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 3o6e_1_X DATA FIRST_RESID 277 DATA SEQUENCE ETVLDFXFNF YHQTEEHKFQ EQVSKELIGL VVLTKYNNKT YRVDDIDWDQ DATA SEQUENCE NPKSTFKKAD GSEVSFLEYY RKQYNQEITD LKQPVLVSQP KXXXXXXXXX DATA SEQUENCE XGPAXLIPEL CYLTGLT 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 277 E HA 0.000 nan 4.350 nan 0.000 0.291 277 E C 0.000 176.769 176.600 0.282 0.000 1.382 277 E CA 0.000 56.528 56.400 0.213 0.000 0.976 277 E CB 0.000 29.801 29.700 0.169 0.000 0.812 278 T N -0.744 113.924 114.554 0.189 0.000 2.881 278 T HA 0.330 4.680 4.350 -0.000 0.000 0.278 278 T C 1.347 176.100 174.700 0.087 0.000 0.982 278 T CA -0.415 61.730 62.100 0.075 0.000 0.989 278 T CB 1.350 70.203 68.868 -0.024 0.000 1.058 278 T HN 0.194 nan 8.240 nan 0.000 0.529 279 V N 1.138 121.059 119.914 0.012 0.000 2.427 279 V HA -0.066 4.054 4.120 -0.000 0.000 0.248 279 V C 2.516 178.685 176.094 0.126 0.000 1.051 279 V CA 1.494 63.810 62.300 0.028 0.000 1.048 279 V CB -1.108 30.670 31.823 -0.075 0.000 0.666 279 V HN 0.806 nan 8.190 nan 0.000 0.456 280 L N 0.615 121.883 121.223 0.075 0.000 2.046 280 L HA -0.180 4.159 4.340 -0.000 0.000 0.208 280 L C 2.106 179.074 176.870 0.164 0.000 1.077 280 L CA 2.087 56.991 54.840 0.106 0.000 0.747 280 L CB -0.848 41.242 42.059 0.053 0.000 0.896 280 L HN 0.300 nan 8.230 nan 0.000 0.432 281 D N -0.651 119.843 120.400 0.157 0.000 2.104 281 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 281 D C 1.133 177.574 176.300 0.234 0.000 0.994 281 D CA 1.034 55.139 54.000 0.175 0.000 0.830 281 D CB -0.436 40.461 40.800 0.161 0.000 0.959 281 D HN 0.300 nan 8.370 nan 0.000 0.452 285 N N -1.315 117.519 118.700 0.223 0.000 2.677 285 N HA 0.219 4.959 4.740 -0.000 0.000 0.242 285 N C 1.473 176.937 175.510 -0.076 0.000 1.044 285 N CA 0.716 53.876 53.050 0.183 0.000 0.934 285 N CB 0.284 38.844 38.487 0.122 0.000 1.595 285 N HN 0.267 nan 8.380 nan 0.000 0.459 286 F N 0.463 120.155 119.950 -0.430 0.000 2.186 286 F HA 0.087 4.614 4.527 -0.000 0.000 0.299 286 F C -0.171 175.431 175.800 -0.330 0.000 1.090 286 F CA 1.067 58.755 58.000 -0.520 0.000 1.307 286 F CB 0.388 38.719 39.000 -1.116 0.000 1.019 286 F HN -0.006 nan 8.300 nan 0.000 0.489 287 Y N -0.158 119.957 120.300 -0.309 0.000 2.433 287 Y HA 0.328 4.878 4.550 -0.000 0.000 0.337 287 Y C -1.071 174.755 175.900 -0.123 0.000 1.026 287 Y CA -1.327 56.593 58.100 -0.299 0.000 1.037 287 Y CB 0.677 39.082 38.460 -0.090 0.000 1.245 287 Y HN -0.155 nan 8.280 nan 0.000 0.443 288 H N 3.837 122.840 119.070 -0.112 0.000 2.511 288 H HA 0.620 5.176 4.556 0.000 0.000 0.328 288 H C -0.557 174.805 175.328 0.056 0.000 1.044 288 H CA -0.409 55.650 56.048 0.019 0.000 1.212 288 H CB 1.189 30.896 29.762 -0.092 0.000 1.428 288 H HN 0.770 nan 8.280 nan 0.000 0.483 289 Q N 1.064 121.062 119.800 0.329 0.000 2.304 289 Q HA 0.324 4.664 4.340 -0.000 0.000 0.270 289 Q C 0.734 176.804 176.000 0.116 0.000 1.035 289 Q CA -0.443 55.518 55.803 0.263 0.000 0.781 289 Q CB 1.716 30.700 28.738 0.409 0.000 1.261 289 Q HN 0.744 nan 8.270 nan 0.000 0.444 290 T N 0.324 114.918 114.554 0.067 0.000 2.985 290 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 290 T C 0.668 175.383 174.700 0.024 0.000 1.076 290 T CA 1.461 63.570 62.100 0.014 0.000 1.135 290 T CB 0.108 68.980 68.868 0.006 0.000 0.890 290 T HN 0.731 nan 8.240 nan 0.000 0.480 291 E N 1.587 121.826 120.200 0.065 0.000 2.257 291 E HA 0.121 4.471 4.350 -0.000 0.000 0.278 291 E C 1.019 177.676 176.600 0.096 0.000 1.049 291 E