62.273 62.300 -0.023 0.000 0.955 309 V CB 0.491 32.274 31.823 -0.067 0.000 0.988 309 V HN 0.721 nan 8.190 nan 0.000 0.471 310 Y N 3.935 124.105 120.300 -0.216 0.000 2.426 310 Y HA 0.538 5.088 4.550 0.000 0.000 0.249 310 Y C -0.204 175.544 175.900 -0.253 0.000 1.103 310 Y CA -0.674 57.135 58.100 -0.485 0.000 1.256 310 Y CB 0.382 38.239 38.460 -1.006 0.000 1.208 310 Y HN 0.445 nan 8.280 nan 0.000 0.519 311 Y N 1.362 121.282 120.300 -0.634 0.000 2.482 311 Y HA 0.651 5.202 4.550 0.001 0.000 0.334 311 Y C -1.794 173.897 175.900 -0.349 0.000 1.091 311 Y CA -2.298 55.523 58.100 -0.466 0.000 1.027 311 Y CB 1.530 39.652 38.460 -0.563 0.000 1.306 311 Y HN -0.002 nan 8.280 nan 0.000 0.446 312 I N 4.729 124.772 120.570 -0.879 0.000 2.647 312 I HA 0.425 4.595 4.170 0.000 0.000 0.295 312 I C -1.049 174.516 176.117 -0.921 0.000 1.078 312 I CA -1.051 59.852 61.300 -0.663 0.000 1.048 312 I CB 2.220 39.999 38.000 -0.368 0.000 1.239 312 I HN 0.534 nan 8.210 nan 0.000 0.421 313 N N 3.740 122.117 118.700 -0.539 0.000 2.269 313 N HA 0.508 5.248 4.740 0.000 0.000 0.304 313 N C -0.466 174.943 175.510 -0.168 0.000 1.072 313 N CA -0.365 52.400 53.050 -0.475 0.000 0.802 313 N CB 1.394 39.650 38.487 -0.385 0.000 1.348 313 N HN 0.524 nan 8.380 nan 0.000 0.484 314 F N -0.605 119.282 119.950 -0.106 0.000 3.074 314 F HA -0.261 4.266 4.527 0.000 0.000 0.289 314 F C -0.164 175.606 175.800 -0.049 0.000 0.863 314 F CA 0.800 58.765 58.000 -0.059 0.000 1.121 314 F CB -2.135 36.841 39.000 -0.040 0.000 1.169 314 F HN 0.441 nan 8.300 nan 0.000 0.570 315 T N -1.542 113.053 114.554 0.068 0.000 3.041 315 T HA 0.337 4.687 4.350 0.000 0.000 0.359 315 T C -0.507 174.197 174.700 0.007 0.000 1.846 315 T CA -0.613 61.522 62.100 0.059 0.000 1.066 315 T CB 1.337 70.266 68.868 0.101 0.000 1.774 315 T HN 0.046 nan 8.240 nan 0.000 0.509 316 D N 0.089 120.515 120.400 0.043 0.000 2.615 316 D HA 0.316 4.956 4.640 0.000 0.000 0.236 316 D C -0.354 176.010 176.300 0.108 0.000 1.233 316 D CA -0.318 53.697 54.000 0.026 0.000 0.829 316 D CB -0.161 40.650 40.800 0.019 0.000 1.024 316 D HN 0.291 nan 8.370 nan 0.000 0.490 317 F N 1.604 121.519 119.950 -0.059 0.000 2.532 317 F HA 0.629 5.156 4.527 0.000 0.000 0.365 317 F C -1.016 174.753 175.800 -0.051 0.000 1.112 317 F CA -1.288 56.683 58.000 -0.048 0.000 1.082 317 F CB 1.037 40.016 39.000 -0.035 0.000 1.319 317 F HN 0.060 nan 8.300 nan 0.000 0.457 318 A N 3.872 126.410 122.820 -0.470 0.000 2.289 318 A HA 0.716 5.036 4.320 0.000 0.000 0.298 318 A C -0.381 176.783 177.584 -0.700 0.000 1.208 318 A CA -0.215 51.554 52.037 -0.447 0.000 0.845 318 A CB 0.878 19.733 19.000 -0.241 0.000 1.125 318 A HN 0.679 nan 8.150 nan 0.000 0.517 319 S N 1.204 116.566 115.700 -0.564 0.000 2.556 319 S HA 0.815 5.285 4.470 0.000 0.000 0.271 319 S C -1.248 173.263 174.600 -0.148 0.000 1.135 319 S CA -0.490 