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 1gn1_1_H DATA FIRST_RESID 215 DATA SEQUENCE LRGVMINKDV THPRMRRYIK NPRIVLLDSS LEYXXXXXXX XXXXXXXXXX DATA SEQUENCE TRILQMEEEY IHQLCEDIIQ LKPDVVITEK GISDLAQHYL MRANVTAIRR DATA SEQUENCE VRKTDNNRIA RACGARIVSR PEELREDDVG TGAGLLEIKK IGDEYFTFIT DATA SEQUENCE DcKDPKAcTI LL 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 215 L HA 0.000 nan 4.340 nan 0.000 0.249 215 L C 0.000 176.883 176.870 0.022 0.000 1.165 215 L CA 0.000 54.845 54.840 0.008 0.000 0.813 215 L CB 0.000 42.061 42.059 0.004 0.000 0.961 216 R N 2.631 123.146 120.500 0.025 0.000 2.750 216 R HA 1.064 5.404 4.340 0.000 0.000 0.281 216 R C 0.283 176.607 176.300 0.040 0.000 0.972 216 R CA 0.083 56.199 56.100 0.027 0.000 0.912 216 R CB 1.464 31.773 30.300 0.015 0.000 1.187 216 R HN 2.051 nan 8.270 nan 0.000 0.464 217 G N -0.781 108.041 108.800 0.037 0.000 2.366 217 G HA2 0.414 4.374 3.960 0.000 0.000 0.190 217 G HA3 0.414 4.374 3.960 0.000 0.000 0.190 217 G C -1.631 173.285 174.900 0.026 0.000 1.299 217 G CA 0.282 45.406 45.100 0.040 0.000 1.056 217 G HN 1.367 nan 8.290 nan 0.000 0.468 218 V N 0.962 120.889 119.914 0.023 0.000 2.789 218 V HA 0.793 4.913 4.120 0.000 0.000 0.311 218 V C -0.279 175.763 176.094 -0.087 0.000 1.073 218 V CA -0.431 61.853 62.300 -0.026 0.000 0.921 218 V CB 1.870 33.677 31.823 -0.027 0.000 1.009 218 V HN 0.936 nan 8.190 nan 0.000 0.426 219 M N 6.856 126.347 119.600 -0.182 0.000 2.142 219 M HA 0.696 5.176 4.480 0.000 0.000 0.299 219 M C -1.527 174.589 176.300 -0.306 0.000 0.960 219 M CA -0.548 54.498 55.300 -0.422 0.000 0.920 219 M CB 1.350 33.592 32.600 -0.598 0.000 1.541 219 M HN 0.798 nan 8.290 nan 0.000 0.429 220 I N 1.437 121.870 120.570 -0.228 0.000 2.569 220 I HA 0.460 4.630 4.170 0.000 0.000 0.296 220 I C -0.630 175.552 176.117 0.109 0.000 1.028 220 I CA -0.727 60.533 61.300 -0.066 0.000 1.082 220 I CB 2.063 40.047 38.000 -0.027 0.000 1.264 220 I HN 0.809 nan 8.210 nan 0.000 0.429 221 N N 5.456 124.290 118.700 0.224 0.000 2.892 221 N HA 0.101 4.842 4.740 0.000 0.000 0.300 221 N C -0.828 174.765 175.510 0.139 0.000 1.211 221 N CA -0.013 53.262 53.050 0.375 0.000 1.158 221 N CB 0.281 38.970 38.487 0.337 0.000 1.455 221 N HN 0.442 nan 8.380 nan 0.000 0.524 222 K N 1.156 121.626 120.400 0.117 0.000 2.533 222 K HA 0.293 4.613 4.320 0.000 0.000 0.272 222 K C -1.643 174.993 176.600 0.061 0.000 0.985 222 K CA -0.619 55.705 56.287 0.062 0.000 0.876 222 K CB 2.081 34.606 32.500 0.042 0.000 1.452 222 K HN 0.368 nan 8.250 nan 0.000 0.439 223 D N -0.194 120.217 120.400 0.018 0.000 2.559 223 D HA 0.365 5.005 4.640 0.000 0.000 0.250 223 D C -0.644 175.620 176.300 -0.061 0.000 1.135 223 D CA -0.527 53.441 54.000 -0.054 0.000 0.955 223 D CB 1.645 42.330 40.800 -0.191 0.000 1.442 223 D HN 0.239 nan 8.370 nan 0.000 0.471 224 V N -0.029 119.833 119.914 -0.086 0.000 3.178 224 V HA 0.221 4.342 4.120 0.000 0.000 0.306 224 V C 1.547 177.625 176.094 -0.026 0.000 1.107 224 V CA 0.732 63.010 62.300 -0.038 0.000 1.195 224 V CB 0.170 31.975 31.823 -0.030 0.000 0.993 224 V HN 0.803 nan 8.190 nan 0.000 0.493 225 T N -1.441 113.125 114.554 0.019 0.000 2.896 225 T HA -0.058 4.293 4.350 0.000 0.000 0.263 225 T C 0.827 175.560 174.700 0.054 0.000 1.050 225 T CA 1.248 63.367 62.100 0.030 0.000 1.140 225 T CB -0.368 68.530 68.868 0.050 0.000 0.877 225 T HN 0.917 nan 8.240 nan 0.000 0.457 226 H N 1.810 120.871 119.070 -0.014 0.000 2.466 226 H HA 0.378 4.934 4.556 0.000 0.000 0.338 226 H C -2.298 173.016 175.328 -0.025 0.000 1.091 226 H CA -2.554 53.493 56.048 -0.002 0.000 1.207 226 H CB 2.399 32.177 29.762 0.028 0.000 1.466 226 H HN -0.098 nan 8.280 nan 0.000 0.493 227 P HA -0.071 nan 4.420 nan 0.000 0.220 227 P C 1.428 178.811 177.300 0.138 0.000 1.148 227 P CA 0.853 64.023 63.100 0.116 0.000 0.803 227 P CB 0.480 32.220 31.700 0.067 0.000 0.782 228 R N -1.072 119.574 120.500 0.243 0.000 2.115 228 R HA 0.102 4.442 4.340 0.000 0.000 0.226 228 R C 1.172 177.453 176.300 -0.032 0.000 1.100 228 R CA 0.507 56.629 56.100 0.037 0.000 0.980 228 R CB -0.860 29.386 30.300 -0.091 0.000 0.875 228 R HN 0.352 nan 8.270 nan 0.000 0.445 229 M N 1.664 121.239 119.600 -0.042 0.000 2.246 229 M HA -0.032 4.448 4.480 0.000 0.000 0.327 229 M C 0.248 176.546 176.300 -0.003 0.000 1.090 229 M CA 0.760 56.039 55.300 -0.036 0.000 1.087 229 M CB 0.207 32.802 32.600 -0.009 0.000 1.587 229 M HN -0.133 nan 8.290 nan 0.000 0.444 230 R N 2.581 123.083 120.500 0.004 0.000 2.446 230 R HA 0.023 4.363 4.340 0.000 0.000 0.314 230 R C 0.590 176.919 176.300 0.050 0.000 1.003 230 R CA 0.129 56.250 56.100 0.035 0.000 1.018 230 R CB 0.198 30.522 30.300 0.041 0.000 0.945 230 R HN 0.639 nan 8.270 nan 0.000 0.419 231 R N 1.655 122.201 120.500 0.076 0.000 2.276 231 R HA -0.005 4.336 4.340 0.000 0.000 0.196 231 R C -0.212 176.181 176.300 0.154 0.000 0.961 231 R CA 0.570 56.726 56.100 0.093 0.000 1.024 231 R CB 0.301 30.658 30.300 0.094 0.000 0.940 231 R HN 0.485 nan 8.270 nan 0.000 0.480 232 Y N 0.554 120.874 120.300 0.032 0.000 