CA 0.072 56.515 56.400 0.072 0.000 0.876 291 E CB 0.804 30.555 29.700 0.085 0.000 1.035 291 E HN 0.386 nan 8.360 nan 0.000 0.419 292 E N 3.279 123.517 120.200 0.063 0.000 2.072 292 E HA -0.269 4.081 4.350 -0.000 0.000 0.191 292 E C 1.055 177.694 176.600 0.064 0.000 0.985 292 E CA 0.951 57.384 56.400 0.055 0.000 0.801 292 E CB -0.015 29.692 29.700 0.010 0.000 0.750 292 E HN 0.798 nan 8.360 nan 0.000 0.452 293 H N -0.190 118.857 119.070 -0.039 0.000 2.389 293 H HA -0.043 4.512 4.556 -0.000 0.000 0.299 293 H C 2.072 177.365 175.328 -0.058 0.000 1.081 293 H CA 2.752 58.749 56.048 -0.085 0.000 1.345 293 H CB 0.002 29.725 29.762 -0.065 0.000 1.393 293 H HN 0.108 nan 8.280 nan 0.000 0.520 294 K N 0.235 120.659 120.400 0.040 0.000 2.147 294 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 294 K C 2.128 178.735 176.600 0.012 0.000 1.049 294 K CA 1.375 57.667 56.287 0.009 0.000 0.936 294 K CB -1.391 31.160 32.500 0.084 0.000 0.722 294 K HN 0.483 nan 8.250 nan 0.000 0.446 295 F N 1.610 121.523 119.950 -0.062 0.000 2.146 295 F HA -0.111 4.416 4.527 0.000 0.000 0.298 295 F C 2.495 178.228 175.800 -0.112 0.000 1.096 295 F CA 1.877 59.861 58.000 -0.026 0.000 1.275 295 F CB 0.073 39.076 39.000 0.005 0.000 1.008 295 F HN 0.314 nan 8.300 nan 0.000 0.480 296 Q N 0.008 119.625 119.800 -0.304 0.000 2.172 296 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 296 Q C 2.129 177.896 176.000 -0.389 0.000 0.964 296 Q CA 1.613 57.005 55.803 -0.684 0.000 0.855 296 Q CB -0.256 27.777 28.738 -1.174 0.000 0.918 296 Q HN 0.721 nan 8.270 nan 0.000 0.444 297 E N 0.296 120.270 120.200 -0.378 0.000 2.112 297 E HA -0.212 4.138 4.350 -0.000 0.000 0.190 297 E C 1.867 178.365 176.600 -0.170 0.000 0.979 297 E CA 0.726 56.969 56.400 -0.263 0.000 0.814 297 E CB -0.089 29.424 29.700 -0.311 0.000 0.762 297 E HN 0.254 nan 8.360 nan 0.000 0.460 298 Q N 0.800 120.474 119.800 -0.209 0.000 2.137 298 Q HA -0.051 4.289 4.340 -0.000 0.000 0.198 298 Q C 2.227 178.129 176.000 -0.164 0.000 0.960 298 Q CA 1.092 56.765 55.803 -0.216 0.000 0.847 298 Q CB 0.279 28.826 28.738 -0.319 0.000 0.915 298 Q HN 0.204 nan 8.270 nan 0.000 0.448 299 V N -0.036 119.752 119.914 -0.210 0.000 2.358 299 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 299 V C 2.267 178.377 176.094 0.027 0.000 1.047 299 V CA 1.892 64.131 62.300 -0.102 0.000 1.035 299 V CB -0.547 31.145 31.823 -0.218 0.000 0.658 299 V HN 0.406 nan 8.190 nan 0.000 0.452 300 S N -0.055 115.693 115.700 0.081 0.000 2.370 300 S HA -0.261 4.209 4.470 -0.000 0.000 0.226 300 S C 2.238 176.846 174.600 0.013 0.000 1.033 300 S CA 2.370 60.626 58.200 0.094 0.000 1.011 300 S CB -0.288 62.999 63.200 0.146 0.000 0.852 300 S HN 0.675 nan 8.310 nan 0.000 0.457 301 K N 0.302 120.690 120.400 -0.020 0.000 2.062 301 K HA 0.122 4.442 4.320 -0.000 0.000 0.205 301 K C 2.144 178.728 176.600 -0.026 0.000 1.051 301 K CA 1.787 58.055 56.287 -0.032 0.000 0.941 301 K CB -1.831 30.637 32.500 -0.054 0.000 0.719 301 K HN 0.754 nan 8.250 nan 0.000 0.440 302 E N 0.743 120.938 120.200 -0.008 0.000 2.152 302 E HA 0.103 4.453 4.350 -0.000 0.000 0.192 302 E C 2.068 178.645 176.600 -0.039 0.000 0.983 302 E CA 1.269 57.681 56.400 0.019 0.000 0.818 302 E CB -0.393 29.389 29.700 0.136 0.000 0.758 302 E HN 0.551 nan 8.360 nan 0.000 0.467 303 L N -0.834 120.363 121.223 -0.043 0.000 2.286 303 L HA 0.283 4.622 4.340 -0.000 0.000 0.203 303 L C 1.113 177.916 176.870 -0.111 0.000 1.068 303 L CA -0.147 54.622 54.840 -0.119 0.000 0.811 303 L CB 0.177 