57.419 58.200 -0.485 0.000 0.858 319 S CB 1.100 63.949 63.200 -0.585 0.000 1.114 319 S HN 1.428 nan 8.310 nan 0.000 0.468 320 Y N 0.283 120.482 120.300 -0.169 0.000 2.655 320 Y HA 0.824 5.374 4.550 0.000 0.000 0.336 320 Y C -1.209 174.631 175.900 -0.100 0.000 1.154 320 Y CA -1.042 56.986 58.100 -0.120 0.000 1.055 320 Y CB 0.765 39.146 38.460 -0.133 0.000 1.295 320 Y HN 0.572 nan 8.280 nan 0.000 0.465 321 E N 0.992 121.283 120.200 0.151 0.000 2.238 321 E HA 0.584 4.934 4.350 0.000 0.000 0.267 321 E C -1.567 175.116 176.600 0.138 0.000 0.887 321 E CA -1.350 55.086 56.400 0.060 0.000 0.769 321 E CB 3.021 32.739 29.700 0.030 0.000 1.187 321 E HN 0.519 nan 8.360 nan 0.000 0.416 322 V N 3.399 123.360 119.914 0.079 0.000 2.368 322 V HA 0.183 4.303 4.120 0.000 0.000 0.266 322 V C 0.040 176.199 176.094 0.109 0.000 1.045 322 V CA -0.514 61.822 62.300 0.060 0.000 0.899 322 V CB 0.578 32.436 31.823 0.059 0.000 1.006 322 V HN 0.461 nan 8.190 nan 0.000 0.470 323 V N 3.943 123.909 119.914 0.087 0.000 2.667 323 V HA 0.794 4.914 4.120 0.000 0.000 0.308 323 V C -0.427 175.723 176.094 0.093 0.000 1.048 323 V CA -0.675 61.683 62.300 0.095 0.000 0.928 323 V CB 1.967 33.824 31.823 0.056 0.000 1.004 323 V HN 0.406 nan 8.190 nan 0.000 0.444 324 V N 3.728 123.687 119.914 0.075 0.000 2.350 324 V HA 0.456 4.577 4.120 0.000 0.000 0.285 324 V C -0.191 175.906 176.094 0.005 0.000 1.014 324 V CA -0.285 62.028 62.300 0.022 0.000 0.831 324 V CB 0.719 32.519 31.823 -0.039 0.000 1.000 324 V HN 1.067 nan 8.190 nan 0.000 0.433 325 D N 4.085 124.483 120.400 -0.002 0.000 2.686 325 D HA -0.211 4.429 4.640 0.000 0.000 0.235 325 D C 0.969 177.270 176.300 0.001 0.000 1.160 325 D CA 1.432 55.427 54.000 -0.009 0.000 0.645 325 D CB -0.663 40.126 40.800 -0.019 0.000 1.039 325 D HN 1.025 nan 8.370 nan 0.000 0.423 326 E N -2.712 117.495 120.200 0.011 0.000 3.916 326 E HA -0.293 4.057 4.350 0.000 0.000 0.331 326 E C 0.511 177.124 176.600 0.022 0.000 0.729 326 E CA 1.398 57.807 56.400 0.015 0.000 1.222 326 E CB -0.597 29.106 29.700 0.005 0.000 1.633 326 E HN 0.518 nan 8.360 nan 0.000 0.437 327 K N 1.601 122.018 120.400 0.028 0.000 2.211 327 K HA 0.304 4.624 4.320 0.000 0.000 0.275 327 K C -2.738 173.904 176.600 0.070 0.000 1.024 327 K CA -2.179 54.132 56.287 0.040 0.000 0.887 327 K CB 1.004 33.522 32.500 0.031 0.000 1.084 327 K HN -0.293 nan 8.250 nan 0.000 0.463 328 P HA -0.074 nan 4.420 nan 0.000 0.261 328 P C -0.841 176.565 177.300 0.175 0.000 1.183 328 P CA 0.108 63.266 63.100 0.095 0.000 0.761 328 P CB 0.240 31.975 31.700 0.058 0.000 0.785 329 F N 5.193 125.145 119.950 0.004 0.000 2.479 329 F HA 0.317 4.845 4.527 0.000 0.000 0.280 329 F C -0.158 175.641 175.800 -0.002 0.000 0.982 329 F CA 0.751 58.755 58.000 0.006 0.000 1.276 329 F CB -0.106 38.901 39.000 0.011 0.000 1.137 329 F HN 0.032 nan 8.300 nan 0.000 0.660 330 