2.346 232 Y HA 0.466 5.016 4.550 -0.001 0.000 0.332 232 Y C -1.167 174.747 175.900 0.025 0.000 0.985 232 Y CA -1.046 57.075 58.100 0.035 0.000 1.112 232 Y CB 1.061 39.539 38.460 0.030 0.000 1.170 232 Y HN -0.186 nan 8.280 nan 0.000 0.447 233 I N 5.783 126.231 120.570 -0.202 0.000 2.586 233 I HA 0.463 4.634 4.170 0.000 0.000 0.288 233 I C -0.742 175.272 176.117 -0.173 0.000 1.147 233 I CA -0.870 60.382 61.300 -0.079 0.000 1.047 233 I CB 1.680 39.658 38.000 -0.037 0.000 1.244 233 I HN 0.623 nan 8.210 nan 0.000 0.429 234 K N 3.013 123.382 120.400 -0.051 0.000 2.130 234 K HA 0.507 4.827 4.320 0.000 0.000 0.268 234 K C 0.259 176.848 176.600 -0.019 0.000 0.983 234 K CA -0.550 55.712 56.287 -0.041 0.000 0.893 234 K CB 0.340 32.872 32.500 0.054 0.000 1.066 234 K HN 0.727 nan 8.250 nan 0.000 0.450 235 N N 0.793 119.478 118.700 -0.025 0.000 2.642 235 N HA -0.106 4.634 4.740 0.000 0.000 0.269 235 N C -2.808 172.693 175.510 -0.015 0.000 1.073 235 N CA 0.839 53.880 53.050 -0.014 0.000 0.748 235 N CB -1.138 37.348 38.487 -0.002 0.000 0.894 235 N HN 0.642 nan 8.380 nan 0.000 0.548 236 P HA 0.237 nan 4.420 nan 0.000 0.288 236 P C -0.425 176.866 177.300 -0.014 0.000 1.267 236 P CA -0.301 62.786 63.100 -0.021 0.000 0.815 236 P CB 0.913 32.595 31.700 -0.030 0.000 0.989 237 R N 2.977 123.470 120.500 -0.011 0.000 2.296 237 R HA 0.366 4.706 4.340 0.000 0.000 0.327 237 R C -0.019 176.275 176.300 -0.010 0.000 1.137 237 R CA -0.400 55.694 56.100 -0.010 0.000 1.020 237 R CB -0.213 30.081 30.300 -0.009 0.000 1.110 237 R HN 0.515 nan 8.270 nan 0.000 0.499 238 I N 2.867 123.432 120.570 -0.009 0.000 2.428 238 I HA 0.181 4.352 4.170 0.000 0.000 0.289 238 I C 0.025 176.138 176.117 -0.007 0.000 1.019 238 I CA -0.622 60.673 61.300 -0.008 0.000 1.351 238 I CB 1.625 39.620 38.000 -0.008 0.000 1.412 238 I HN 0.127 nan 8.210 nan 0.000 0.513 239 V N 7.233 127.143 119.914 -0.006 0.000 2.443 239 V HA 0.312 4.432 4.120 0.000 0.000 0.293 239 V C -0.362 175.730 176.094 -0.004 0.000 1.021 239 V CA -0.621 61.676 62.300 -0.006 0.000 0.848 239 V CB 1.666 33.485 31.823 -0.007 0.000 0.998 239 V HN 0.338 nan 8.190 nan 0.000 0.424 240 L N 6.362 127.583 121.223 -0.004 0.000 2.307 240 L HA 0.635 4.975 4.340 0.000 0.000 0.282 240 L C -0.130 176.739 176.870 -0.002 0.000 1.051 240 L CA 0.032 54.870 54.840 -0.002 0.000 0.804 240 L CB 1.232 43.289 42.059 -0.003 0.000 1.197 240 L HN 0.443 nan 8.230 nan 0.000 0.431 241 L N 2.033 123.257 121.223 0.001 0.000 2.350 241 L HA 0.502 4.842 4.340 0.000 0.000 0.260 241 L C -0.220 176.652 176.870 0.004 0.000 1.015 241 L CA -0.608 54.233 54.840 0.002 0.000 0.821 241 L CB 2.342 44.404 42.059 0.003 0.000 1.370 241 L HN 0.636 nan 8.230 nan 0.000 0.416 242 D N -1.992 118.411 120.400 0.004 0.000 2.520 242 D HA 0.053 4.694 4.640 0.000 0.000 0.223 242 D C 0.327 176.632 176.300 0.008 0.000 1.186 242 D CA -0.056 53.947 54.000 0.005 0.000 0.821 242 D CB 0.493 41.295 40.800 0.003 0.000 1.072 242 D HN 0.363 nan 8.370 nan 0.000 0.518 243 S N -1.035 114.671 115.700 0.010 0.000 2.722 243 S HA 0.628 5.098 4.470 0.000 0.000 0.292 243 S C 0.056 174.669 174.600 0.020 0.000 1.135 243 S CA -0.731 57.478 58.200 0.015 0.000 1.003 243 S CB 1.627 64.837 63.200 0.017 0.000 1.067 243 S HN 0.018 nan 8.310 nan 0.000 0.546 244 S N -0.022 115.695 115.700 0.027 0.000 2.554 244 S HA 0.455 4.925 4.470 0.000 0.000 0.278 244 S C -0.364 174.267 174.600 0.051 0.000 1.242 244 S CA -0.828 57.392 58.200 0.034 0.000 1.051 244 S CB -0.235 62.985 63.200 0.033 0.000 0.986 244 S HN 0.622 nan 8.310 nan 0.000 0.502 245 L N 4.400 125.652 121.223 0.049 0.000 2.449 245 L HA 0.456 4.796 4.340 0.000 0.000 0.255 245 L C 0.130 177.051 176.870 0.086 0.000 1.167 245 L CA 0.060 54.937 54.840 0.061 0.000 1.090 245 L CB -0.239 41.844 42.059 0.040 0.000 1.385 245 L HN 0.738 nan 8.230 nan 0.000 0.411 246 E N -0.650 119.630 120.200 0.133 0.000 2.435 246 E HA 0.258 4.608 4.350 0.000 0.000 0.272 246 E C -1.347 175.404 176.600 0.250 0.000 1.031 246 E CA -0.856 55.643 56.400 0.165 0.000 0.872 246 E CB 1.679 31.442 29.700 0.104 0.000 1.588 246 E HN 0.064 nan 8.360 nan 0.000 0.460 266 R N 2.287 122.775 120.500 -0.019 0.000 4.902 266 R HA 0.593 4.933 4.340 0.000 0.000 0.201 266 R C 1.471 177.752 176.300 -0.032 0.000 2.020 266 R CA 0.429 56.516 56.100 -0.022 0.000 1.674 266 R CB -1.918 28.375 30.300 -0.012 0.000 1.349 266 R HN 0.815 nan 8.270 nan 0.000 0.813 267 I N -3.673 116.868 120.570 -0.047 0.000 2.761 267 I HA 0.075 4.246 4.170 0.000 0.000 0.261 267 I C 2.317 178.367 176.117 -0.112 0.000 1.198 267 I CA 1.024 62.280 61.300 -0.074 0.000 1.482 267 I CB -0.021 37.930 38.000 -0.081 0.000 1.100 267 I HN 0.220 nan 8.210 nan 0.000 0.445 268 L N 0.784 121.955 121.223 -0.088 0.000 2.465 268 L HA 0.048 4.388 4.340 0.000 0.000 0.224 268 L C 2.806 179.635 176.870 -0.068 0.000 1.145 268 L CA 2.192 56.975 54.840 -0.094 0.000 0.834 268 L CB -2.252 39.769 42.059 -0.065 0.000 0.944 268 L HN 0.593 nan 8.230 nan 0.000 0.451 269 Q N -1.466 118.308 119.800 -0.044 0.000 2.083 269 Q HA -0.001 