42.175 42.059 -0.102 0.000 0.989 303 L HN 0.169 nan 8.230 nan 0.000 0.467 304 I N 1.365 121.891 120.570 -0.072 0.000 2.769 304 I HA -0.022 4.148 4.170 -0.000 0.000 0.285 304 I C 1.116 177.195 176.117 -0.063 0.000 1.173 304 I CA 1.050 62.312 61.300 -0.063 0.000 1.389 304 I CB 0.073 38.050 38.000 -0.038 0.000 1.404 304 I HN 0.425 nan 8.210 nan 0.000 0.544 305 G N 5.245 114.005 108.800 -0.068 0.000 2.192 305 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.193 305 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.193 305 G C -0.109 174.744 174.900 -0.079 0.000 0.999 305 G CA -0.722 44.340 45.100 -0.062 0.000 0.659 305 G HN 0.435 nan 8.290 nan 0.000 0.503 306 L N 1.115 122.275 121.223 -0.104 0.000 2.334 306 L HA 0.696 5.036 4.340 -0.000 0.000 0.275 306 L C 0.671 177.479 176.870 -0.103 0.000 1.036 306 L CA -1.299 53.465 54.840 -0.127 0.000 0.807 306 L CB 1.901 43.840 42.059 -0.199 0.000 1.231 306 L HN -0.097 nan 8.230 nan 0.000 0.438 307 V N 3.162 123.020 119.914 -0.094 0.000 2.498 307 V HA 0.261 4.381 4.120 -0.000 0.000 0.279 307 V C 0.077 176.125 176.094 -0.076 0.000 1.048 307 V CA -0.422 61.835 62.300 -0.072 0.000 0.967 307 V CB 1.664 33.445 31.823 -0.071 0.000 0.988 307 V HN 0.523 nan 8.190 nan 0.000 0.473 308 V N 4.324 124.213 119.914 -0.042 0.000 2.680 308 V HA 0.745 4.865 4.120 -0.000 0.000 0.309 308 V C -0.757 175.336 176.094 -0.000 0.000 1.052 308 V CA -1.092 61.187 62.300 -0.035 0.000 0.908 308 V CB 1.770 33.559 31.823 -0.055 0.000 1.001 308 V HN 0.654 nan 8.190 nan 0.000 0.431 309 L N 4.479 125.703 121.223 0.002 0.000 2.287 309 L HA 0.743 5.082 4.340 -0.000 0.000 0.287 309 L C 0.586 177.417 176.870 -0.065 0.000 1.022 309 L CA 0.226 55.065 54.840 -0.001 0.000 0.814 309 L CB 1.578 43.668 42.059 0.051 0.000 1.217 309 L HN 1.048 nan 8.230 nan 0.000 0.420 310 T N 1.280 115.733 114.554 -0.168 0.000 2.884 310 T HA 0.236 4.585 4.350 -0.000 0.000 0.298 310 T C 0.976 175.390 174.700 -0.476 0.000 0.998 310 T CA -0.120 61.696 62.100 -0.473 0.000 1.124 310 T CB 0.563 68.929 68.868 -0.836 0.000 0.931 310 T HN 0.821 nan 8.240 nan 0.000 0.531 311 K N 1.543 121.646 120.400 -0.495 0.000 2.288 311 K HA -0.071 4.249 4.320 -0.000 0.000 0.201 311 K C 1.252 177.783 176.600 -0.116 0.000 1.048 311 K CA 0.854 57.010 56.287 -0.218 0.000 0.956 311 K CB -0.507 31.809 32.500 -0.307 0.000 0.746 311 K HN 0.861 nan 8.250 nan 0.000 0.461 312 Y N -1.219 118.983 120.300 -0.163 0.000 2.449 312 Y HA 0.395 4.945 4.550 -0.000 0.000 0.254 312 Y C -0.040 175.776 175.900 -0.140 0.000 1.140 312 Y CA -1.154 56.842 58.100 -0.174 0.000 1.272 312 Y CB 0.199 38.431 38.460 -0.380 0.000 1.114 312 Y HN -0.043 nan 8.280 nan 0.000 0.525 313 N N 1.427 119.897 118.700 -0.383 0.000 2.452 313 N HA 0.054 4.794 4.740 -0.000 0.000 0.277 313 N C -1.356 174.065 175.510 -0.148 0.000 1.078 313 N CA -0.613 52.360 53.050 -0.128 0.000 0.947 313 N CB 0.986 39.451 38.487 -0.037 0.000 1.655 313 N HN 0.328 nan 8.380 nan 0.000 0.490 314 N N 1.983 120.653 118.700 -0.050 0.000 3.105 314 N HA -0.004 4.736 4.740 -0.000 0.000 0.309 314 N C -0.814 174.637 175.510 -0.097 0.000 1.291 314 N CA 0.401 53.414 53.050 -0.061 0.000 1.153 314 N CB -0.236 38.235 38.487 -0.026 0.000 1.447 314 N HN 0.376 nan 8.380 nan 0.000 0.555 315 K N 0.044 120.354 120.400 -0.151 0.000 2.318 315 K HA 0.389 4.709 4.320 -0.000 0.000 0.249 315 K C -0.374 175.986 176.600 -0.400 0.000 0.942 315 K CA -0.750 55.371 56.287 -0.277 0.000 0.808 315 K CB 1.835 34.170 32.500 -0.276 0.000 1.189 315 K HN 