L N 1.502 122.553 121.223 -0.288 0.000 2.342 330 L HA 0.521 4.861 4.340 0.000 0.000 0.271 330 L C -0.834 175.910 176.870 -0.210 0.000 1.008 330 L CA -0.711 53.904 54.840 -0.373 0.000 0.818 330 L CB 1.898 43.669 42.059 -0.481 0.000 1.296 330 L HN 0.093 nan 8.230 nan 0.000 0.427 331 Q N 1.500 121.167 119.800 -0.223 0.000 2.323 331 Q HA 0.473 4.813 4.340 0.000 0.000 0.271 331 Q C -1.758 174.041 176.000 -0.336 0.000 1.048 331 Q CA -0.529 55.124 55.803 -0.250 0.000 0.792 331 Q CB 2.598 31.254 28.738 -0.136 0.000 1.280 331 Q HN 0.771 nan 8.270 nan 0.000 0.441 332 C N 3.392 122.341 119.300 -0.585 0.000 2.379 332 C HA 0.876 5.336 4.460 0.000 0.000 0.323 332 C C -0.371 174.341 174.990 -0.463 0.000 1.262 332 C CA 0.034 58.717 59.018 -0.559 0.000 1.581 332 C CB 0.549 27.769 27.740 -0.866 0.000 2.221 332 C HN 0.866 nan 8.230 nan 0.000 0.497 333 T N 3.490 117.884 114.554 -0.267 0.000 2.876 333 T HA 0.673 5.023 4.350 0.000 0.000 0.289 333 T C -0.904 173.692 174.700 -0.174 0.000 1.014 333 T CA -0.658 61.282 62.100 -0.267 0.000 0.986 333 T CB 1.409 70.240 68.868 -0.062 0.000 1.021 333 T HN 0.970 nan 8.240 nan 0.000 0.458 334 R N 1.702 122.067 120.500 -0.226 0.000 2.533 334 R HA 0.545 4.885 4.340 0.000 0.000 0.288 334 R C -0.962 175.285 176.300 -0.088 0.000 1.039 334 R CA -0.468 55.569 56.100 -0.106 0.000 0.909 334 R CB 2.104 32.358 30.300 -0.077 0.000 1.195 334 R HN 0.733 nan 8.270 nan 0.000 0.438 335 S N 4.313 120.015 115.700 0.003 0.000 2.528 335 S HA 0.497 4.967 4.470 0.000 0.000 0.277 335 S C -0.332 174.266 174.600 -0.002 0.000 1.297 335 S CA -0.129 58.091 58.200 0.033 0.000 1.052 335 S CB 0.200 63.435 63.200 0.059 0.000 0.917 335 S HN 0.434 nan 8.310 nan 0.000 0.492 336 I N 3.024 123.582 120.570 -0.019 0.000 2.644 336 I HA 0.280 4.450 4.170 0.000 0.000 0.291 336 I C -0.119 175.965 176.117 -0.055 0.000 1.180 336 I CA -0.573 60.703 61.300 -0.039 0.000 1.040 336 I CB 2.133 40.090 38.000 -0.073 0.000 1.255 336 I HN 0.544 nan 8.210 nan 0.000 0.422 337 E N 2.927 123.101 120.200 -0.043 0.000 2.390 337 E HA 0.210 4.560 4.350 0.000 0.000 0.261 337 E C -0.411 176.121 176.600 -0.112 0.000 1.076 337 E CA -0.010 56.358 56.400 -0.054 0.000 0.905 337 E CB 1.295 30.982 29.700 -0.022 0.000 0.984 337 E HN 0.591 nan 8.360 nan 0.000 0.427 338 T N 0.936 115.405 114.554 -0.141 0.000 2.880 338 T HA 0.530 4.880 4.350 0.000 0.000 0.279 338 T C 0.823 175.476 174.700 -0.079 0.000 0.990 338 T CA 0.575 62.536 62.100 -0.232 0.000 0.938 338 T CB 0.779 69.462 68.868 -0.308 0.000 1.206 338 T HN 0.729 nan 8.240 nan 0.000 0.573 339 G N 0.788 109.591 108.800 0.004 0.000 2.234 339 G HA2 -0.141 3.819 3.960 0.000 0.000 0.235 339 G HA3 -0.141 3.819 3.960 0.000 0.000 0.235 339 G C 0.059 175.045 174.900 0.143 0.000 0.997 339 G CA 0.542 45.687 45.100 0.074 0.000 0.623 339 G HN 0.852 nan 8.290 nan 0.000 0.514 340 K N -0.188 120.344 120.400 0.220 0.000 2.625 340 K HA 0.530 4.851 4.320 0.000 0.000 0.284 340 K C 0.045 176.810 176.600 0.274 0.000 0.984 340 K CA -0.163 56.239 56.287 0.192 0.000 0.865 340 K CB 1.163 33.726 32.500 0.105 0.000 1.468 340 K HN 0.418 nan 8.250 nan 0.000 0.407 341 T N -0.380 114.301 114.554 0.213 0.000 2.928 341 T HA 0.228 4.578 4.350 0.000 0.000 0.305 341 T C -0.305 174.480 174.700 0.142 0.000 1.035 341 T CA -0.153 62.068 62.100 0.201 0.000 1.145 341 T CB -0.163 68.810 68.868 0.176 0.000 0.963 341 T HN 0.535 nan 8.240 nan 0.000 0.545 342 N N 1.990 120.725 118.700 0.057 0.000 2.577 342 N HA 0.287 5.027 4.740 0.000 0.000 0.275 342 N C -1.556 173.980 175.510 0.043 0.000 1.091 342 N CA -0.629 52.471 53.050 0.083 0.000 0.843 342 N CB 0.963 39.477 38.487 0.044 0.000 1.295 342 N HN 0.586 nan 8.380 nan 0.000 0.530 343 Y N 1.477 121.850 120.300 0.122 0.000 2.465 343 Y HA 0.234 4.784 4.550 0.000 0.000 0.331 343 Y C 0.379 176.329 175.900 0.083 0.000 1.102 343 Y CA 0.075 58.249 58.100 0.122 0.000 1.358 343 Y CB 0.499 39.016 38.460 0.095 0.000 1.213 343 Y HN 0.386 nan 8.280 nan 0.000 0.525 344 N N 1.716 120.527 118.700 0.185 0.000 2.572 344 N HA 0.098 4.838 4.740 0.000 0.000 0.287 344 N C -1.223 174.355 175.510 0.113 0.000 1.136 344 N CA -0.487 52.637 53.050 0.124 0.000 0.900 344 N CB 1.797 40.323 38.487 0.065 0.000 1.484 344 N HN 0.598 nan 8.380 nan 0.000 0.526 345 T N -0.958 113.669 114.554 0.122 0.000 2.869 345 T HA 0.400 4.750 4.350 0.000 0.000 0.295 345 T C 0.254 175.023 174.700 0.115 0.000 0.987 345 T CA -0.319 61.847 62.100 0.110 0.000 1.109 345 T CB 0.260 69.201 68.868 0.122 0.000 0.932 345 T HN 0.401 nan 8.240 nan 0.000 0.518 346 C N 4.491 123.865 119.300 0.123 0.000 2.362 346 C HA 0.454 4.915 4.460 0.000 0.000 0.309 346 C C -0.601 174.521 174.990 0.219 0.000 1.110 346 C CA -1.165 57.947 59.018 0.157 0.000 1.485 346 C CB -1.660 26.183 27.740 0.172 0.000 1.949 346 C HN 0.948 nan 8.230 nan 0.000 0.419 347 Y N 2.050 122.401 120.300 0.086 0.000 2.342 347 Y HA 0.696 5.246 4.550 0.000 0.000 0.334 347 Y C 0.340 176.296 175.900 0.092 0.000 1.067 347 Y CA 0.387 58.551 58.100 0.107 0.000 1.128 347 Y CB 1.323 39.849 38.460 0.109 0.000 1.200 347 Y HN 0.603 nan 8.280 nan 0.000 0.464 348 T N 3.877 118.185 114.554 -0.410 0.000 2.843 348 T HA 0.881 5.231 4.350 0.000 0.000 0.302 348 T C -1.883 172.581 174.700 -0.393 0.000 1.232 348 T CA -0.108 61.850 62.100 -0.237 0.000 1.009 348 T CB 1.071 69.832 68.868 -0.179 0.000 1.254 348 T HN 1.056 nan 8.240 nan 0.000 0.504 349 A N 0.608 123.343 122.820 -0.141 0.000 2.599 349 A HA 0.909 5.229 4.320 0.000 0.000 0.294 349 A C -0.364 177.141 177.584 -0.131 0.000 1.055 349 A CA -0.035 51.910 52.037 -0.153 0.000 0.683 349 A CB 1.187 20.248 19.000 0.101 0.000 1.278 349 A HN 1.584 nan 8.150 nan 0.000 0.412 350 G N -1.061 107.579 108.800 -0.267 0.000 