4.339 4.340 0.000 0.000 0.198 269 Q C 2.474 178.480 176.000 0.010 0.000 0.969 269 Q CA 3.236 59.034 55.803 -0.008 0.000 0.838 269 Q CB -1.040 27.699 28.738 0.001 0.000 0.900 269 Q HN 1.304 nan 8.270 nan 0.000 0.436 270 M N 0.516 120.105 119.600 -0.019 0.000 2.358 270 M HA -0.052 4.428 4.480 0.000 0.000 0.264 270 M C 1.873 178.196 176.300 0.039 0.000 1.064 270 M CA 2.552 57.867 55.300 0.026 0.000 1.093 270 M CB -0.925 31.664 32.600 -0.019 0.000 1.401 270 M HN 0.803 nan 8.290 nan 0.000 0.440 271 E N 0.315 120.449 120.200 -0.110 0.000 2.014 271 E HA -0.086 4.265 4.350 0.000 0.000 0.190 271 E C 2.348 179.024 176.600 0.127 0.000 0.980 271 E CA 1.541 57.901 56.400 -0.067 0.000 0.807 271 E CB -0.113 29.475 29.700 -0.187 0.000 0.770 271 E HN 0.674 nan 8.360 nan 0.000 0.451 272 E N 1.425 121.667 120.200 0.070 0.000 2.147 272 E HA -0.309 4.041 4.350 0.000 0.000 0.199 272 E C 1.690 178.418 176.600 0.214 0.000 1.005 272 E CA 1.871 58.338 56.400 0.112 0.000 0.810 272 E CB -0.872 28.879 29.700 0.085 0.000 0.736 272 E HN 0.534 nan 8.360 nan 0.000 0.460 273 E N -1.343 118.977 120.200 0.201 0.000 2.017 273 E HA -0.139 4.212 4.350 0.000 0.000 0.193 273 E C 2.135 178.914 176.600 0.299 0.000 0.997 273 E CA 1.338 57.880 56.400 0.237 0.000 0.804 273 E CB -0.338 29.475 29.700 0.188 0.000 0.757 273 E HN 0.720 nan 8.360 nan 0.000 0.448 274 Y N 1.218 121.643 120.300 0.209 0.000 2.274 274 Y HA -0.187 4.363 4.550 0.001 0.000 0.290 274 Y C 1.936 177.939 175.900 0.171 0.000 1.145 274 Y CA 1.082 59.300 58.100 0.196 0.000 1.203 274 Y CB 0.088 38.714 38.460 0.276 0.000 0.984 274 Y HN 0.012 nan 8.280 nan 0.000 0.533 275 I N -0.538 120.218 120.570 0.311 0.000 2.500 275 I HA -0.217 3.953 4.170 0.000 0.000 0.252 275 I C 2.177 178.389 176.117 0.158 0.000 1.142 275 I CA 1.453 62.856 61.300 0.171 0.000 1.451 275 I CB -1.397 36.659 38.000 0.094 0.000 1.093 275 I HN 0.322 nan 8.210 nan 0.000 0.430 276 H N 1.299 120.485 119.070 0.194 0.000 2.293 276 H HA -0.207 4.349 4.556 0.000 0.000 0.300 276 H C 2.211 177.614 175.328 0.125 0.000 1.082 276 H CA 2.067 58.318 56.048 0.339 0.000 1.308 276 H CB 0.023 29.981 29.762 0.327 0.000 1.375 276 H HN 0.085 nan 8.280 nan 0.000 0.495 277 Q N -0.083 119.736 119.800 0.031 0.000 2.135 277 Q HA -0.093 4.248 4.340 0.000 0.000 0.204 277 Q C 2.297 178.191 176.000 -0.177 0.000 0.981 277 Q CA 1.253 56.990 55.803 -0.111 0.000 0.856 277 Q CB -0.633 28.042 28.738 -0.106 0.000 0.902 277 Q HN 0.474 nan 8.270 nan 0.000 0.425 278 L N -0.691 120.398 121.223 -0.223 0.000 2.017 278 L HA -0.186 4.154 4.340 0.000 0.000 0.208 278 L C 2.179 178.991 176.870 -0.097 0.000 1.073 278 L CA 1.748 56.471 54.840 -0.195 0.000 0.745 278 L CB -0.903 41.038 42.059 -0.197 0.000 0.894 278 L HN 0.336 nan 8.230 nan 0.000 0.432 279 C N -0.699 118.573 119.300 -0.047 0.000 2.429 279 C HA -0.098 4.362 4.460 0.000 0.000 0.277 279 C C 2.633 177.574 174.990 -0.080 0.000 1.262 279 C CA 0.378 59.390 59.018 -0.010 0.000 1.733 279 C CB -0.870 26.948 27.740 0.130 0.000 2.010 279 C HN 0.529 nan 8.230 nan 0.000 0.483 280 E N 1.202 121.300 120.200 -0.170 0.000 2.118 280 E HA -0.163 4.187 4.350 0.000 0.000 0.195 280 E C 1.674 178.207 176.600 -0.112 0.000 0.992 280 E CA 1.288 57.577 56.400 -0.185 0.000 0.804 280 E CB -0.579 28.970 29.700 -0.252 0.000 0.741 280 E HN 0.621 nan 8.360 nan 0.000 0.458 281 D N 0.378 120.718 120.400 -0.100 0.000 2.117 281 D HA -0.121 4.520 4.640 0.000 0.000 0.197 281 D C 2.158 178.424 176.300 -0.056 0.000 0.987 281 D CA 0.697 54.653 54.000 -0.074 0.000 0.829 281 D CB -0.187 40.567 40.800 -0.077 0.000 0.961 281 D HN 0.252 nan 8.370 nan 0.000 0.460 282 I N 0.564 121.103 120.570 -0.052 0.000 2.163 282 I HA -0.207 3.963 4.170 0.000 0.000 0.240 282 I C 2.451 178.547 176.117 -0.035 0.000 1.081 282 I CA 0.705 61.983 61.300 -0.036 0.000 1.353 282 I CB -0.270 37.715 38.000 -0.024 0.000 1.054 282 I HN -0.088 nan 8.210 nan 0.000 0.407 283 I N 0.640 121.184 120.570 -0.043 0.000 2.335 283 I HA -0.345 3.825 4.170 0.000 0.000 0.251 283 I C 2.696 178.788 176.117 -0.042 0.000 1.129 283 I CA 1.389 62.663 61.300 -0.043 0.000 1.402 283 I CB -0.330 37.635 38.000 -0.060 0.000 1.069 283 I HN 0.330 nan 8.210 nan 0.000 0.424 284 Q N 0.392 120.164 119.800 -0.046 0.000 2.181 284 Q HA -0.208 4.133 4.340 0.000 0.000 0.205 284 Q C 1.687 177.670 176.000 -0.030 0.000 0.980 284 Q CA 1.432 57.211 55.803 -0.039 0.000 0.862 284 Q CB 0.068 28.781 28.738 -0.041 0.000 0.905 284 Q HN 0.408 nan 8.270 nan 0.000 0.429 285 L N 0.890 122.097 121.223 -0.028 0.000 2.612 285 L HA 0.060 4.400 4.340 0.000 0.000 0.230 285 L C -0.236 176.622 176.870 -0.019 0.000 1.140 285 L CA 0.316 55.143 54.840 -0.021 0.000 0.896 285 L CB 0.197 42.244 42.059 -0.019 0.000 1.065 285 L HN -0.037 nan 8.230 nan 0.000 0.447 286 K N 0.517 120.904 120.400 -0.022 0.000 4.430 286 K HA -0.170 4.150 4.320 0.000 0.000 0.283 286 K C -2.380 174.210 176.600 -0.016 0.000 0.845 286 K CA 0.309 56.585 56.287 -0.020 0.000 0.819 286 K CB -1.474 31.015 32.500 -0.018 0.000 1.735 286 K HN 0.242 nan 8.250 