0.277 nan 8.250 nan 0.000 0.428 316 T N -0.903 113.329 114.554 -0.537 0.000 2.885 316 T HA 0.596 4.946 4.350 -0.000 0.000 0.285 316 T C -0.916 173.387 174.700 -0.661 0.000 1.019 316 T CA -0.778 61.062 62.100 -0.432 0.000 1.010 316 T CB 0.532 69.270 68.868 -0.217 0.000 1.022 316 T HN 0.384 nan 8.240 nan 0.000 0.466 317 Y N -0.386 119.864 120.300 -0.084 0.000 2.524 317 Y HA 0.593 5.143 4.550 -0.000 0.000 0.347 317 Y C 0.336 176.186 175.900 -0.084 0.000 1.005 317 Y CA -1.361 56.693 58.100 -0.078 0.000 1.025 317 Y CB 1.953 40.364 38.460 -0.083 0.000 1.275 317 Y HN 0.660 nan 8.280 nan 0.000 0.460 318 R N 1.434 121.978 120.500 0.073 0.000 2.308 318 R HA 0.535 4.875 4.340 -0.000 0.000 0.305 318 R C -1.283 175.014 176.300 -0.004 0.000 1.053 318 R CA -0.508 55.597 56.100 0.008 0.000 0.957 318 R CB 0.789 31.083 30.300 -0.010 0.000 1.022 318 R HN 0.617 nan 8.270 nan 0.000 0.461 319 V N 6.051 125.939 119.914 -0.044 0.000 2.381 319 V HA -0.019 4.101 4.120 -0.000 0.000 0.257 319 V C 0.746 176.804 176.094 -0.060 0.000 1.057 319 V CA 0.363 62.620 62.300 -0.071 0.000 1.013 319 V CB 0.872 32.633 31.823 -0.104 0.000 1.069 319 V HN 0.890 nan 8.190 nan 0.000 0.484 320 D N 2.391 122.759 120.400 -0.054 0.000 2.213 320 D HA 0.048 4.688 4.640 -0.000 0.000 0.205 320 D C 0.499 176.773 176.300 -0.043 0.000 0.961 320 D CA 0.977 54.953 54.000 -0.041 0.000 0.853 320 D CB 0.715 41.497 40.800 -0.031 0.000 0.967 320 D HN 0.592 nan 8.370 nan 0.000 0.496 321 D N -0.842 119.520 120.400 -0.064 0.000 2.653 321 D HA 0.292 4.932 4.640 -0.000 0.000 0.258 321 D C -1.446 174.782 176.300 -0.121 0.000 1.252 321 D CA -0.511 53.452 54.000 -0.062 0.000 0.777 321 D CB 1.993 42.771 40.800 -0.037 0.000 1.339 321 D HN -0.195 nan 8.370 nan 0.000 0.422 322 I N 1.690 122.177 120.570 -0.137 0.000 2.382 322 I HA 0.197 4.367 4.170 -0.000 0.000 0.286 322 I C -0.451 175.455 176.117 -0.351 0.000 1.002 322 I CA -0.672 60.429 61.300 -0.333 0.000 1.135 322 I CB 1.730 39.440 38.000 -0.484 0.000 1.288 322 I HN 0.090 nan 8.210 nan 0.000 0.448 323 D N 5.960 126.164 120.400 -0.328 0.000 2.411 323 D HA 0.130 4.770 4.640 -0.000 0.000 0.225 323 D C 0.270 176.461 176.300 -0.182 0.000 1.156 323 D CA -0.258 53.648 54.000 -0.156 0.000 0.874 323 D CB 0.665 41.420 40.800 -0.076 0.000 1.034 323 D HN 0.405 nan 8.370 nan 0.000 0.502 324 W N 1.870 123.188 121.300 0.030 0.000 2.800 324 W HA 0.032 4.692 4.660 -0.000 0.000 0.249 324 W C 1.471 178.025 176.519 0.058 0.000 1.294 324 W CA -0.273 57.101 57.345 0.048 0.000 1.402 324 W CB 0.393 29.888 29.460 0.059 0.000 1.126 324 W HN 0.315 nan 8.180 nan 0.000 0.652 325 D N -0.448 120.091 120.400 0.232 0.000 2.317 325 D HA -0.039 4.601 4.640 -0.000 0.000 0.211 325 D C 0.587 176.968 176.300 0.134 0.000 0.966 325 D CA 0.913 55.013 54.000 0.167 0.000 0.876 325 D CB -0.040 40.841 40.800 0.134 0.000 0.927 325 D HN 0.234 nan 8.370 nan 0.000 0.519 326 Q N 0.371 120.240 119.800 0.114 0.000 2.274 326 Q HA 0.434 4.774 4.340 -0.000 0.000 0.260 326 Q C -0.409 175.655 176.000 0.108 0.000 0.974 326 Q CA -0.759 55.122 55.803 0.130 0.000 0.876 326 Q CB 1.889 30.721 28.738 0.157 0.000 1.297 326 Q HN 0.120 nan 8.270 nan 0.000 0.446 327 N N -0.098 118.697 118.700 0.158 0.000 2.966 327 N HA 0.451 5.191 4.740 -0.000 0.000 0.314 327 N C -2.580 173.073 175.510 0.238 0.000 1.397 327 N CA -1.620 51.511 53.050 0.136 0.000 0.776 327 N CB 0.539 39.099 38.487 0.121 0.000 1.576 327 N HN 0.025 nan 8.380 nan 0.000 0.592 328 P HA -0.069 nan 4.420 nan 0.000 0.225 328 P C 