2.451 350 G HA2 0.709 4.669 3.960 0.000 0.000 0.292 350 G HA3 0.709 4.669 3.960 0.000 0.000 0.292 350 G C -0.938 174.111 174.900 0.249 0.000 1.427 350 G CA 0.285 45.407 45.100 0.037 0.000 0.792 350 G HN 2.113 nan 8.290 nan 0.000 0.498 351 V N -2.241 117.972 119.914 0.499 0.000 2.630 351 V HA 0.891 5.011 4.120 0.000 0.000 0.305 351 V C 0.493 176.815 176.094 0.381 0.000 1.046 351 V CA -0.400 62.186 62.300 0.477 0.000 0.934 351 V CB 0.445 32.519 31.823 0.419 0.000 1.003 351 V HN 1.949 nan 8.190 nan 0.000 0.451 352 C N 2.781 122.186 119.300 0.174 0.000 3.321 352 C HA 0.760 5.220 4.460 0.000 0.000 0.329 352 C C -0.740 174.282 174.990 0.054 0.000 1.394 352 C CA -1.066 57.931 59.018 -0.034 0.000 1.291 352 C CB 0.702 28.133 27.740 -0.515 0.000 1.606 352 C HN 1.088 nan 8.230 nan 0.000 0.463 353 L N 1.779 123.011 121.223 0.015 0.000 2.289 353 L HA 0.703 5.043 4.340 0.000 0.000 0.285 353 L C -0.361 176.531 176.870 0.037 0.000 1.049 353 L CA -0.272 54.607 54.840 0.064 0.000 0.804 353 L CB 0.928 43.009 42.059 0.037 0.000 1.195 353 L HN 0.602 nan 8.230 nan 0.000 0.428 354 L N 3.084 124.380 121.223 0.122 0.000 2.323 354 L HA 0.603 4.943 4.340 0.000 0.000 0.265 354 L C -0.214 176.690 176.870 0.057 0.000 1.012 354 L CA -1.070 53.785 54.840 0.024 0.000 0.820 354 L CB 2.044 44.020 42.059 -0.137 0.000 1.334 354 L HN 0.474 nan 8.230 nan 0.000 0.427 355 K N 0.838 121.238 120.400 -0.001 0.000 2.106 355 K HA 0.637 4.957 4.320 0.000 0.000 0.246 355 K C -0.381 176.211 176.600 -0.014 0.000 0.987 355 K CA -0.669 55.623 56.287 0.007 0.000 0.904 355 K CB 1.751 34.248 32.500 -0.005 0.000 1.071 355 K HN 0.667 nan 8.250 nan 0.000 0.453 356 A N 1.153 123.972 122.820 -0.002 0.000 2.498 356 A HA 0.138 4.458 4.320 0.000 0.000 0.239 356 A C 0.430 178.000 177.584 -0.024 0.000 1.068 356 A CA 0.420 52.447 52.037 -0.015 0.000 0.766 356 A CB -0.176 18.820 19.000 -0.006 0.000 1.003 356 A HN 0.834 nan 8.150 nan 0.000 0.497 357 R N -0.697 119.786 120.500 -0.029 0.000 3.489 357 R HA -0.134 4.206 4.340 0.000 0.000 0.489 357 R C -0.037 176.248 176.300 -0.025 0.000 0.770 357 R CA 1.381 57.473 56.100 -0.013 0.000 1.404 357 R CB -1.507 28.791 30.300 -0.004 0.000 2.091 357 R HN 0.930 nan 8.270 nan 0.000 0.456 358 Q N 1.673 121.441 119.800 -0.053 0.000 2.392 358 Q HA 0.216 4.556 4.340 0.000 0.000 0.262 358 Q C -0.388 175.578 176.000 -0.056 0.000 1.003 358 Q CA 0.594 56.361 55.803 -0.060 0.000 0.888 358 Q CB 0.760 29.447 28.738 -0.085 0.000 1.260 358 Q HN 0.058 nan 8.270 nan 0.000 0.435 359 K N 2.396 122.774 120.400 -0.037 0.000 2.244 359 K HA 0.512 4.832 4.320 0.000 0.000 0.260 359 K C -0.713 175.899 176.600 0.019 0.000 0.951 359 K CA -0.383 55.898 56.287 -0.010 0.000 0.826 359 K CB 1.337 33.816 32.500 -0.034 0.000 1.108 359 K HN 0.436 nan 8.250 nan 0.000 0.433 360 I N 1.857 122.468 120.570 0.068 0.000 2.460 360 I HA 0.614 