nan 0.000 0.429 287 P HA 0.350 nan 4.420 nan 0.000 0.287 287 P C -0.028 177.265 177.300 -0.011 0.000 1.290 287 P CA -0.509 62.584 63.100 -0.012 0.000 0.889 287 P CB 1.348 33.041 31.700 -0.012 0.000 1.190 288 D N -0.450 119.944 120.400 -0.009 0.000 2.338 288 D HA 0.091 4.732 4.640 0.000 0.000 0.224 288 D C 0.361 176.657 176.300 -0.007 0.000 0.967 288 D CA 1.098 55.093 54.000 -0.008 0.000 0.896 288 D CB 0.524 41.319 40.800 -0.008 0.000 1.028 288 D HN 0.096 nan 8.370 nan 0.000 0.493 289 V N 1.181 121.091 119.914 -0.006 0.000 2.735 289 V HA 0.422 4.542 4.120 0.000 0.000 0.310 289 V C -0.264 175.829 176.094 -0.002 0.000 1.061 289 V CA -0.796 61.502 62.300 -0.003 0.000 0.913 289 V CB 2.962 34.782 31.823 -0.004 0.000 1.005 289 V HN -0.245 nan 8.190 nan 0.000 0.428 290 V N 5.332 125.247 119.914 0.002 0.000 2.482 290 V HA 0.535 4.656 4.120 0.000 0.000 0.295 290 V C -0.523 175.575 176.094 0.006 0.000 1.026 290 V CA -0.244 62.058 62.300 0.003 0.000 0.856 290 V CB 1.633 33.459 31.823 0.005 0.000 1.001 290 V HN 0.679 nan 8.190 nan 0.000 0.424 291 I N 3.674 124.246 120.570 0.004 0.000 2.474 291 I HA 0.662 4.832 4.170 0.000 0.000 0.294 291 I C -0.020 176.101 176.117 0.006 0.000 1.005 291 I CA -0.294 61.010 61.300 0.006 0.000 1.113 291 I CB 2.306 40.308 38.000 0.004 0.000 1.289 291 I HN 0.591 nan 8.210 nan 0.000 0.436 292 T N 2.619 117.178 114.554 0.009 0.000 2.896 292 T HA 0.294 4.644 4.350 0.000 0.000 0.297 292 T C 0.471 175.177 174.700 0.009 0.000 1.108 292 T CA -0.416 61.689 62.100 0.009 0.000 1.004 292 T CB 1.784 70.659 68.868 0.012 0.000 1.159 292 T HN 0.708 nan 8.240 nan 0.000 0.499 293 E N 0.826 121.031 120.200 0.008 0.000 2.216 293 E HA 0.035 4.386 4.350 0.000 0.000 0.192 293 E C 0.897 177.503 176.600 0.010 0.000 0.988 293 E CA 0.499 56.904 56.400 0.008 0.000 0.834 293 E CB 0.281 29.985 29.700 0.006 0.000 0.772 293 E HN 0.243 nan 8.360 nan 0.000 0.479 294 K N 0.136 120.543 120.400 0.012 0.000 2.779 294 K HA 0.326 4.646 4.320 0.000 0.000 0.272 294 K C 0.677 177.286 176.600 0.015 0.000 0.983 294 K CA -0.100 56.195 56.287 0.013 0.000 1.543 294 K CB -0.636 31.873 32.500 0.015 0.000 2.262 294 K HN 0.054 nan 8.250 nan 0.000 0.837 295 G N -0.067 108.744 108.800 0.018 0.000 2.597 295 G HA2 0.696 4.656 3.960 0.000 0.000 0.317 295 G HA3 0.696 4.656 3.960 0.000 0.000 0.317 295 G C -0.927 173.987 174.900 0.024 0.000 1.230 295 G CA -0.622 44.490 45.100 0.019 0.000 0.996 295 G HN 0.256 nan 8.290 nan 0.000 0.490 296 I N 1.314 121.898 120.570 0.024 0.000 2.468 296 I HA 0.220 4.391 4.170 0.000 0.000 0.285 296 I C 0.555 176.687 176.117 0.025 0.000 1.039 296 I CA -0.714 60.603 61.300 0.028 0.000 1.074 296 I CB 2.106 40.124 38.000 0.031 0.000 1.228 296 I HN 0.600 nan 8.210 nan 0.000 0.436 297 S N 2.914 118.629 115.700 0.025 0.000 2.576 297 S HA 0.072 4.542 4.470 0.000 0.000 0.272 297 S C 0.675 175.278 174.600 0.006 0.000 1.352 297 S CA -0.368 57.840 58.200 0.013 0.000 1.021 297 S CB 0.997 64.205 63.200 0.014 0.000 0.887 297 S HN 0.567 nan 8.310 nan 0.000 0.542 298 D N 0.489 120.885 120.400 -0.006 0.000 2.144 298 D HA -0.084 4.557 4.640 0.000 0.000 0.199 298 D C 1.729 178.031 176.300 0.002 0.000 0.984 298 D CA 0.859 54.858 54.000 -0.001 0.000 0.834 298 D CB -0.416 40.367 40.800 -0.028 0.000 0.955 298 D HN 0.463 nan 8.370 nan 0.000 0.465 299 L N 0.993 122.179 121.223 -0.061 0.000 2.017 299 L HA -0.073 4.267 4.340 0.000 0.000 0.208 299 L C 2.164 178.895 176.870 -0.233 0.000 1.073 299 L CA 1.732 56.471 54.840 -0.168 0.000 0.745 299 L CB -0.798 41.118 42.059 -0.239 0.000 0.894 299 L HN -0.024 nan 8.230 nan 0.000 0.432 300 A N -1.151 121.587 122.820 -0.137 0.000 1.877 300 A HA -0.280 4.040 4.320 0.000 0.000 0.216 300 A C 2.195 179.809 177.584 0.050 0.000 1.186 300 A CA 1.880 53.877 52.037 -0.065 0.000 0.620 300 A CB -0.696 18.302 19.000 -0.004 0.000 0.822 300 A HN 0.646 nan 8.150 nan 0.000 0.443 301 Q N -1.820 118.027 119.800 0.078 0.000 2.234 301 Q HA -0.257 4.083 4.340 0.000 0.000 0.206 301 Q C 2.007 178.141 176.000 0.223 0.000 0.980 301 Q CA 1.786 57.673 55.803 0.140 0.000 0.869 301 Q CB -0.246 28.580 28.738 0.148 0.000 0.912 301 Q HN 0.900 nan 8.270 nan 0.000 0.436 302 H N -0.878 118.270 119.070 0.130 0.000 2.372 302 H HA -0.101 4.456 4.556 0.001 0.000 0.301 302 H C 1.297 176.803 175.328 0.297 0.000 1.065 302 H CA 1.353 57.522 56.048 0.202 0.000 1.364 302 H CB 0.091 29.969 29.762 0.193 0.000 1.406 302 H HN 0.204 nan 8.280 nan 0.000 0.521 303 Y N 0.386 120.736 120.300 0.083 0.000 2.163 303 Y HA -0.143 4.407 4.550 0.000 0.000 0.288 303 Y C 2.573 178.455 175.900 -0.030 0.000 1.136 303 Y CA 1.013 59.131 58.100 0.029 0.000 1.147 303 Y CB -0.912 37.607 38.460 0.099 0.000 0.987 303 Y HN 0.179 nan 8.280 nan 0.000 0.509 304 L N -0.891 120.431 121.223 0.166 0.000 2.046 304 L HA -0.274 4.066 4.340 0.000 0.000 0.208 304 L C 2.650 179.520 176.870 -0.001 0.000 1.077 304 L CA 1.421 56.298 54.840 0.062 0.000 0.747 304 L CB -0.577 41.514 42.059 0.054 0.000 0.896 304 L HN 0.241 nan 8.230 nan 0.000 0.432 305 M N -0.131 119.452 