0.216 177.726 177.300 0.350 0.000 1.148 328 P CA 1.382 64.663 63.100 0.302 0.000 0.779 328 P CB 0.140 31.943 31.700 0.171 0.000 0.780 329 K N -1.101 119.434 120.400 0.226 0.000 2.444 329 K HA 0.139 4.459 4.320 -0.000 0.000 0.193 329 K C 0.583 177.241 176.600 0.096 0.000 1.024 329 K CA 0.091 56.462 56.287 0.140 0.000 1.077 329 K CB 0.023 32.578 32.500 0.093 0.000 0.833 329 K HN 0.117 nan 8.250 nan 0.000 0.517 330 S N 1.379 117.183 115.700 0.174 0.000 2.584 330 S HA 0.054 4.524 4.470 -0.000 0.000 0.270 330 S C 0.515 174.953 174.600 -0.270 0.000 1.346 330 S CA -0.366 57.877 58.200 0.072 0.000 1.018 330 S CB 0.986 64.353 63.200 0.278 0.000 0.899 330 S HN 0.341 nan 8.310 nan 0.000 0.542 331 T N -0.423 113.970 114.554 -0.268 0.000 2.949 331 T HA 0.828 5.178 4.350 -0.000 0.000 0.287 331 T C -0.664 173.856 174.700 -0.301 0.000 1.034 331 T CA -0.889 60.975 62.100 -0.394 0.000 1.018 331 T CB 0.957 69.669 68.868 -0.260 0.000 1.135 331 T HN 0.593 nan 8.240 nan 0.000 0.532 332 F N -1.874 117.817 119.950 -0.433 0.000 2.668 332 F HA 0.698 5.225 4.527 -0.000 0.000 0.309 332 F C -0.855 174.825 175.800 -0.200 0.000 1.117 332 F CA -1.456 56.380 58.000 -0.274 0.000 0.951 332 F CB 1.793 40.636 39.000 -0.262 0.000 1.323 332 F HN 0.721 nan 8.300 nan 0.000 0.451 333 K N 3.396 123.787 120.400 -0.015 0.000 2.285 333 K HA 0.261 4.581 4.320 -0.000 0.000 0.286 333 K C -0.354 176.255 176.600 0.015 0.000 1.072 333 K CA -0.489 55.749 56.287 -0.081 0.000 0.913 333 K CB 0.722 33.212 32.500 -0.017 0.000 1.067 333 K HN 0.721 nan 8.250 nan 0.000 0.479 334 K N 1.710 122.033 120.400 -0.128 0.000 2.149 334 K HA 0.081 4.401 4.320 -0.000 0.000 0.245 334 K C 1.112 177.733 176.600 0.035 0.000 1.024 334 K CA 0.125 56.414 56.287 0.002 0.000 0.899 334 K CB 0.870 33.325 32.500 -0.074 0.000 1.038 334 K HN 0.739 nan 8.250 nan 0.000 0.496 335 A N 1.579 124.437 122.820 0.065 0.000 1.978 335 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 335 A C 1.398 178.995 177.584 0.022 0.000 1.170 335 A CA 2.126 54.191 52.037 0.047 0.000 0.636 335 A CB -0.442 18.593 19.000 0.059 0.000 0.810 335 A HN 0.878 nan 8.150 nan 0.000 0.448 336 D N -2.235 118.172 120.400 0.012 0.000 2.349 336 D HA 0.200 4.840 4.640 -0.000 0.000 0.224 336 D C 1.199 177.487 176.300 -0.020 0.000 1.029 336 D CA 1.027 55.025 54.000 -0.004 0.000 0.879 336 D CB -0.268 40.529 40.800 -0.006 0.000 0.906 336 D HN 0.781 nan 8.370 nan 0.000 0.528 337 G N 1.020 109.803 108.800 -0.029 0.000 2.175 337 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 337 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 337 G C 0.323 175.181 174.900 -0.070 0.000 0.982 337 G CA 0.293 45.369 45.100 -0.041 0.000 0.641 337 G HN 0.678 nan 8.290 nan 0.000 0.527 338 S N -0.304 115.341 115.700 -0.093 0.000 2.562 338 S HA 0.723 5.193 4.470 -0.000 0.000 0.275 338 S C -0.013 174.461 174.600 -0.211 0.000 1.281 338 S CA 0.675 58.800 58.200 -0.125 0.000 1.045 338 S CB 1.853 64.988 63.200 -0.108 0.000 0.962 338 S HN 1.602 nan 8.310 nan 0.000 0.503 339 E N 1.145 121.217 120.200 -0.214 0.000 2.167 339 E HA 0.591 4.941 4.350 -0.000 0.000 0.284 339 E C -0.201 176.193 176.600 -0.343 0.000 1.016 339 E CA -0.862 55.359 56.400 -0.299 0.000 0.817 339 E CB 0.799 30.376 29.700 -0.205 0.000 1.080 339 E HN 1.535 nan 8.360 nan 0.000 0.397 340 V N -0.371 119.212 119.914 -0.551 0.000 2.841 340 V HA 0.853 4.973 4.120 -0.000 0.000 0.310 340 V C 0.338 176.129 176.094 -0.505 0.000 1.090 340 V CA -0.525 61.502 62.300 -0.454 0.000 0.930 340 V CB 