4.784 4.170 0.000 0.000 0.298 360 I C -0.331 175.939 176.117 0.255 0.000 0.989 360 I CA -0.791 60.600 61.300 0.151 0.000 1.173 360 I CB 1.917 40.026 38.000 0.181 0.000 1.338 360 I HN 0.615 nan 8.210 nan 0.000 0.456 361 A N 4.773 127.690 122.820 0.161 0.000 2.539 361 A HA 0.769 5.089 4.320 0.000 0.000 0.296 361 A C -1.183 176.280 177.584 -0.201 0.000 1.073 361 A CA -0.562 51.501 52.037 0.043 0.000 0.700 361 A CB 1.815 20.849 19.000 0.057 0.000 1.296 361 A HN 0.388 nan 8.150 nan 0.000 0.405 362 V N 2.138 121.811 119.914 -0.401 0.000 2.364 362 V HA 0.401 4.521 4.120 0.000 0.000 0.272 362 V C 0.217 176.217 176.094 -0.157 0.000 1.036 362 V CA -0.244 61.825 62.300 -0.385 0.000 0.880 362 V CB 0.992 32.453 31.823 -0.603 0.000 0.991 362 V HN 0.781 nan 8.190 nan 0.000 0.460 363 K N 6.157 126.529 120.400 -0.047 0.000 2.449 363 K HA 0.477 4.797 4.320 0.000 0.000 0.257 363 K C -0.452 176.177 176.600 0.050 0.000 0.989 363 K CA -0.773 55.515 56.287 0.001 0.000 0.916 363 K CB 0.843 33.356 32.500 0.022 0.000 1.136 363 K HN 0.487 nan 8.250 nan 0.000 0.439 364 M N 3.972 123.582 119.600 0.017 0.000 2.238 364 M HA 0.040 4.520 4.480 0.000 0.000 0.347 364 M C 0.479 176.810 176.300 0.051 0.000 1.173 364 M CA -0.428 54.893 55.300 0.036 0.000 1.147 364 M CB 0.365 32.948 32.600 -0.027 0.000 1.547 364 M HN 0.428 nan 8.290 nan 0.000 0.455 365 V N 0.900 120.844 119.914 0.050 0.000 2.763 365 V HA 0.033 4.154 4.120 0.000 0.000 0.306 365 V C 0.732 176.878 176.094 0.086 0.000 1.059 365 V CA -0.399 61.947 62.300 0.077 0.000 1.138 365 V CB 0.042 31.918 31.823 0.090 0.000 0.940 365 V HN 0.819 nan 8.190 nan 0.000 0.489 366 H N 4.220 123.303 119.070 0.022 0.000 3.205 366 H HA 0.593 5.149 4.556 0.000 0.000 0.262 366 H C 0.058 175.399 175.328 0.021 0.000 1.333 366 H CA 0.632 56.687 56.048 0.013 0.000 1.499 366 H CB 0.229 29.997 29.762 0.010 0.000 1.609 366 H HN 1.102 nan 8.280 nan 0.000 0.498 367 A N 3.688 126.405 122.820 -0.171 0.000 2.564 367 A HA 0.177 4.497 4.320 0.000 0.000 0.288 367 A C -0.491 176.994 177.584 -0.165 0.000 1.164 367 A CA -0.858 51.109 52.037 -0.117 0.000 0.712 367 A CB 1.281 20.267 19.000 -0.023 0.000 1.303 367 A HN 0.566 nan 8.150 nan 0.000 0.418 368 D N 1.120 121.469 120.400 -0.085 0.000 2.688 368 D HA 0.371 5.011 4.640 0.000 0.000 0.228 368 D C -0.575 175.658 176.300 -0.113 0.000 1.116 368 D CA 0.417 54.376 54.000 -0.069 0.000 1.023 368 D CB -0.789 40.035 40.800 0.041 0.000 1.100 368 D HN 0.364 nan 8.370 nan 0.000 0.487 369 I N 0.670 121.156 120.570 -0.140 0.000 2.493 369 I HA 0.234 4.404 4.170 0.000 0.000 0.298 369 I C 0.220 176.226 176.117 -0.185 0.000 0.998 369 I CA -0.714 60.480 61.300 -0.176 0.000 1.137 369 I CB 1.951 39.855 38.000 -0.161 0.000 1.310 369 I HN -0.085 nan 8.210 nan 0.000 0.445 370 S N 6.309 121.844 115.700 -0.276 0.000 2.451 370 S HA 0.623 5.093 4.470 0.000 0.000 