119.600 -0.028 0.000 2.159 305 M HA -0.205 4.276 4.480 0.000 0.000 0.263 305 M C 2.342 178.549 176.300 -0.154 0.000 1.063 305 M CA 1.781 57.005 55.300 -0.126 0.000 1.110 305 M CB -0.249 32.208 32.600 -0.238 0.000 1.374 305 M HN 0.193 nan 8.290 nan 0.000 0.411 306 R N -0.398 120.002 120.500 -0.167 0.000 2.235 306 R HA 0.031 4.371 4.340 0.000 0.000 0.213 306 R C 1.547 177.788 176.300 -0.098 0.000 1.059 306 R CA 0.914 56.918 56.100 -0.160 0.000 0.997 306 R CB -0.180 30.004 30.300 -0.194 0.000 0.884 306 R HN 0.379 nan 8.270 nan 0.000 0.462 307 A N 1.262 124.040 122.820 -0.069 0.000 2.370 307 A HA 0.029 4.350 4.320 0.000 0.000 0.238 307 A C 0.307 177.864 177.584 -0.044 0.000 1.289 307 A CA -0.213 51.792 52.037 -0.052 0.000 0.885 307 A CB -0.273 18.703 19.000 -0.041 0.000 0.961 307 A HN 0.407 nan 8.150 nan 0.000 0.499 308 N N -1.254 117.413 118.700 -0.054 0.000 2.735 308 N HA -0.146 4.594 4.740 0.000 0.000 0.248 308 N C -0.873 174.618 175.510 -0.031 0.000 1.083 308 N CA 0.974 53.997 53.050 -0.045 0.000 0.703 308 N CB -1.527 36.940 38.487 -0.034 0.000 1.005 308 N HN 0.196 nan 8.380 nan 0.000 0.550 309 V N 0.833 120.729 119.914 -0.030 0.000 2.384 309 V HA 0.377 4.497 4.120 0.000 0.000 0.287 309 V C 0.739 176.827 176.094 -0.011 0.000 1.020 309 V CA -0.572 61.718 62.300 -0.016 0.000 0.850 309 V CB 1.752 33.570 31.823 -0.009 0.000 0.987 309 V HN 0.220 nan 8.190 nan 0.000 0.436 310 T N 4.751 119.302 114.554 -0.005 0.000 2.869 310 T HA 0.597 4.947 4.350 0.000 0.000 0.295 310 T C 0.157 174.863 174.700 0.009 0.000 0.987 310 T CA -0.015 62.086 62.100 0.001 0.000 1.109 310 T CB 1.134 70.004 68.868 0.004 0.000 0.932 310 T HN 0.923 nan 8.240 nan 0.000 0.518 311 A N 3.889 126.721 122.820 0.018 0.000 2.355 311 A HA 0.805 5.125 4.320 0.000 0.000 0.317 311 A C -0.663 176.933 177.584 0.020 0.000 1.094 311 A CA -0.739 51.311 52.037 0.022 0.000 0.764 311 A CB 0.759 19.779 19.000 0.033 0.000 1.230 311 A HN 0.832 nan 8.150 nan 0.000 0.448 312 I N 2.755 123.335 120.570 0.015 0.000 2.465 312 I HA 0.510 4.680 4.170 0.000 0.000 0.291 312 I C 0.258 176.383 176.117 0.014 0.000 1.014 312 I CA -0.686 60.622 61.300 0.013 0.000 1.093 312 I CB 1.997 40.004 38.000 0.011 0.000 1.267 312 I HN 0.926 nan 8.210 nan 0.000 0.431 313 R N 4.948 125.456 120.500 0.014 0.000 2.902 313 R HA 0.647 4.987 4.340 0.000 0.000 0.258 313 R C -0.396 175.911 176.300 0.013 0.000 1.071 313 R CA -0.790 55.318 56.100 0.014 0.000 1.024 313 R CB 1.042 31.352 30.300 0.016 0.000 1.184 313 R HN 0.466 nan 8.270 nan 0.000 0.492 314 R N -0.459 120.049 120.500 0.013 0.000 3.416 314 R HA -0.103 4.237 4.340 0.000 0.000 0.263 314 R C -0.793 175.514 176.300 0.012 0.000 1.053 314 R CA 0.506 56.613 56.100 0.012 0.000 0.705 314 R CB -2.381 27.927 30.300 0.012 0.000 1.124 314 R HN 0.506 nan 8.270 nan 0.000 0.444 315 V N 1.980 121.901 119.914 0.011 0.000 2.498 315 V HA 0.160 4.280 4.120 0.000 0.000 0.279 315 V C 1.538 177.636 176.094 0.007 0.000 1.048 315 V CA -0.342 61.964 62.300 0.010 0.000 0.967 315 V CB 1.209 33.036 31.823 0.007 0.000 0.988 315 V HN 0.184 nan 8.190 nan 0.000 0.473 316 R N 3.270 123.775 120.500 0.007 0.000 2.585 316 R HA -0.015 4.326 4.340 0.000 0.000 0.275 316 R C 1.491 177.792 176.300 0.002 0.000 1.018 316 R CA -0.062 56.042 56.100 0.005 0.000 1.072 316 R CB 0.495 30.798 30.300 0.005 0.000 0.953 316 R HN 0.655 nan 8.270 nan 0.000 0.419 317 K N 1.521 121.922 120.400 0.002 0.000 2.089 317 K HA -0.236 4.084 4.320 0.000 0.000 0.210 317 K C 1.830 178.429 176.600 -0.002 0.000 1.048 317 K CA 2.401 58.688 56.287 0.000 0.000 0.926 317 K CB -0.086 32.415 32.500 0.001 0.000 0.714 317 K HN 0.807 nan 8.250 nan 0.000 0.448 318 T N -0.761 113.792 114.554 -0.003 0.000 2.674 318 T HA -0.162 4.188 4.350 0.000 0.000 0.265 318 T C 1.532 176.227 174.700 -0.008 0.000 1.039 318 T CA 1.540 63.636 62.100 -0.005 0.000 1.150 318 T CB -0.535 68.329 68.868 -0.006 0.000 0.864 318 T HN 0.177 nan 8.240 nan 0.000 0.427 319 D N 1.460 121.855 120.400 -0.009 0.000 2.123 319 D HA -0.098 4.542 4.640 0.000 0.000 0.196 319 D C 2.209 178.503 176.300 -0.010 0.000 0.992 319 D CA 1.123 55.116 54.000 -0.013 0.000 0.833 319 D CB -0.690 40.103 40.800 -0.012 0.000 0.954 319 D HN 0.348 nan 8.370 nan 0.000 0.455 320 N N 0.835 119.532 118.700 -0.006 0.000 2.205 320 N HA -0.130 4.610 4.740 0.000 0.000 0.186 320 N C 1.325 176.832 175.510 -0.005 0.000 1.015 320 N CA 0.915 53.962 53.050 -0.004 0.000 0.862 320 N CB -0.116 38.370 38.487 -0.002 0.000 0.986 320 N HN 0.113 nan 8.380 nan 0.000 0.429 321 N N 0.453 119.149 118.700 -0.006 0.000 2.135 321 N HA -0.035 4.705 4.740 0.000 0.000 0.186 321 N C 1.618 177.124 175.510 -0.007 0.000 1.027 321 N CA 0.689 53.736 53.050 -0.006 0.000 0.849 321 N CB -0.234 38.250 38.487 -0.005 0.000 1.002 321 N HN 0.338 nan 8.380 nan 0.000 0.425 322 R N 0.847 121.341 120.500 -0.010 0.000 2.103 322 R HA -0.066 4.274 4.340 0.000 0.000 0.242 322 R C 2.276 178.570 176.300 -0.010 0.000 1.142 322 R CA 1.000 57.093 56.100 -0.011 0.000 0.960 322 R CB -0.507 29.783 30.300 -0.017 0.000 