1.346 32.942 31.823 -0.378 0.000 1.014 340 V HN 0.954 nan 8.190 nan 0.000 0.425 341 S N 2.317 117.854 115.700 -0.273 0.000 2.585 341 S HA 0.420 4.890 4.470 -0.000 0.000 0.273 341 S C 0.609 175.170 174.600 -0.066 0.000 1.339 341 S CA -0.209 57.858 58.200 -0.222 0.000 1.028 341 S CB 0.368 63.527 63.200 -0.069 0.000 0.906 341 S HN 0.622 nan 8.310 nan 0.000 0.528 342 F N 0.825 120.914 119.950 0.232 0.000 2.161 342 F HA -0.024 4.503 4.527 -0.000 0.000 0.300 342 F C 2.042 178.049 175.800 0.344 0.000 1.089 342 F CA 0.769 58.975 58.000 0.344 0.000 1.282 342 F CB -0.957 38.249 39.000 0.342 0.000 1.010 342 F HN 0.483 nan 8.300 nan 0.000 0.485 343 L N 0.260 121.708 121.223 0.375 0.000 2.042 343 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 343 L C 2.227 179.207 176.870 0.184 0.000 1.076 343 L CA 1.858 56.848 54.840 0.251 0.000 0.749 343 L CB -0.679 41.476 42.059 0.160 0.000 0.893 343 L HN 0.135 nan 8.230 nan 0.000 0.432 344 E N -2.120 118.154 120.200 0.124 0.000 2.072 344 E HA -0.265 4.085 4.350 -0.000 0.000 0.191 344 E C 2.049 178.691 176.600 0.070 0.000 0.985 344 E CA 1.342 57.779 56.400 0.062 0.000 0.801 344 E CB -0.332 29.369 29.700 0.000 0.000 0.750 344 E HN 0.519 nan 8.360 nan 0.000 0.452 345 Y N 0.370 120.645 120.300 -0.042 0.000 2.097 345 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 345 Y C 1.704 177.517 175.900 -0.145 0.000 1.152 345 Y CA 1.718 59.744 58.100 -0.124 0.000 1.136 345 Y CB -0.376 38.018 38.460 -0.110 0.000 0.975 345 Y HN 0.059 nan 8.280 nan 0.000 0.498 346 Y N -0.298 120.038 120.300 0.060 0.000 2.516 346 Y HA 0.011 4.561 4.550 -0.000 0.000 0.291 346 Y C 2.643 178.503 175.900 -0.067 0.000 1.131 346 Y CA 1.117 59.166 58.100 -0.084 0.000 1.281 346 Y CB -0.398 38.006 38.460 -0.093 0.000 1.013 346 Y HN 0.089 nan 8.280 nan 0.000 0.554 347 R N 0.238 120.786 120.500 0.079 0.000 2.080 347 R HA -0.066 4.274 4.340 -0.000 0.000 0.222 347 R C 1.991 178.277 176.300 -0.025 0.000 1.107 347 R CA 0.843 56.966 56.100 0.038 0.000 0.980 347 R CB 0.185 30.511 30.300 0.044 0.000 0.879 347 R HN 0.049 nan 8.270 nan 0.000 0.439 348 K N 0.229 120.583 120.400 -0.077 0.000 2.007 348 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 348 K C 2.067 178.547 176.600 -0.201 0.000 1.047 348 K CA 1.241 57.458 56.287 -0.116 0.000 0.937 348 K CB -0.111 32.324 32.500 -0.109 0.000 0.718 348 K HN 0.095 nan 8.250 nan 0.000 0.438 349 Q N -0.517 119.062 119.800 -0.367 0.000 2.096 349 Q HA -0.042 4.298 4.340 -0.000 0.000 0.197 349 Q C 0.830 176.452 176.000 -0.630 0.000 0.964 349 Q CA 1.528 56.966 55.803 -0.608 0.000 0.838 349 Q CB 0.197 28.304 28.738 -1.052 0.000 0.906 349 Q HN 0.363 nan 8.270 nan 0.000 0.444 350 Y N -1.427 118.774 120.300 -0.165 0.000 2.527 350 Y HA 0.309 4.859 4.550 -0.000 0.000 0.247 350 Y C 0.067 175.956 175.900 -0.018 0.000 1.138 350 Y CA -0.237 57.832 58.100 -0.051 0.000 1.228 350 Y CB 0.538 38.976 38.460 -0.036 0.000 1.252 350 Y HN 0.020 nan 8.280 nan 0.000 0.531 351 N N 2.101 120.847 118.700 0.077 0.000 2.696 351 N HA -0.192 4.548 4.740 -0.000 0.000 0.256 351 N C -1.323 174.234 175.510 0.080 0.000 1.031 351 N CA 0.478 53.564 53.050 0.061 0.000 0.730 351 N CB -0.619 37.894 38.487 0.044 0.000 0.894 351 N HN 0.244 nan 8.380 nan 0.000 0.544 352 Q N 0.184 120.033 119.800 0.083 0.000 2.339 352 Q HA 0.375 4.715 4.340 -0.000 0.000 0.268 352 Q C -0.228 175.797 176.000 0.041 0.000 1.027 352 Q CA -0.160 55.670 55.803 0.045 0.000 0.759 352 Q CB 1.164 29.888 28.738 -0.024 0.000 1.244 352 Q HN 0.533 nan 