0.301 370 S C -0.380 174.026 174.600 -0.324 0.000 1.116 370 S CA -0.502 57.471 58.200 -0.377 0.000 1.093 370 S CB 1.162 63.891 63.200 -0.785 0.000 1.017 370 S HN 0.316 nan 8.310 nan 0.000 0.482 371 I N 3.113 123.624 120.570 -0.098 0.000 2.406 371 I HA 0.289 4.459 4.170 0.000 0.000 0.290 371 I C -0.207 176.030 176.117 0.200 0.000 0.999 371 I CA -0.744 60.570 61.300 0.024 0.000 1.124 371 I CB 1.490 39.449 38.000 -0.069 0.000 1.289 371 I HN 0.454 nan 8.210 nan 0.000 0.441 372 N N 7.395 126.276 118.700 0.301 0.000 2.402 372 N HA 0.149 4.889 4.740 0.000 0.000 0.252 372 N C 0.194 175.753 175.510 0.080 0.000 1.118 372 N CA -0.113 53.053 53.050 0.193 0.000 0.945 372 N CB 0.650 39.256 38.487 0.199 0.000 1.147 372 N HN 0.455 nan 8.380 nan 0.000 0.495 373 M N 1.547 121.159 119.600 0.019 0.000 2.752 373 M HA 0.025 4.505 4.480 0.000 0.000 0.216 373 M C 0.650 176.948 176.300 -0.004 0.000 1.261 373 M CA 0.037 55.313 55.300 -0.039 0.000 1.020 373 M CB -1.868 30.666 32.600 -0.111 0.000 1.686 373 M HN 0.494 nan 8.290 nan 0.000 0.447 374 S N 0.610 116.330 115.700 0.033 0.000 2.568 374 S HA 0.015 4.485 4.470 0.000 0.000 0.282 374 S C 1.473 176.090 174.600 0.029 0.000 1.338 374 S CA 0.048 58.264 58.200 0.028 0.000 1.045 374 S CB 1.116 64.355 63.200 0.065 0.000 0.873 374 S HN 0.552 nan 8.310 nan 0.000 0.516 375 K N 1.735 122.075 120.400 -0.099 0.000 2.113 375 K HA -0.176 4.144 4.320 0.000 0.000 0.208 375 K C 1.181 177.730 176.600 -0.085 0.000 1.047 375 K CA 1.807 57.976 56.287 -0.196 0.000 0.928 375 K CB -0.232 31.944 32.500 -0.540 0.000 0.716 375 K HN 0.783 nan 8.250 nan 0.000 0.446 376 H N -1.864 117.351 119.070 0.242 0.000 2.595 376 H HA 0.054 4.610 4.556 0.000 0.000 0.265 376 H C 1.782 177.352 175.328 0.403 0.000 0.953 376 H CA 1.423 57.645 56.048 0.291 0.000 1.197 376 H CB 0.652 30.521 29.762 0.177 0.000 1.438 376 H HN 0.381 nan 8.280 nan 0.000 0.531 377 T N -2.480 112.304 114.554 0.384 0.000 2.990 377 T HA 0.122 4.472 4.350 0.000 0.000 0.250 377 T C 0.768 175.541 174.700 0.121 0.000 1.041 377 T CA 0.008 62.275 62.100 0.278 0.000 1.010 377 T CB 0.249 69.236 68.868 0.198 0.000 1.003 377 T HN -0.058 nan 8.240 nan 0.000 0.499 378 T N 3.067 117.726 114.554 0.174 0.000 2.847 378 T HA 0.677 5.028 4.350 0.000 0.000 0.291 378 T C -1.391 173.517 174.700 0.346 0.000 0.998 378 T CA -0.684 61.469 62.100 0.089 0.000 0.967 378 T CB 0.829 69.740 68.868 0.072 0.000 0.954 378 T HN 0.448 nan 8.240 nan 0.000 0.441 379 F N 1.314 121.443 119.950 0.299 0.000 2.741 379 F HA 0.885 5.412 4.527 0.000 0.000 0.313 379 F C -2.259 173.479 175.800 -0.103 0.000 1.153 379 F CA -1.999 56.045 58.000 0.074 0.000 0.931 379 F CB 1.330 40.283 39.000 -0.078 0.000 1.335 379 F HN 0.401 nan 8.300 nan 0.000 0.460 380 F N 1.105 120.812 119.950 -0.405 0.000 2.881 380 F HA 0.745 5.272 4.527 0.000 0.000 0.348 380 F C -0.815 174.502 