0.858 322 R HN 0.284 nan 8.270 nan 0.000 0.439 323 I N 0.590 121.154 120.570 -0.011 0.000 2.226 323 I HA -0.255 3.916 4.170 0.000 0.000 0.245 323 I C 2.687 178.800 176.117 -0.006 0.000 1.100 323 I CA 1.154 62.449 61.300 -0.009 0.000 1.374 323 I CB -0.470 37.525 38.000 -0.009 0.000 1.057 323 I HN 0.186 nan 8.210 nan 0.000 0.413 324 A N 1.150 123.966 122.820 -0.006 0.000 1.883 324 A HA -0.278 4.042 4.320 0.000 0.000 0.217 324 A C 2.696 180.278 177.584 -0.005 0.000 1.186 324 A CA 2.658 54.692 52.037 -0.005 0.000 0.624 324 A CB -1.031 17.966 19.000 -0.004 0.000 0.822 324 A HN 0.417 nan 8.150 nan 0.000 0.444 325 R N -0.805 119.692 120.500 -0.005 0.000 2.092 325 R HA 0.228 4.568 4.340 0.000 0.000 0.231 325 R C 2.532 178.830 176.300 -0.003 0.000 1.119 325 R CA 2.079 58.177 56.100 -0.004 0.000 0.970 325 R CB -1.650 28.647 30.300 -0.004 0.000 0.864 325 R HN 0.913 nan 8.270 nan 0.000 0.440 326 A N 0.417 123.235 122.820 -0.004 0.000 1.898 326 A HA -0.096 4.224 4.320 0.000 0.000 0.216 326 A C 2.564 180.146 177.584 -0.002 0.000 1.181 326 A CA 1.678 53.714 52.037 -0.002 0.000 0.620 326 A CB -0.865 18.134 19.000 -0.001 0.000 0.819 326 A HN 1.137 nan 8.150 nan 0.000 0.442 327 C N -3.161 116.137 119.300 -0.003 0.000 2.906 327 C HA 0.574 5.034 4.460 0.000 0.000 0.274 327 C C 1.702 176.689 174.990 -0.004 0.000 1.257 327 C CA 0.150 59.165 59.018 -0.004 0.000 1.695 327 C CB -0.554 27.182 27.740 -0.006 0.000 1.958 327 C HN 1.706 nan 8.230 nan 0.000 0.619 328 G N 1.064 109.862 108.800 -0.004 0.000 2.160 328 G HA2 0.145 4.105 3.960 0.000 0.000 0.251 328 G HA3 0.145 4.105 3.960 0.000 0.000 0.251 328 G C 0.228 175.125 174.900 -0.005 0.000 1.008 328 G CA 0.425 45.523 45.100 -0.004 0.000 0.724 328 G HN 1.464 nan 8.290 nan 0.000 0.514 329 A N -0.539 122.279 122.820 -0.005 0.000 2.271 329 A HA 0.843 5.163 4.320 0.000 0.000 0.288 329 A C 0.684 178.266 177.584 -0.005 0.000 1.094 329 A CA 0.066 52.100 52.037 -0.005 0.000 0.828 329 A CB 0.637 19.634 19.000 -0.005 0.000 1.091 329 A HN 0.805 nan 8.150 nan 0.000 0.493 330 R N 1.725 122.222 120.500 -0.005 0.000 2.320 330 R HA 0.440 4.780 4.340 0.000 0.000 0.319 330 R C -1.040 175.258 176.300 -0.004 0.000 0.969 330 R CA -0.483 55.614 56.100 -0.004 0.000 0.857 330 R CB 0.198 30.495 30.300 -0.005 0.000 1.160 330 R HN 0.720 nan 8.270 nan 0.000 0.491 331 I N 4.757 125.325 120.570 -0.004 0.000 2.821 331 I HA -0.080 4.090 4.170 0.000 0.000 0.294 331 I C 0.088 176.203 176.117 -0.003 0.000 1.210 331 I CA 0.475 61.773 61.300 -0.003 0.000 1.430 331 I CB 0.384 38.383 38.000 -0.002 0.000 1.356 331 I HN 0.289 nan 8.210 nan 0.000 0.563 332 V N 5.690 125.602 119.914 -0.003 0.000 3.113 332 V HA 0.308 4.428 4.120 0.000 0.000 0.316 332 V C 0.428 176.521 176.094 -0.002 0.000 1.125 332 V CA -0.278 62.020 62.300 -0.003 0.000 1.026 332 V CB 2.117 33.936 31.823 -0.006 0.000 1.080 332 V HN 0.866 nan 8.190 nan 0.000 0.444 333 S N 0.446 116.145 115.700 -0.001 0.000 2.541 333 S HA 0.274 4.744 4.470 0.000 0.000 0.219 333 S C 0.631 175.232 174.600 0.001 0.000 1.025 333 S CA 0.157 58.358 58.200 0.001 0.000 0.917 333 S CB 0.127 63.328 63.200 0.002 0.000 0.859 333 S HN 0.614 nan 8.310 nan 0.000 0.584 334 R N 1.519 122.018 120.500 -0.002 0.000 2.229 334 R HA 0.308 4.648 4.340 0.000 0.000 0.328 334 R C -2.206 174.084 176.300 -0.016 0.000 1.009 334 R CA -1.981 54.116 56.100 -0.006 0.000 0.864 334 R CB 0.916 31.214 30.300 -0.003 0.000 1.085 334 R HN 0.133 nan 8.270 nan 0.000 0.453 335 P HA -0.318 nan 4.420 nan 0.000 0.216 335 P C 0.606 177.886 177.300 -0.033 0.000 1.167 335 P CA 1.581 64.662 63.100 -0.031 0.000 0.914 335 P CB 0.126 31.798 31.700 -0.046 0.000 0.793 336 E N 0.341 120.516 120.200 -0.042 0.000 2.413 336 E HA -0.269 4.081 4.350 0.000 0.000 0.206 336 E C 1.163 177.749 176.600 -0.025 0.000 1.047 336 E CA 1.486 57.864 56.400 -0.037 0.000 0.859 336 E CB -0.974 28.703 29.700 -0.038 0.000 0.771 336 E HN 0.553 nan 8.360 nan 0.000 0.527 337 E N 0.786 120.974 120.200 -0.020 0.000 2.569 337 E HA 0.179 4.529 4.350 0.000 0.000 0.205 337 E C 0.007 176.599 176.600 -0.014 0.000 1.006 337 E CA -0.386 56.006 56.400 -0.014 0.000 0.985 337 E CB 0.152 29.846 29.700 -0.010 0.000 1.060 337 E HN 0.204 nan 8.360 nan 0.000 0.460 338 L N 1.746 122.960 121.223 -0.016 0.000 2.395 338 L HA 0.365 4.705 4.340 0.000 0.000 0.269 338 L C 0.436 177.298 176.870 -0.014 0.000 1.133 338 L CA -0.395 54.436 54.840 -0.015 0.000 0.812 338 L CB 0.845 42.894 42.059 -0.017 0.000 1.125 338 L HN 0.105 nan 8.230 nan 0.000 0.452 339 R N 1.178 121.671 120.500 -0.012 0.000 2.807 339 R HA 0.146 4.486 4.340 0.000 0.000 0.276 339 R C 0.388 176.682 176.300 -0.010 0.000 0.979 339 R CA -0.767 55.327 56.100 -0.011 0.000 0.928 339 R CB 1.741 32.036 30.300 -0.009 0.000 1.191 339 R HN 0.534 nan 8.270 nan 0.000 0.471 340 E N 1.375 121.569 120.200 -0.010 0.000 2.114 340 E HA -0.229 4.121 4.350 0.000 0.000 0.199 340 E C 0.383 176.978 176.600 -0.008 0.000 1.008 340 E CA 2.267 58.661 56.400 -0.009 0.000 0.810 340 E CB 0.035 29.730 29.700 -0.009 0.000 0.739 340 