8.270 nan 0.000 0.464 353 E N 3.692 123.912 120.200 0.033 0.000 2.180 353 E HA 0.351 4.701 4.350 -0.000 0.000 0.283 353 E C -0.200 176.412 176.600 0.021 0.000 1.061 353 E CA -0.263 56.159 56.400 0.037 0.000 0.861 353 E CB 0.197 29.917 29.700 0.033 0.000 1.056 353 E HN 0.565 nan 8.360 nan 0.000 0.407 354 I N 3.885 124.475 120.570 0.034 0.000 2.308 354 I HA 0.110 4.279 4.170 -0.000 0.000 0.293 354 I C 1.837 177.973 176.117 0.032 0.000 1.078 354 I CA 0.002 61.313 61.300 0.019 0.000 1.292 354 I CB 1.232 39.255 38.000 0.038 0.000 1.423 354 I HN 0.786 nan 8.210 nan 0.000 0.493 355 T N 0.489 115.055 114.554 0.021 0.000 2.894 355 T HA -0.046 4.304 4.350 -0.000 0.000 0.258 355 T C 0.743 175.462 174.700 0.031 0.000 1.043 355 T CA 0.298 62.414 62.100 0.027 0.000 1.141 355 T CB 0.021 68.903 68.868 0.022 0.000 0.873 355 T HN 0.427 nan 8.240 nan 0.000 0.449 356 D N 0.616 121.033 120.400 0.028 0.000 2.280 356 D HA 0.296 4.936 4.640 -0.000 0.000 0.243 356 D C 0.155 176.481 176.300 0.043 0.000 1.129 356 D CA -0.672 53.349 54.000 0.035 0.000 0.848 356 D CB 1.341 42.161 40.800 0.034 0.000 1.107 356 D HN 0.045 nan 8.370 nan 0.000 0.471 357 L N 3.501 124.756 121.223 0.052 0.000 2.616 357 L HA 0.215 4.555 4.340 -0.000 0.000 0.229 357 L C 1.915 178.829 176.870 0.073 0.000 1.110 357 L CA 0.475 55.355 54.840 0.066 0.000 0.884 357 L CB 0.062 42.160 42.059 0.065 0.000 1.115 357 L HN 0.338 nan 8.230 nan 0.000 0.481 358 K N -0.044 120.399 120.400 0.071 0.000 2.393 358 K HA 0.071 4.391 4.320 -0.000 0.000 0.193 358 K C 0.540 177.208 176.600 0.113 0.000 1.026 358 K CA -0.083 56.258 56.287 0.090 0.000 1.064 358 K CB 0.256 32.804 32.500 0.080 0.000 0.833 358 K HN 0.433 nan 8.250 nan 0.000 0.521 359 Q N 1.694 121.544 119.800 0.084 0.000 2.394 359 Q HA 0.199 4.539 4.340 -0.000 0.000 0.248 359 Q C -2.455 173.552 176.000 0.012 0.000 0.992 359 Q CA -1.812 54.029 55.803 0.064 0.000 0.888 359 Q CB 0.177 28.927 28.738 0.019 0.000 1.257 359 Q HN -0.154 nan 8.270 nan 0.000 0.462 360 P HA 0.175 nan 4.420 nan 0.000 0.297 360 P C -0.740 176.398 177.300 -0.269 0.000 1.307 360 P CA -0.569 62.399 63.100 -0.219 0.000 0.773 360 P CB 0.814 32.145 31.700 -0.614 0.000 1.265 361 V N -2.850 116.878 119.914 -0.310 0.000 2.715 361 V HA 0.560 4.680 4.120 -0.000 0.000 0.310 361 V C -0.195 175.691 176.094 -0.346 0.000 1.054 361 V CA -1.110 60.980 62.300 -0.351 0.000 0.928 361 V CB 1.127 32.697 31.823 -0.422 0.000 1.007 361 V HN 0.231 nan 8.190 nan 0.000 0.437 362 L N 3.466 124.493 121.223 -0.327 0.000 2.292 362 L HA 0.623 4.963 4.340 -0.000 0.000 0.284 362 L C -0.331 176.394 176.870 -0.241 0.000 1.065 362 L CA -0.681 53.994 54.840 -0.275 0.000 0.806 362 L CB 1.580 43.490 42.059 -0.247 0.000 1.175 362 L HN 0.517 nan 8.230 nan 0.000 0.431 363 V N 1.963 121.765 119.914 -0.186 0.000 2.427 363 V HA 0.375 4.495 4.120 -0.000 0.000 0.286 363 V C 0.141 176.168 176.094 -0.111 0.000 1.034 363 V CA -0.293 61.923 62.300 -0.141 0.000 0.893 363 V CB 1.517 33.282 31.823 -0.097 0.000 0.982 363 V HN 0.786 nan 8.190 nan 0.000 0.452 364 S N 3.741 119.380 115.700 -0.102 0.000 2.659 364 S HA 0.426 4.896 4.470 -0.000 0.000 0.312 364 S C -0.699 173.890 174.600 -0.018 0.000 1.114 364 S CA -0.715 57.457 58.200 -0.046 0.000 1.063 364 S CB 1.055 64.243 63.200 -0.020 0.000 0.996 364 S HN 0.697 nan 8.310 nan 0.000 0.478 365 Q N 4.519 124.316 119.800 -0.005 0.000 2.274 365 Q HA 0.451 4.791 4.340 -0.000 0.000 0.256 365 Q C -1.918 174.092 176.000 0.017 0.000 0.927 365 Q CA -1.543 54.261 55.803 