175.800 -0.805 0.000 1.240 380 F CA -0.944 56.633 58.000 -0.706 0.000 1.130 380 F CB 1.447 39.704 39.000 -1.238 0.000 1.417 380 F HN 1.050 nan 8.300 nan 0.000 0.585 381 G N 2.373 110.533 108.800 -1.067 0.000 2.766 381 G HA2 0.971 4.931 3.960 0.000 0.000 0.288 381 G HA3 0.971 4.931 3.960 0.000 0.000 0.288 381 G C -2.114 172.162 174.900 -1.040 0.000 1.408 381 G CA -0.457 43.913 45.100 -1.215 0.000 0.852 381 G HN 1.308 nan 8.290 nan 0.000 0.487 382 A N -0.753 121.712 122.820 -0.592 0.000 2.604 382 A HA 0.757 5.077 4.320 0.000 0.000 0.295 382 A C -1.570 176.098 177.584 0.140 0.000 1.067 382 A CA -0.519 51.415 52.037 -0.172 0.000 0.683 382 A CB 1.176 20.046 19.000 -0.216 0.000 1.281 382 A HN 0.793 nan 8.150 nan 0.000 0.407 383 I N 1.229 122.048 120.570 0.416 0.000 2.468 383 I HA 0.400 4.570 4.170 0.000 0.000 0.285 383 I C 0.299 176.606 176.117 0.317 0.000 1.039 383 I CA -0.434 61.101 61.300 0.392 0.000 1.074 383 I CB 1.877 40.086 38.000 0.347 0.000 1.228 383 I HN 0.746 nan 8.210 nan 0.000 0.436 384 R N 5.924 126.533 120.500 0.181 0.000 2.357 384 R HA 0.245 4.585 4.340 0.000 0.000 0.330 384 R C 0.498 176.692 176.300 -0.177 0.000 1.102 384 R CA -0.065 55.807 56.100 -0.379 0.000 0.974 384 R CB 0.439 30.438 30.300 -0.501 0.000 1.002 384 R HN 0.753 nan 8.270 nan 0.000 0.463 385 L N 3.063 124.194 121.223 -0.152 0.000 2.240 385 L HA 0.159 4.499 4.340 0.000 0.000 0.211 385 L C 1.301 178.120 176.870 -0.086 0.000 1.106 385 L CA 1.052 55.855 54.840 -0.061 0.000 0.793 385 L CB -0.040 42.013 42.059 -0.011 0.000 0.927 385 L HN 0.919 nan 8.230 nan 0.000 0.446 386 G N -1.645 107.069 108.800 -0.143 0.000 2.360 386 G HA2 0.063 4.023 3.960 0.000 0.000 0.276 386 G HA3 0.063 4.023 3.960 0.000 0.000 0.276 386 G C -1.430 173.398 174.900 -0.121 0.000 1.256 386 G CA -0.838 44.196 45.100 -0.111 0.000 0.890 386 G HN -0.185 nan 8.290 nan 0.000 0.486 387 E N 0.183 120.340 120.200 -0.071 0.000 2.418 387 E HA 0.442 4.792 4.350 0.000 0.000 0.261 387 E C 0.781 177.362 176.600 -0.033 0.000 1.070 387 E CA 0.450 56.822 56.400 -0.048 0.000 0.931 387 E CB 1.076 30.760 29.700 -0.027 0.000 0.954 387 E HN 0.890 nan 8.360 nan 0.000 0.439 388 A N 3.669 126.483 122.820 -0.010 0.000 2.425 388 A HA 0.327 4.647 4.320 0.000 0.000 0.249 388 A C -2.050 175.539 177.584 0.007 0.000 1.084 388 A CA -1.209 50.835 52.037 0.011 0.000 0.781 388 A CB -0.316 18.701 19.000 0.028 0.000 1.019 388 A HN 0.276 nan 8.150 nan 0.000 0.490 389 P HA 0.423 nan 4.420 nan 0.000 0.266 389 P C 0.015 177.321 177.300 0.009 0.000 1.215 389 P CA 1.525 64.631 63.100 0.010 0.000 0.763 389 P CB 0.543 32.252 31.700 0.015 0.000 0.806 390 A N 0.000 122.824 122.820 0.006 0.000 2.254 390 A HA 0.000 4.320 4.320 0.000 0.000 0.244 390 A CA 0.000 52.040 52.037 0.005 0.000 0.836 390 A CB 0.000 19.004 19.000 0.007 0.000 0.831 390 A HN 0.000 nan 8.150 nan 0.000 0.486