E HN 0.551 nan 8.360 nan 0.000 0.456 341 D N 0.452 120.848 120.400 -0.007 0.000 2.182 341 D HA -0.154 4.486 4.640 0.000 0.000 0.201 341 D C 1.320 177.616 176.300 -0.006 0.000 0.986 341 D CA 1.423 55.419 54.000 -0.006 0.000 0.847 341 D CB -0.338 40.459 40.800 -0.006 0.000 0.942 341 D HN 0.326 nan 8.370 nan 0.000 0.467 342 D N 0.360 120.756 120.400 -0.007 0.000 2.218 342 D HA -0.070 4.570 4.640 0.000 0.000 0.204 342 D C 0.409 176.704 176.300 -0.007 0.000 0.976 342 D CA 0.365 54.361 54.000 -0.007 0.000 0.853 342 D CB -0.135 40.660 40.800 -0.008 0.000 0.939 342 D HN 0.113 nan 8.370 nan 0.000 0.481 343 V N 1.651 121.560 119.914 -0.008 0.000 2.425 343 V HA 0.261 4.381 4.120 0.000 0.000 0.276 343 V C 1.237 177.326 176.094 -0.007 0.000 1.017 343 V CA -0.412 61.883 62.300 -0.008 0.000 1.062 343 V CB 0.432 32.249 31.823 -0.009 0.000 0.997 343 V HN 0.007 nan 8.190 nan 0.000 0.476 344 G N 3.318 112.114 108.800 -0.007 0.000 2.380 344 G HA2 0.445 4.406 3.960 0.000 0.000 0.262 344 G HA3 0.445 4.406 3.960 0.000 0.000 0.262 344 G C 0.685 175.580 174.900 -0.007 0.000 1.243 344 G CA 0.349 45.445 45.100 -0.006 0.000 0.865 344 G HN 0.943 nan 8.290 nan 0.000 0.513 345 T N -1.122 113.428 114.554 -0.006 0.000 3.209 345 T HA 0.212 4.563 4.350 0.000 0.000 0.295 345 T C 1.727 176.423 174.700 -0.006 0.000 0.977 345 T CA 0.677 62.773 62.100 -0.007 0.000 0.922 345 T CB 0.701 69.565 68.868 -0.006 0.000 1.152 345 T HN 0.568 nan 8.240 nan 0.000 0.527 346 G N 1.193 109.990 108.800 -0.005 0.000 2.650 346 G HA2 0.446 4.407 3.960 0.000 0.000 0.214 346 G HA3 0.446 4.407 3.960 0.000 0.000 0.214 346 G C 0.617 175.514 174.900 -0.005 0.000 1.136 346 G CA 0.191 45.289 45.100 -0.004 0.000 0.789 346 G HN 0.841 nan 8.290 nan 0.000 0.536 347 A N -0.147 122.669 122.820 -0.007 0.000 2.290 347 A HA 0.638 4.958 4.320 0.000 0.000 0.310 347 A C 1.198 178.773 177.584 -0.015 0.000 1.202 347 A CA 0.139 52.170 52.037 -0.009 0.000 0.837 347 A CB 1.417 20.411 19.000 -0.009 0.000 1.139 347 A HN 0.313 nan 8.150 nan 0.000 0.509 348 G N 1.034 109.823 108.800 -0.017 0.000 3.126 348 G HA2 0.425 4.385 3.960 0.000 0.000 0.224 348 G HA3 0.425 4.385 3.960 0.000 0.000 0.224 348 G C -0.047 174.825 174.900 -0.047 0.000 1.142 348 G CA 0.171 45.258 45.100 -0.023 0.000 0.759 348 G HN 0.674 nan 8.290 nan 0.000 0.550 349 L N 1.094 122.278 121.223 -0.064 0.000 2.676 349 L HA 0.397 4.738 4.340 0.000 0.000 0.262 349 L C -2.139 174.655 176.870 -0.127 0.000 0.932 349 L CA -0.584 54.175 54.840 -0.135 0.000 0.932 349 L CB 1.826 43.800 42.059 -0.141 0.000 1.355 349 L HN -0.092 nan 8.230 nan 0.000 0.421 350 L N 5.156 126.274 121.223 -0.175 0.000 2.295 350 L HA 0.532 4.872 4.340 0.000 0.000 0.281 350 L C -0.656 176.121 176.870 -0.156 0.000 1.018 350 L CA 0.051 54.831 54.840 -0.100 0.000 0.841 350 L CB 1.439 43.461 42.059 -0.062 0.000 1.218 350 L HN 0.900 nan 8.230 nan 0.000 0.424 351 E N 5.540 125.713 120.200 -0.045 0.000 2.191 351 E HA 0.398 4.748 4.350 0.000 0.000 0.263 351 E C -1.175 175.558 176.600 0.221 0.000 0.881 351 E CA -0.606 55.805 56.400 0.018 0.000 0.757 351 E CB 1.590 31.281 29.700 -0.015 0.000 1.147 351 E HN 0.664 nan 8.360 nan 0.000 0.414 352 I N 6.177 126.870 120.570 0.204 0.000 2.313 352 I HA 0.201 4.371 4.170 0.000 0.000 0.286 352 I C -0.064 176.232 176.117 0.297 0.000 1.091 352 I CA -0.512 60.935 61.300 0.245 0.000 1.216 352 I CB 0.309 38.387 38.000 0.131 0.000 1.434 352 I HN 0.372 nan 8.210 nan 0.000 0.487 353 K N 5.509 126.150 120.400 0.401 0.000 2.156 353 K HA 0.558 4.878 4.320 0.000 0.000 0.250 353 K C -0.651 176.182 176.600 0.388 0.000 0.955 353 K CA -1.038 55.459 56.287 0.351 0.000 0.855 353 K CB 2.193 34.845 32.500 0.253 0.000 1.101 353 K HN 0.192 nan 8.250 nan 0.000 0.434 354 K N 2.532 123.098 120.400 0.276 0.000 2.174 354 K HA 0.348 4.668 4.320 0.000 0.000 0.275 354 K C -1.096 175.547 176.600 0.072 0.000 1.015 354 K CA -0.555 55.767 56.287 0.058 0.000 0.933 354 K CB 0.673 33.078 32.500 -0.159 0.000 1.025 354 K HN 0.660 nan 8.250 nan 0.000 0.463 355 I N 3.885 124.465 120.570 0.018 0.000 2.548 355 I HA 0.279 4.449 4.170 0.000 0.000 0.287 355 I C 0.508 176.629 176.117 0.006 0.000 1.103 355 I CA -0.539 60.837 61.300 0.128 0.000 1.049 355 I CB 1.693 39.950 38.000 0.429 0.000 1.232 355 I HN 1.043 nan 8.210 nan 0.000 0.429 356 G N 5.529 114.330 108.800 0.001 0.000 2.574 356 G HA2 -0.302 3.659 3.960 0.000 0.000 0.286 356 G HA3 -0.302 3.659 3.960 0.000 0.000 0.286 356 G C 0.143 174.970 174.900 -0.122 0.000 1.212 356 G CA 0.686 45.766 45.100 -0.033 0.000 0.979 356 G HN 0.650 nan 8.290 nan 0.000 0.557 357 D N 2.024 122.342 120.400 -0.136 0.000 2.349 357 D HA 0.283 4.923 4.640 0.000 0.000 0.215 357 D C 1.114 177.234 176.300 -0.300 0.000 1.016 357 D CA 1.041 54.931 54.000 -0.183 0.000 0.870 357 D CB 0.277 41.010 40.800 -0.113 0.000 0.917 357 D HN 0.668 nan 8.370 nan 0.000 0.524 358 E N -0.622 119.351 120.200 -0.378 0.000 2.249 358 E HA 0.411 4.762 4.350 0.000 0.000 0.263 358 E C -0.844 175.319 176.600 -0.729 0.000 0.950 358 E CA -0.866 55.217 56.400 -0.530 0.000 0.827 358 E CB 1.280 30.636 29.700 -0.574 0.000 1.220 358 E HN -0.040 nan 8.360 nan 0.000 0.411 359 Y N 0.311 120.337 120.300 -0.457 0.000 2.387 359 Y HA 0.443 4.993 4.550 0.000 0.000 0.330 359 Y C -0.614 175.017 175.900 -0.449 0.000 1.133 359 Y CA -0.466 57.448 58.100 -0.311 0.000 1.152 359 Y CB 0.832 39.221 38.460 -0.119 0.000 1.215 359 Y HN 0.349 nan 8.280 nan 0.000 0.466 360 F N 0.014 120.084 119.950 0.200 0.000 2.556 360 F HA 0.433 4.961 4.527 0.000 0.000 0.314 360 F C -0.155 175.644 175.800 -0.001 0.000 1.106 360 F CA -1.253 56.753 58.000 0.008 0.000 0.911 360 F CB 2.040 40.974 39.000 -0.110 0.000 1.190 360 F HN 0.219 nan 8.300 nan 0.000 0.448 361 T N 3.675 118.280 114.554 0.085 0.000 2.799 361 T HA 0.538 4.889 4.350 0.000 0.000 0.286 361 T C -0.980 173.634 174.700 -0.143 0.000 0.973 361 T CA -0.177 61.952 62.100 0.049 0.000 1.035 361 T CB 0.140 69.028 68.868 0.033 0.000 0.932 361 T HN 0.194 nan 8.240 nan 0.000 0.469 362 F N 2.908 122.894 119.950 0.060 0.000 2.449 362 F HA 0.538 5.065 4.527 0.001 0.000 0.342 362 F C 0.150 175.942 175.800 -0.013 0.000 1.127 362 F CA -0.958 57.054 58.000 0.020 0.000 0.975 362 F CB 1.062 40.074 39.000 0.021 0.000 1.146 362 F HN 0.349 nan 8.300 nan 0.000 0.444 363 I N 3.918 124.562 120.570 0.125 0.000 2.354 363 I HA 0.390 4.561 4.170 0.000 0.000 0.286 363 I C -0.102 176.055 176.117 0.066 0.000 1.007 363 I CA -0.186 61.151 61.300 0.060 0.000 1.167 363 I CB 1.228 39.240 38.000 0.020 0.000 1.320 363 I HN 0.668 nan 8.210 nan 0.000 0.458 364 T N 0.601 115.184 114.554 0.049 0.000 2.742 364 T HA 0.453 4.803 4.350 0.000 0.000 0.282 364 T C -0.529 174.175 174.700 0.008 0.000 1.025 364 T CA -0.758 61.365 62.100 0.037 0.000 1.020 364 T CB 1.945 70.841 68.868 0.046 0.000 1.317 364 T HN 0.546 nan 8.240 nan 0.000 0.538 365 D N -0.117 120.288 120.400 0.007 0.000 4.465 365 D HA -0.138 4.502 4.640 0.000 0.000 0.244 365 D C -0.962 175.338 176.300 -0.000 0.000 1.062 365 D CA 0.001 54.001 54.000 0.000 0.000 1.227 365 D CB -1.144 39.651 40.800 -0.007 0.000 0.829 365 D HN 0.862 nan 8.370 nan 0.000 0.402 366 c N 5.736 124.337 118.600 0.002 0.000 2.298 366 c HA 0.316 4.887 4.570 0.000 0.000 0.323 366 c C 1.682 175.773 174.090 0.001 0.000 1.284 366 c CA -1.142 55.188 56.329 0.001 0.000 1.577 366 c CB 1.582 44.094 42.510 0.003 0.000 2.249 366 c HN 0.435 nan 8.230 nan 0.000 0.497 367 K N 1.076 121.476 120.400 -0.001 0.000 2.189 367 K HA -0.143 4.177 4.320 0.000 0.000 0.207 367 K C 0.127 176.727 176.600 0.000 0.000 1.046 367 K CA 1.382 57.669 56.287 -0.000 0.000 0.928 367 K CB -0.133 32.367 32.500 -0.001 0.000 0.720 367 K HN 0.718 nan 8.250 nan 0.000 0.458 368 D N 1.440 121.840 120.400 0.000 0.000 2.485 368 D HA 0.170 4.811 4.640 0.000 0.000 0.256 368 D C -2.488 173.813 176.300 0.001 0.000 1.141 368 D CA -1.768 52.232 54.000 0.000 0.000 0.942 368 D CB 1.054 41.854 40.800 -0.000 0.000 1.003 368 D HN -0.100 nan 8.370 nan 0.000 0.507 369 P HA 0.054 nan 4.420 nan 0.000 0.254 369 P C 0.658 177.959 177.300 0.002 0.000 1.467 369 P CA 0.695 63.797 63.100 0.002 0.000 1.281 369 P CB 0.070 31.771 31.700 0.002 0.000 1.754 370 K N 0.613 121.014 120.400 0.002 0.000 1.150 370 K HA 0.183 4.503 4.320 0.000 0.000 0.071 370 K C 1.566 178.166 176.600 0.001 0.000 2.400 370 K CA 0.498 56.786 56.287 0.001 0.000 0.997 370 K CB -1.256 31.245 32.500 0.001 0.000 2.670 370 K HN 0.207 nan 8.250 nan 0.000 0.330 371 A N 0.528 123.348 122.820 0.000 0.000 1.972 371 A HA 0.190 4.510 4.320 0.000 0.000 0.219 371 A C 1.529 179.113 177.584 -0.000 0.000 1.169 371 A CA 1.471 53.508 52.037 -0.000 0.000 0.635 371 A CB -0.703 18.297 19.000 -0.001 0.000 0.810 371 A HN 0.926 nan 8.150 nan 0.000 0.446 372 c N 0.254 118.855 118.600 0.002 0.000 2.405 372 c HA 0.564 5.135 4.570 0.000 0.000 0.365 372 c C 0.862 174.954 174.090 0.003 0.000 1.233 372 c CA -0.634 55.697 56.329 0.003 0.000 2.230 372 c CB 0.792 43.306 42.510 0.007 0.000 2.443 372 c HN 0.524 nan 8.230 nan 0.000 0.556 373 T N 2.515 117.071 114.554 0.003 0.000 2.902 373 T HA 0.458 4.808 4.350 0.000 0.000 0.280 373 T C 0.104 174.808 174.700 0.007 0.000 0.992 373 T CA -0.338 61.763 62.100 0.002 0.000 1.015 373 T CB 0.624 69.490 68.868 -0.003 0.000 1.044 373 T HN 0.425 nan 8.240 nan 0.000 0.520 374 I N 1.256 121.829 120.570 0.005 0.000 2.638 374 I HA 0.160 4.331 4.170 0.000 0.000 0.286 374 I C 0.821 176.945 176.117 0.012 0.000 1.088 374 I CA -0.094 61.212 61.300 0.009 0.000 1.397 374 I CB 0.775 38.778 38.000 0.005 0.000 1.414 374 I HN 0.546 nan 8.210 nan 0.000 0.566 375 L N 5.232 126.468 121.223 0.022 0.000 2.600 375 L HA 0.387 4.728 4.340 0.000 0.000 0.213 375 L C 0.078 176.961 176.870 0.022 0.000 1.045 375 L CA 0.314 55.170 54.840 0.027 0.000 0.863 375 L CB 0.240 42.339 42.059 0.067 0.000 1.189 375 L HN 0.432 nan 8.230 nan 0.000 0.484 376 L N 0.000 121.236 121.223 0.021 0.000 2.949 376 L HA 0.000 4.340 4.340 0.000 0.000 0.249 376 L CA 0.000 54.847 54.840 0.012 0.000 0.813 376 L CB 0.000 42.068 42.059 0.015 0.000 0.961 376 L HN 0.000 nan 8.230 nan 0.000 0.502