0.002 0.000 0.939 365 Q CB 1.342 30.078 28.738 -0.003 0.000 1.201 365 Q HN 0.561 nan 8.270 nan 0.000 0.426 366 P HA 0.392 nan 4.420 nan 0.000 0.341 366 P C -0.759 176.550 177.300 0.015 0.000 1.297 366 P CA -0.554 62.562 63.100 0.026 0.000 0.761 366 P CB 0.926 32.647 31.700 0.035 0.000 1.574 379 P HA 0.640 nan 4.420 nan 0.000 0.274 379 P C 0.200 177.450 177.300 -0.083 0.000 1.237 379 P CA -0.109 62.968 63.100 -0.038 0.000 0.793 379 P CB 1.467 33.144 31.700 -0.038 0.000 0.977 383 I N 3.424 123.789 120.570 -0.341 0.000 2.315 383 I HA 0.326 4.495 4.170 -0.000 0.000 0.291 383 I C -1.495 174.478 176.117 -0.241 0.000 1.006 383 I CA -1.714 59.399 61.300 -0.312 0.000 1.265 383 I CB 1.381 39.180 38.000 -0.334 0.000 1.387 383 I HN 0.385 nan 8.210 nan 0.000 0.475 384 P HA -0.239 nan 4.420 nan 0.000 0.216 384 P C 1.382 178.607 177.300 -0.124 0.000 1.154 384 P CA 1.241 64.255 63.100 -0.143 0.000 0.865 384 P CB 0.246 31.886 31.700 -0.100 0.000 0.789 385 E N -0.703 119.426 120.200 -0.118 0.000 2.265 385 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 385 E C 1.212 177.713 176.600 -0.166 0.000 0.996 385 E CA 0.660 56.998 56.400 -0.105 0.000 0.832 385 E CB -0.317 29.335 29.700 -0.079 0.000 0.756 385 E HN 0.231 nan 8.360 nan 0.000 0.491 386 L N 0.051 121.149 121.223 -0.210 0.000 2.728 386 L HA 0.246 4.586 4.340 -0.000 0.000 0.238 386 L C -0.299 176.399 176.870 -0.286 0.000 1.143 386 L CA -0.480 54.231 54.840 -0.215 0.000 0.937 386 L CB 0.912 42.850 42.059 -0.201 0.000 1.225 386 L HN 0.091 nan 8.230 nan 0.000 0.507 387 C N -0.766 118.348 119.300 -0.310 0.000 2.441 387 C HA 0.553 5.013 4.460 -0.000 0.000 0.318 387 C C 0.079 174.897 174.990 -0.286 0.000 1.222 387 C CA -1.088 57.750 59.018 -0.300 0.000 1.474 387 C CB 0.808 28.435 27.740 -0.188 0.000 2.125 387 C HN 0.136 nan 8.230 nan 0.000 0.479 388 Y N 1.173 121.421 120.300 -0.087 0.000 2.344 388 Y HA 0.674 5.224 4.550 -0.000 0.000 0.330 388 Y C 0.546 176.383 175.900 -0.105 0.000 1.330 388 Y CA -0.744 57.309 58.100 -0.077 0.000 1.479 388 Y CB 0.283 38.701 38.460 -0.069 0.000 1.428 388 Y HN 0.432 nan 8.280 nan 0.000 0.544 389 L N -0.183 121.095 121.223 0.091 0.000 2.322 389 L HA 0.737 5.077 4.340 -0.000 0.000 0.269 389 L C -0.530 176.302 176.870 -0.064 0.000 1.012 389 L CA -0.443 54.359 54.840 -0.064 0.000 0.815 389 L CB 2.152 44.121 42.059 -0.149 0.000 1.295 389 L HN 0.628 nan 8.230 nan 0.000 0.438 390 T N -0.681 113.808 114.554 -0.109 0.000 2.821 390 T HA 0.429 4.779 4.350 -0.000 0.000 0.306 390 T C -0.353 174.282 174.700 -0.108 0.000 1.313 390 T CA -0.677 61.369 62.100 -0.090 0.000 1.012 390 T CB 1.710 70.534 68.868 -0.073 0.000 1.298 390 T HN 0.723 nan 8.240 nan 0.000 0.502 391 G N -0.323 108.428 108.800 -0.082 0.000 2.432 391 G HA2 0.696 4.656 3.960 -0.000 0.000 0.257 391 G HA3 0.696 4.656 3.960 -0.000 0.000 0.257 391 G C -0.634 174.223 174.900 -0.073 0.000 1.238 391 G CA 0.018 45.072 45.100 -0.077 0.000 0.838 391 G HN 1.153 nan 8.290 nan 0.000 0.547 392 L N 0.467 121.645 121.223 -0.074 0.000 2.720 392 L HA 0.935 5.275 4.340 -0.000 0.000 0.261 392 L C 0.401 177.237 176.870 -0.057 0.000 1.046 392 L CA -0.964 53.837 54.840 -0.066 0.000 0.886 392 L CB 1.206 43.220 42.059 -0.075 0.000 1.493 392 L HN 0.834 nan 8.230 nan 0.000 0.407 393 T N 0.000 114.525 114.554 -0.048 0.000 3.816 393 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 393 T CA 0.000 62.076 62.100 -0.040 0.000 1.349 393 T CB 0.000 68.849 68.868 -0.032 0.000 0.612 393 T HN 0.000 nan 8.240 nan 0.000 0.658